diff --git a/.gitignore b/.gitignore index 7770254..4f0cc19 100644 --- a/.gitignore +++ b/.gitignore @@ -121,8 +121,14 @@ venv.bak/ .mypy_cache/ # Development Folders -Documentation/ -Development/ -*.7z -*.ini -*.log +Development/Franklin +Development/Old Versions +Development/Documentation +Development/Extras +Paths/ +#*.7z +#*.ini +#*.log +*.sln +.vs/Frhodo_dev/v16/.suo +*.pyproj diff --git a/Development/Ideas.txt b/Development/Ideas.txt new file mode 100644 index 0000000..913e075 --- /dev/null +++ b/Development/Ideas.txt @@ -0,0 +1,108 @@ +***** see Engines +***** Address mplcairo for non windows systems +***** see Recast Reaction Rate Eqns +***** bug: Sim Explorer: if old mech species > new mech species/rxn, loading can cause outside vector range +**** bug: changing x axis to reverse reaction rate and selecting reaction causes crash + +***** fix loading mech with unknown species (mix table doesn't update and plot doesn't show legend) +**** bug: loading Z:\BilBo Models\cycloheptane\2018\Mechanisms as experiment file +*** updating coef is causing rate to call twice +*** bug: need to set limits on dependent reaction inputs +*** bug: moving SIM line after optimizing causes it to show unopt SIM until mech is changed +** if rate const unc value is reduced and value now lies outside range, update a coef +** auto adjust subplots (https://matplotlib.org/3.1.0/gallery/pyplots/auto_subplots_adjust.html) +* make set copying come from data instead of from table text +* change ode solver to solve until event rather than tf. Reinitialize solver? +* if error in shock properties: replace incident/reflected shock values with - +* qfilesystemwatcher to watch directory for file changes (update mech, new shocks etc) +* keep last used conditions the same if composition changes +* add toolbar commands for keyboard shortcuts of plot +* change keyword to search for exp data? box maybe? +* weight grid spacing based on derivatives of weight instead of experimental data + +Engines: +***** sensitivity analysis (Vyaas) +***** for slow simulations: update plot as calculation is performed or somehow update user +** pytorch for ode solver? +** consider diffeqpy (juliadiffeq) to solve ODE. Should be faster and has more options +** julia alternative: Implement cvode (sundials) for scipy or from cantera: https://pypi.org/project/scikits.odes/ +** faster Python: https://www.ibm.com/developerworks/community/blogs/jfp/entry/Python_Meets_Julia_Micro_Performance?lang=en +** speed up with Numba + + +Main Plot: +**** need to be able to display multiple observables at a time (single pulse) +*** add ability to plot multiple experiments at once (this is useful for single pulse experiments) +** link sim on plot with reactions in tables (colored legend for reaction history) +** delete history lines in a better way (last used or empty line) +* intercept home from toolbar and make it rescale instead + +Thermo Tables: +***** add thermo in tables +***** edit thermo alter h and s by scaling appropriate coefficients + +Save: +*** add list of reactions and reaction number as output file +*** search box for species and reactions in save dialog + +SIM Explorer: +***** normalize by peak option in Sim Explorer +**** add to sim explorer: all positive|all negative density gradients under both % and regular by maximum and minimum +*** add right click option on sim explorer lines to scale +*** multiple experiment values +** SIM Explorer: right click should offer y2 scale settings +** make Sim_Explorer_Plot legends grow down after being moved +** bug: Sim Explorer legends visually duplicate if moved together and then legend is recreated + +Recast Reaction Rate Eqns: +***** add option to recast mechanism to modified arrhenius with checkbox, unit selection box, and pressure spinbox +***** right click menu option to recast falloff reaction +***** include fit all option +***** show maximum error of arrhenius fit +***** flag rxn if error in fit > user specified bounds +***** provide options for individual temperature ranges/pressure etc +***** change color and add warning if rxn has been recast +***** output commented original values/commented refit arrhenius values/new values + +Optimization: +***** move interpolation out of time_adjust_func +***** is x0 being reset? +***** proper uncertainties (coef_err = sqrt(diag(inv(Hessian)))) numdifftools for hessian +***** studentized residuals for deleted residuals to calculate median: https://stackoverflow.com/questions/45485144/how-to-compute-studentized-residuals-in-python +***** save output log +**** temperature dependent branching ratio constraint for n reactions +**** residual plot +**** loss/sse plot +**** switch to scikit-learn for kernal density bandwidth (cross validation) +**** sum loss for each shock and compare, show outlier experiment on series viewer +**** do saving opt better +*** account for uncertainty in shock velocity +*** pytables: more efficient storing of experimental data? +*** numexpr: faster computation +** modify time based on weighting function. Don't need to calculate when weight = 0 +** bug: if weights adjusted on shock with error and next shock weights defined, weight max set to 1 on bad shock +** lmfit-py instead of curve_fit if constraints are needed +* optimize RRKM/ME parameters instead of arrehenius parameters +* can base weight function on sensitivity analysis +* optimization libraries of note: COIN-OR, IPOPT, J. D. Powell's algorithms. NLOpt includes BOBYQA and others +* change from sse to must fit within 95% confidence interval of experiment? +* remove "load series into memory" requirement +* would save time but doesn't seem to work, cross-correlation for calculation of timeshift for t_unc + +Loading: +**** abstract file loading system +*** remove requirement for Sample Rate in exp file +*** remove requirements for raw signal files + +Rate of Production Analysis Plot: +***** Create widgets +***** Process in memory +**** Networkx? + +Misc: +**** preferences menu/global settings for things like generated mech directory +*** bug: ctrl+c not working on scientific spinboxes, probably related to hover shortcuts not working +*** change spinboxes to scientific spinboxes +*** boundary layer effects in shock solver +*** add table of kinetic values etc with preset and movable column/row order +** SI units or CGS units output option \ No newline at end of file diff --git a/Development/Random Testing/Chemkin 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4.99931427E+01 4 +OC6H4OH 4/ 9/ 9 THERMC 6H 5O 2 0G 300.000 5000.000 1403.000 11 + 2.22718210E+01 1.21038561E-02-4.18429526E-06 6.54475399E-10-3.81746504E-14 2 +-2.34827539E+04-9.61035467E+01-8.02205657E+00 1.09403210E-01-1.23489276E-04 3 + 6.56286805E-08-1.31527870E-11-1.55949156E+04 5.72175202E+01 4 +O-C6H4O2 AK0405C 6H 4O 2 0G 270.000 3000.000 1370.00 1 + 1.23614349E+01 2.40491397E-02-1.16529057E-05 2.71332785E-09-2.47593219E-13 2 +-1.67079717E+04-4.00310857E+01-2.36179712E+00 6.86058343E-02-6.39129516E-05 3 + 3.06903009E-08-5.97357785E-12-1.26704431E+04 3.53724482E+01 4 +P-C6H4O2 AK0405C 6H 4O 2 0G 270.000 3000.000 1370.00 1 + 1.23423732E+01 2.40612690E-02-1.16565184E-05 2.71393504E-09-2.47643065E-13 2 +-2.06185312E+04-4.08244024E+01-2.43170113E+00 6.87937608E-02-6.41382837E-05 3 + 3.08126855E-08-5.99832072E-12-1.65696994E+04 3.48309430E+01 4 +O-OC6H5OJ WKM C 6O 2H 5 0G 300.000 5000.000 1400.000 01 + 1.84625733E+01 1.57607263E-02-5.44671499E-06 8.51765760E-10-4.96759541E-14 2 +-1.72770226E+02-7.28742484E+01-2.65459198E+00 7.17179095E-02-6.31552372E-05 3 + 2.81132946E-08-4.97463333E-12 6.45283150E+03 3.81123139E+01 4 +P-OC6H5OJ WKM C 6O 2H 5 0G 300.000 5000.000 1400.000 01 + 1.82799770E+01 1.59280974E-02-5.50765220E-06 8.61649836E-10-5.02677539E-14 2 +-6.25907994E+01-7.25809444E+01-3.29683290E+00 7.27365977E-02-6.36158220E-05 3 + 2.80683553E-08-4.92279426E-12 6.73402222E+03 4.09349895E+01 4 +P-C6H3O2 AK0505C 6H 3O 2 0G 270.000 3000.000 1290.00 1 + 1.22963699E+01 2.15055142E-02-1.07516136E-05 2.57528163E-09-2.41023652E-13 2 + 1.15428998E+04-3.72584002E+01-1.57852347E+00 6.55376473E-02-6.50308721E-05 3 + 3.32026554E-08-6.86665555E-12 1.51750093E+04 3.31518638E+01 4 +C5H6 T 1/90C 5H 6 0 0G 200.000 6000.000 1000. 1 + 0.99757848E+01 0.18905543E-01-0.68411461E-05 0.11099340E-08-0.66680236E-13 2 + 0.11081693E+05-0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 3 +-0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 0.16152485E+05 4 +C5H5 TAK0505C 5H 5 0 0G 298.150 3500.000 969.35 1 + 1.33675715E+00 3.24793912E-02-1.67587774E-05 4.03514137E-09-3.70739036E-13 2 + 3.00730524E+04 1.60315806E+01-3.97555452E+00 7.41370991E-02-1.11803345E-04 3 + 9.04628776E-08-2.80999747E-11 3.01769405E+04 3.67153636E+01 4 +C5H6-L 2/ 5/ 9 THERMC 5H 6 0 0G 300.000 5000.000 1372.000 21 + 1.29600892E+01 1.48953758E-02-5.23622902E-06 8.27916389E-10-4.86464523E-14 2 + 2.38180800E+04-4.25312093E+01 3.58448213E+00 3.24459626E-02-1.70150991E-05 3 + 4.22715914E-09-4.18452556E-13 2.76514681E+04 9.60644208E+00 4 +C#CCVCCJ GLAR C 5H 5 0 0G 300.000 5000.000 1396.000 11 + 1.41230912E+01 1.14233190E-02-3.95851276E-06 6.20128961E-10-3.62097887E-14 2 + 4.25158384E+04-5.02942871E+01-6.16143558E-01 5.06466579E-02-4.48561743E-05 3 + 2.02459419E-08-3.64542145E-12 4.71532377E+04 2.71623299E+01 4 +C5H7 1/22/ 9 WKM C 5H 7 0 0G 300.000 5000.000 1377.000 31 + 1.36630213E+01 1.68061358E-02-5.98746539E-06 9.55341072E-10-5.64951981E-14 2 + 1.27238941E+04-5.46331286E+01-6.75118368E+00 6.06461693E-02-4.01260152E-05 3 + 1.22051562E-08-1.33459844E-12 2.01365277E+04 5.62694938E+01 4 +CVCCJCVC 3/1/95 Z&B C 5H 7 0 0G 300.000 5000.000 1388.000 21 + 1.40879309E+01 1.62398907E-02-5.64768950E-06 8.86857524E-10-5.18698993E-14 2 + 1.76798698E+04-5.13735038E+01-2.94595603E+00 5.68783623E-02-4.31336497E-05 3 + 1.68169537E-08-2.67926433E-12 2.35156925E+04 3.98188778E+01 4 +CVCCVCCJ Z&B C 5H 7 0 0G 300.000 5000.000 1386.000 21 + 1.47302883E+01 1.59030900E-02-5.57729508E-06 8.80604825E-10-5.16963733E-14 2 + 1.74050791E+04-5.42670706E+01-1.60087476E+00 5.38764703E-02-3.96302225E-05 3 + 1.49599474E-08-2.31995284E-12 2.31199746E+04 3.35492960E+01 4 +CVCCJCVCOH 10/6/95 Z&B C 5H 7O 1 0G 300.000 5000.000 1397.000 31 + 1.67465815E+01 1.58357240E-02-5.44954706E-06 8.49881387E-10-4.94743246E-14 2 +-4.30972870E+03-6.19378748E+01-2.91175436E+00 6.69362484E-02-5.71603047E-05 3 + 2.48753749E-08-4.33243894E-12 1.96441523E+03 4.17454344E+01 4 +HOCVCCVO 1/26/ 9 WKM C 3H 4O 2 0G 300.000 5000.000 1413.000 21 + 1.66505478E+01 6.11745137E-03-2.09080785E-06 3.24985683E-10-1.88875073E-14 2 +-3.82179939E+04-6.36794754E+01-2.01837189E+00 6.26539783E-02-6.73359280E-05 3 + 3.39430425E-08-6.48917648E-12-3.31367523E+04 3.18162860E+01 4 +CVCCVCCOH 1/23/ 9 WKM C 5H 8O 1 0G 300.000 5000.000 1396.000 31 + 1.63079670E+01 1.79957763E-02-6.03115896E-06 9.23992259E-10-5.31254053E-14 2 +-1.58204603E+04-5.84137244E+01-5.31488384E-01 6.06983915E-02-4.81499862E-05 3 + 2.00308244E-08-3.38987282E-12-1.03301302E+04 3.07961436E+01 4 +OC5H7O 1/22/ 9 WKM C 5H 7O 2 0G 300.000 5000.000 1375.000 31 + 1.65416953E+01 1.86677673E-02-6.44836048E-06 1.00787611E-09-5.87521858E-14 2 +-2.82017168E+04-5.47258181E+01 4.88394767E+00 4.03401300E-02-1.97774150E-05 3 + 3.68903501E-09-3.40202384E-14-2.35295942E+04 9.97070337E+00 4 +OC4H6O 1/23/ 9 WKM C 4H 6O 2 0G 300.000 5000.000 1382.000 31 + 1.41894774E+01 1.53345510E-02-5.24594862E-06 8.14655154E-10-4.72759368E-14 2 +-4.10001835E+04-4.43771751E+01 4.21628848E+00 3.57422725E-02-2.04226185E-05 3 + 5.63821367E-09-5.88888993E-13-3.72055911E+04 1.02814620E+01 4 +OC4H5O 1/23/ 9 WKM C 4H 5O 2 0G 300.000 5000.000 1388.000 21 + 1.32138775E+01 1.37339051E-02-4.62639517E-06 7.10941370E-10-4.09538499E-14 2 +-2.16535271E+04-3.64185255E+01 4.60550978E+00 3.30498712E-02-2.13102363E-05 3 + 7.37021089E-09-1.08289438E-12-1.85460831E+04 1.01599453E+01 4 +O2CCHOOJ Z&B C 2H 1O 4 0G 300.000 5000.000 1682.000 01 + 1.09910849E+01 7.46985861E-03-2.75568271E-06 4.51353051E-10-2.72108652E-14 2 +-3.51335323E+04-2.11652231E+01 8.91497688E+00 8.60571847E-03 5.24416766E-07 3 +-2.79301331E-09 7.62963051E-13-3.40867754E+04-8.72978273E+00 4 +HOCVCCJVO 1/26/ 9 WKM C 3H 3O 2 0G 300.000 5000.000 1414.000 11 + 1.52720985E+01 5.02586331E-03-1.68408578E-06 2.58390706E-10-1.48849424E-14 2 +-1.98506828E+04-5.54641734E+01 6.07270082E-01 4.96011303E-02-5.32300885E-05 3 + 2.68392951E-08-5.13094510E-12-1.58814562E+04 1.94817133E+01 4 +C5H5OH 5/ 2/91 THE.MC 5H 6O 1 0G 300.000 5000.000 1398.000 11 + 1.53433477E+01 1.50754059E-02-5.13553582E-06 7.95807816E-10-4.61311517E-14 2 +-1.19645453E+04-5.85204430E+01-4.26822012E+00 6.62446749E-02-5.68494038E-05 3 + 2.46858526E-08-4.26820696E-12-5.75581338E+03 4.47962850E+01 4 +C5H5O 5/16/90 THERMC 5H 5O 1 0G 300.000 5000.000 1392.000 01 + 1.48322894E+01 1.40483376E-02-4.92302051E-06 7.77041219E-10-4.56103939E-14 2 + 1.45523665E+04-5.73228191E+01-2.83112840E+00 5.67277287E-02-4.44757303E-05 3 + 1.74924447E-08-2.76004847E-12 2.04992154E+04 3.69634411E+01 4 +C5H4OH T 8/99C 5H 5O 1 0G 200.000 6000.000 1000. 1 + 1.33741248E+01 1.51996469E-02-5.45685046E-06 8.80944866E-10-5.27493258E-14 2 + 2.20358027E+03-4.59569069E+01-1.28398054E+00 4.90298511E-02-1.35844414E-05 3 +-2.92983743E-08 1.90820619E-11 6.37364803E+03 3.08073591E+01 8.00114499E+03 4 +C5H4O T 8/99C 5H 4O 1 0G 200.000 6000.000 1000. 1 + 1.00806824E+01 1.61143465E-02-5.83314509E-06 9.46759320E-10-5.68972206E-14 2 + 1.94364771E+03-2.94521623E+01 2.64576497E-01 3.34873827E-02 1.67738470E-06 3 +-2.96207455E-08 1.54431476E-11 5.11159287E+03 2.35409513E+01 6.64245999E+03 4 +C5H3O TAK0905C 5H 3O 1 0G 300.000 3500.000 1500.00 1 + 1.19961781E+01 1.34287065E-02-5.90045309E-06 1.22553862E-09-9.86114716E-14 2 + 2.89592010E+04-4.07548249E+01-3.03242604E+00 5.43937201E-02-4.95018348E-05 3 + 2.25523751E-08-4.10727920E-12 3.35644081E+04 3.78374823E+01 4 +CJVCCVCCVO 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1396.000 21 + 1.62360823E+01 1.18297101E-02-4.11454219E-06 6.46026823E-10-3.77767639E-14 2 + 1.93499885E+04-5.83498817E+01-5.06628841E-01 6.04671965E-02-5.97396749E-05 3 + 2.96804228E-08-5.76240010E-12 2.42765544E+04 2.82994148E+01 4 +CVCCVCCJVO 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1399.000 11 + 1.53178248E+01 1.27352911E-02-4.35882964E-06 6.76912763E-10-3.92771371E-14 2 + 7.60582726E+03-5.43599625E+01-2.18492198E-01 5.92100223E-02-5.89241174E-05 3 + 2.97411920E-08-5.85244770E-12 1.20600764E+04 2.55968530E+01 4 +CJVCCVO 4/ 8/94 THERMC 3H 3O 1 0G 300.000 5000.000 1402.000 11 + 1.07482537E+01 6.19822688E-03-2.06130981E-06 3.14418872E-10-1.80309517E-14 2 + 1.51410162E+04-3.01266033E+01 1.46654466E+00 3.23390476E-02-3.05588208E-05 3 + 1.44081861E-08-2.65600505E-12 1.78850058E+04 1.80850321E+01 4 +END \ No newline at end of file diff --git a/Development/Random Testing/Chemkin Export/AramcoMech2.0.mech b/Development/Random Testing/Chemkin Export/AramcoMech2.0.mech new file mode 100644 index 0000000..045a876 --- /dev/null +++ b/Development/Random Testing/Chemkin Export/AramcoMech2.0.mech @@ -0,0 +1,8659 @@ + +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\START_SPECIES_LIST +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +ELEMENTS +C +H +N +O +AR +HE +END +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +SPECIES +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: DILUENTS +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: +AR +N2 +HE +!\END_SPECIES_MODULE: DILUENTS +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: \H2_O2 +!\MODCOMMENTS: A. Keromnes, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C.J. Sung, J. Herzler, C. Naumann, P. Griebel, +!\MODCOMMENTS: O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran +!\MODCOMMENTS: An Experimental and Detailed Chemical Kinetic Modelling Study of Hydrogen and Syngas Mixtures at Elevated Pressures" +!\MODCOMMENTS: Combustion and Flame (2013) 160 995-1011. +!\MODWARNINGS: +!\MODSUBMECHS: \H2 \O2 \H2O \H2O2 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \H2 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +H2 +H +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \O2 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +O2 +O +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \H2O +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +H2O +OH +OHV +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \H2O2 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +H2O2 +HO2 +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_SPECIES_MODULE: \H2_O2 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: \C1 +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: \CO \CH4 \CH3OH \CH2O +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CO +!\MODCOMMENTS: A. Keromnes, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C.J. Sung, J. Herzler, C. Naumann, P. Griebel, +!\MODCOMMENTS: O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran +!\MODCOMMENTS: An Experimental and Detailed Chemical Kinetic Modelling Study of Hydrogen and Syngas Mixtures at Elevated Pressures" +!\MODCOMMENTS: Combustion and Flame (2013) 160 995-1011. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +CO +CO2 +!\OXIDSPEC: +HOCO +!---------------------------------------------------------------------------------------------------------------------------------- +! C1--C2 Mechanism from: +! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran +! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels +! Int. J. Chem. Kinet. (2013) 45(10) 638-675. +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH4 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +CH4 +CH3 +CH2 +CH2(S) +C +CH +CHV +!\OXIDSPEC: +CH3O2H +CH3O2 +CH2O2H +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3OH +! U. Burke, W.K. Metcalfe, S.M. Burke, K.A. Heufer, P. Dagaut, H.J. Curran +! A Detailed Chemical Kinetic Modeling, Ignition Delay time and Jet-Stirred Reactor Study of Methanol Oxidation +! Combust. Flame (2016) 165 125-136. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +CH3OH +CH3O +CH2OH +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH2O +! C1--C2 Mechanism from: +! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran +! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels +! Int. J. Chem. Kinet. (2013) 45(10) 638-675. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +CH2O +HCO +HCOH +!\OXIDSPEC: +HO2CHO +HOCH2O2H +HOCH2O2 +OCH2O2H +HOCH2O +O2CHO +HOCHO +OCHO +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_SPECIES_MODULE: \C1 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: \C2 +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: \C2H6 \CH3CHO \CH2CO \C2H4 \C2H2 \C2H5OH \CH3OCH3 \CH3OCHO +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H6 +! C1--C2 Mechanism from: +! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran +! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels +! Int. J. Chem. Kinet. (2013) 45(10) 638-675. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C2H6 +C2H5 +!\OXIDSPEC: +C2H5O2H +C2H5O2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H4 +! M.M. Kopp, N.S. Donato, E.L. Petersen, W.K. Metcalfe, S.M. Burke, H.J. Curran +! Ignition and oxidation of ethylene-air mixtures at elevated pressures. Part 1: Experimental results +! J. Propul. Power (2014) 30(3) 790-798. +! +! M.M. Kopp, E.L. Petersen, W.K. Metcalfe, S.M. Burke, H.J. Curran +! Ignition and oxidation of ethylene-air mixtures at elevated pressures. Part 2: chemical kinetics +! J. Propul. Power (2014) 30(3) 799-811. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C2H4 +C2H3 +!\OXIDSPEC: +CHOCHO +C2H3OOH +C2H3OO +CHCHO +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H2 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C2H2 +C2H +H2CC +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H5OH +! G. Mittal, S.M. Burke, V.A. Davies, B. Parajuli, W.K. Metcalfe, H.J. Curran +! Autoignition of ethanol in a rapid compression machine +! Combust. Flame (2014) 161(5) 1164-1171. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C2H5OH +C2H5O +PC2H4OH +SC2H4OH +!\OXIDSPEC: +O2C2H4OH +C2H4O2H +C2H4O1-2 +C2H3O1-2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +CH3CHO +CH3CO +CH2CHO +!\OXIDSPEC: +O2CH2CHO +HO2CH2CO +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H3OH +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C2H3OH +C2H2OH +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH2CO +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +CH2CO +HCCO +HCCOH +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \ACID +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +!\OXIDSPEC: +CH3CO3H +CH3CO3 +CH3CO2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3OCH3 +! U. Burke, K.P. Somers, P. O'Toole, C.M. Zinner, N. Marquet, G. Bourque, E.L. Petersen, W.K. Metcalfe, Z. Serinyel, H.J. Curran +! An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures +! Combust. Flame (2015) 162(2) 315-330. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +CH3OCH3 +CH3OCH2 +!\OXIDSPEC: +CH3OCH2O2H +CH3OCH2O2 +CH2OCH2O2H +O2CH2OCH2O2H +HO2CH2OCHO +OCH2OCHO +HOCH2OCO +CH3OCH2O +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3OCHO +! U. Burke, K.P. Somers, P. O'Toole, C.M. Zinner, N. Marquet, G. Bourque, E.L. Petersen, W.K. Metcalfe, Z. Serinyel, H.J. Curran +! An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures +! Combust. Flame (2015) 162(2) 315-330. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +CH3OCHO +CH3OCO +CH2OCHO +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_SPECIES_MODULE: \C2 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: \C3 +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: \CH3COCH3 \C2H3CHO \C2H5CHO \C3H8 \C3H6 \C3H4-A \C3H4-P +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C3H8 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C3H8 +IC3H7 +NC3H7 +!\OXIDSPEC: +NC3H7O2H +NC3H7O2 +IC3H7O2H +IC3H7O2 +NC3H7O +IC3H7O +C3H6OOH1-2 +C3H6OOH1-3 +C3H6OOH2-1 +C3H6OOH1-2O2 +C3H6OOH1-3O2 +C3H6OOH2-1O2 +C3KET12 +C3KET13 +C3H51-2,3OOH +C3H52-1,3OOH +C3H5O1-2OOH-3 +C3H5O1-3OOH-2 +C3H6O1-2 +C3H6O1-3 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C3H6 +! S.M. Burke, W.K. Metcalfe, O. Herbinet, F. Battin-Leclerc, F.M. Haas, J. Santner, F.L. Dryer, H.J. Curran +! An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors +! Combust. Flame (2014) 161(11) 2765-2784. +! +! S.M. Burke, U. Burke, O. Mathieu, I. Osorio, C. Keesee, A. Morones, E. Petersen, W. Wang, T. DeVerter, M. Oehlschlaeger, B. Rhodes, +! R. Hanson, D. Davidson, B. Weber, C-J. Sung, J. Santner, Y. Ju, F. Haas, F. Dryer, E. Volkov, E. Nilsson, A. Konnov, M. Alrefae, +! F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc +! An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements +! Combust. Flame (2015) 162(2) 296-314. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C3H6 +C3H5-A +C3H5-S +C3H5-T +CC3H6 +!\OXIDSPEC: +C3H5O +CH2CHOCH2 +CH3CHCHO +AC4H7OOH +C3H6OH1-2 +CH3CHCO +AC3H5OOH +C3H6OH2-1 +HOC3H6O2 +!TQJC3H6OH TQC3H6OI QC3H5OHP CCY(COC)OH IQJC3H6OH IQC3H6OT CY(COC)COH CHOCOHCH3 CY(CCOC)OH +!TQC3H5OHI TQC3H5OHIO2 TQC3H5OHIQ-I TQC3H5OHIQ-P C2H3COHOOH COHOOHCY(COC) OHCY(COCC)OOH +!TQC3H5OHTO2 OHCOCOOHCH3 IQC3H5OHPJ IQC3H5OHPJO2 IQC3H5OTQ-I HO2CH2CHO IQC3H5OHQ-SJ +SC3H5OH +IC3H5OH +C3H5OH +CH2CCH2OH +!CHOCOHCH2OOH +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C3H4-A\C3H4-P +! S.M. Burke, W.K. Metcalfe, O. Herbinet, F. Battin-Leclerc, F.M. Haas, J. Santner, F.L. Dryer, H.J. Curran +! An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors +! Combust. Flame (2014) 161(11) 2765-2784. +! +! S.M. Burke, U. Burke, O. Mathieu, I. Osorio, C. Keesee, A. Morones, E. Petersen, W. Wang, T. DeVerter, M. Oehlschlaeger, B. Rhodes, +! R. Hanson, D. Davidson, B. Weber, C-J. Sung, J. Santner, Y. Ju, F. Haas, F. Dryer, E. Volkov, E. Nilsson, A. Konnov, M. Alrefae, +! F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc +! An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements +! Combust. Flame (2015) 162(2) 296-314. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C3H4-P +C3H4-A +C3H3 +CC3H4 +C3H2 +H2CCC(S) +C3H2(S) +C3H2C +!\OXIDSPEC: +PC3H4OH-2 +SC3H4OH +C3H3O +C3H3O2H +C2HCHO +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H5CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C2H5CHO +C2H5CO +CH2CH2CHO +C2H3CHO +C2H3CO +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3COCH3 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +CH3COCH3 +CH3COCH2 +!\OXIDSPEC: +CH3COCH2O2 +CH3COCH2O +C3KET21 +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_SPECIES_MODULE: \C3 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: \C4 +!\MODCOMMENTS: TC3H6OH/IC3H5Q/CH3COCHO ARE (?) C3 SPECIES BUT ARE UNIQUE TO I-C4H8 SO IS INCLUDED IN C4 MODULE +!\MODWARNINGS: +!\MODSUBMECHS: \C4H10 \IC4H10 \IC4H8 \C4H8-1 \C4H8-2 \C4H6 \C4H612 \C4H6-2 \C4H4 \C4H2 \NC3H7CHO \C2H5COCH3 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H10 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C4H10 +PC4H9 +SC4H9 +!\OXIDSPEC: +PC4H9O +SC4H9O +PC4H9O2 +SC4H9O2 +PC4H9O2H +SC4H9O2H +C4H8OOH1-2 +C4H8OOH1-3 +C4H8OOH1-4 +C4H8OOH2-1 +C4H8OOH2-3 +C4H8OOH2-4 +C4H8O1-2 +C4H8O1-3 +C4H8O1-4 +C4H8O2-3 +C4H8OOH1-2O2 +C4H8OOH1-3O2 +C4H8OOH1-4O2 +C4H8OOH2-1O2 +C4H8OOH2-3O2 +C4H8OOH2-4O2 +C4H71-2,4OOH +C4H72-1,3OOH +C4H72-1,4OOH +C4H71-2,3OOH +C4H7O1-3OOH-4 +C4H7O1-3OOH-2 +C4H7O1-2OOH-4 +C4H7O1-4OOH-2 +C4H7O1-2OOH-3 +C4H7O2-3OOH-1 +C4H72-1OOH +NC4KET12 +NC4KET13 +NC4KET14 +NC4KET21 +NC4KET23 +NC4KET24 +C4H71-3OOH +C4H71-3,4OOH +C4H72-3,4OOH +HO2CH2CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \IC4H10 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +IC4H10 +IC4H9 +TC4H9 +!\OXIDSPEC: +TC4H9O +IC4H9O +IC4H8O +IC3H7CHO +IC3H7CO +IC3H6CHO +TC3H6CHO +IC3H5CHO +TC3H6O2CHO +IC3H5O2HCHO +TC3H6O2HCO +TC3H6OCHO +IC3H6CO +IC3H5CO +IC3H4CHO-A +SC4H7OH-I +IC4H9O2 +TC4H9O2 +IC4H8O2H-I +IC4H8O2H-T +TC4H8O2H-I +CC4H8O +IC4H8OOH-IO2 +IC4H8OOH-TO2 +TC4H8OOH-IO2 +IC4KETII +IC4KETIT +TIC4H7Q2-I +IIC4H7Q2-I +IIC4H7Q2-T +IC4H7OOH +IC4H9O2H +TC4H9O2H +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \IC4H8 +! C-W. Zhou, Y. Li, E. O'Connor, K.P. Somers, S. Thion, C. Keesee, O. Mathieu, E.L. Petersen, T. A. DeVerter, M.A. Oehlschlaeger, +! G. Kukkadapu, C-J. Sung, M. Alrefae, F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc, J. Santner, Y. Ju, +! T. Held, F.M. Haas, F.L. Dryer, H.J. Curran, Comprehensive experimental and modeling study of isobutene oxidation +! Combust. Flame (2016) accepted. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +IC4H8 +IC4H7 +IC4H7-I1 +!\OXIDSPEC: +IC4H7O2 +IC4H6OOH-I +CCYCCOOC-T1 +C2CYCOOC-I1 +IC4H7O +CVCYCCOC +CCYC2OCO +CCYCCOOC-I2 +CHOIC3H6O +IC3H5OOCH2 +CCYCCO-T1 +IC4H8OH-IT +IC4H8OH-TI +IC4H7OH +IC4H8OH +IC4H6OH +TQJC4H8OH +TQC4H8OI +QC4H7OHP +TQC4H7OHI +CCY(CCO)COH +C2CY(COC)OH +IQJC4H8OH +IC3H6OHCHO +IQC4H8OT +IQC4H7OHT +CCY(CCOC)OH +CH2COHCH2OOH +TC3H6OH +TQC4H7OHIO2 +TQC4H7OHTO2 +TQC4H7OHIQ-I +TQC4H7OHIQ-P +IC3H5COHQ +CH2CQCOHQ +IC3H5Q +COHQCYC(COC) +QCYC(CCOC)OH +HOCOCQ(CH3)2 +IQC4H7OHTO2 +IQC4H8OTQ-I +IQC4H7OHTQ-P +CHOC(CH3)OHCH2Q +CO(CH2OOH)2 +CH3COCHO +IC3H5OCH2 +IC4H7OOCH3 +IC4H7OOIC4H7 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H8-1\C4H8-2 +! Y. Li, C-W. Zhou, K.P. Somers, K. Zhang, H.J. Curran +! The Oxidation of 2-Butene: A High Pressure Ignition Delay, Kinetic Modeling Study and Reactivity Comparison with Isobutene and 1-Butene +! Proc. Combust. Inst. (2017) submitted. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C4H8-1 +C4H8-2 +C4H71-1 +C4H71-2 +C4H71-3 +C4H71-4 +C4H72-2 +!\OXIDSPEC: +C4H71-O +PC4H8OH-2 +SC4H8OH-1 +SC4H8OH-3 +C4H71-3OH +C4H71-4OH +C4H71-1OH +C4H71-2OH +C4H72-1OH +C4H72-2OH +SQC4H8OP +PQC4H8OS +PQC4H7OHS-3 +NC4KET12OH +SQC4H7OHS-4 +SQC4H8OS +NC4KET23OH +SC4H8OH-3O2 +CCY(COCC)OH +C4H7O2-1 +C4H6-1 +AC3H5OCH2 +IC4H6Q2-II +C5H10-2 +CC5H10 +C6H10D24 +C5H91-3 +C5H92-4 +C5H92-5 +C5H91-4 +C5H91-5 +C5H9O2-4 +SC3H5OCH2-1 +C8H141-5,3-4 +C8H141-5,3 +C8H142-6 +C8H131-5,3-4,TA +C8H131-5,3,TA +C8H131-5,3,SA +C8H131-5,3,PA +C8H132-6,SA +C8H132-6,PA +C6H101-3,3 +C8H131-5,3-4,TAO +C8H131-5,3,TAO +C8H131-5,3,SAO +C8H131-5,3,PAO +C8H132-6,SAO +C8H132-6,PAO +C7H111-5,3,6P +C7H111-5,1P +!NEW 24092915 ADDED +C4H64,2-1OH +C4H63,1-1OH +C4H63,1-3OH +C4H63,1-2OH +C4H5OH-13 +SQC4H7OHP-4 +CY(CCCO)COH +NC4KET21OH +C2H5CHOHCO +CH3COCOHCH3 +C2H4COCH2OH +CH3COHCO +CH2COHCHO +SQC4H7OHP-4O2 +PQC4H7OHS-3O2 +SQC4H7OHS-4O2 +C4H7O2-1,3OOH +NC4KET13OH-2 +NC4KET24OH-1 +NC4KET24OH-3 +C4H6OHOOH1-4-3 +C4H6OHOOH2-2-1 +C4H6OHOOH1-3-4 +C4H6OHOOH1-2-3 +HOCH2CHO +C4H71-4OOH +C4H71-4O2 +C4H61-3OOH4 +C4H6O1-3OOH4 +C4H6O2-1OOH4 +HOCH2COCH2 +HOCH2CO +HOCHCHO +PC3H4OH-3 +PC3H4OH-1 +CH3COCHOH +SC2H2OH +PC4H8OH-1 +PC4H8OH-3 +C4H7O1-4 +PC4H8OH-4 +SC4H8OH-2 +CH2COHCO +C4H72-2O2 +C4H71-1O2 +C4H71-2O2 +C3H6OH1-1 +PC4H8OH-2O2 +SC4H8OH-1O2 +C4H71-3OOCH3 +C4H72-1OOCH3 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H6\C4H612\C4H6-2\C4H4\C4H2 +! C.-W. Zhou under development +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C4H6 +C4H612 +C4H6-2 +C4H5-I +C4H5-N +C4H5-2 +C4H4 +C4H3-I +C4H3-N +C4H2 +!\OXIDSPEC: +C4H6O25 +C2H3CHOCH2 +C4H4O +C4H6O23 +CH2CHCHCHO +H2C4O +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \NC3H7CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +NC3H7CHO +NC3H7CO +C3H6CHO-1 +C3H6CHO-2 +C3H6CHO-3 +SC3H5CHO +SC3H5CO +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H5COCH3 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C2H5COCH3 +C2H5COCH2 +CH2CH2COCH3 +CH3CHCOCH3 +C2H3COCH3 +!\OXIDSPEC: +CH3CHOOCOCH3 +CH2CHOOHCOCH3 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H5CHCO +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C2H5CHCO +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_SPECIES_MODULE: \C4 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: \C5 +! J. Bugler, B. Marks, O. Mathieu, R. Archuleta, A. Camou, C. Gregoire, K.A. Heufer, E.L. Petersen, H.J. Curran +! An Ignition Delay Time and Chemical Kinetic Modelling Study of the Pentane Isomers +! Combust. Flame (2016) 163(1) 136-156. +! +! J. Bugler, K.P. Somers, E.J. Silke, H.J. Curran +! Revisiting the kinetics and thermodynamics of the low-temperature oxidation pathways of alkanes: A case study of the three pentane isomers +! J. Phys. Chem. A (2015) 119(28) 7510-7527. +! +!\MODCOMMENTS: +!\MODWARNINGS: KPS, 22/07/2015 JBS PENTANE SPECIES LIST HAS TO BE ADDED AND COMBINED WITH CWS AC5H10 AS THERE ARE 1/2/3 SPECIES WHICH ARE IN BOTH MECHANISMS +!\MODWARNINGS: SEARCH FOR "\\WARNING: DUPLICATED KINETICS" FOR MORE INFO. +!\MODWARNINGS: Following species in C5 submech but are not C5 species: OCH2CHO CH2OCH2CHO C2H4OCHO C4H7O1-4 C4H7O2-1 +!\MODSUBMECHS: \NC5H12 \IC5H12 \NEOC5H12 \AC5H10 \BC5H10 \CC5H10 \B13DE2M \TC4H8CHO \PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 \C5H9O12-5\C5H9O13-5\C5H9O14-5\C5H9O23-1\C5H9O23-5\C5H9O24-1\NC3H7COCH3\C2H5COC2H5 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C5H10-1\C5H10-2 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C5H10-1 +C5H10-2 +C5H81-3 +C5H91-3 +C5H91-4 +C5H91-5 +C5H92-4 +C5H92-5 +!\OXIDSPEC: +C5H9O1-3 +C5H9O2-4 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CC5H10\BC5H10 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +BC5H10 +CC5H10 +CC5H9-A +CC5H9-B +!\OXIDSPEC: +AC5H9O-C +CC5H9O-B +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \AC5H10 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +AC5H10 +AC5H9-A2 +AC5H9-C +AC5H9-D +!\OXIDSPEC: +B2E2M1OJ +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \B13DE2M +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +B13DE2M +B13DE2MJ +B12DE3M +!\OXIDSPEC: +B2E3M1OJ +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \TC4H8CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +TC4H8CHO +!\OXIDSPEC: +O2C4H8CHO +O2HC4H8CO +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_SPECIES_MODULE: \C5 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: \C6 +! K. Zhang, C. Banyon, C. Togbe P. Dagaut, J. Bugler, H.J. Curran +! An experimental and kinetic modelling study of n-hexane oxidation +! Combust. Flame (2015) 162(11) 4194-4207 +! +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: \NC6H14 \C6H12-1\C6H12-2\C6H12-3 \NC5H11CHO \C6H10D13\C6H10D24 \C6H10-15 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C6H10D13\C6H10D24 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C6H10D24 +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C6H101-5 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C6H101-5 +C6H9-A +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_SPECIES_MODULE: \C6 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: \C8 +!\MODCOMMENTS: IC4H7CHO IS UNIQUE DECOMPOSITION PRODUCT OF H15DE2M, SO IS NOT INCLUDED IN C4 MECHANISM YET. +!\MODWARNINGS: +!\MODSUBMECHS: \H15DE25DM +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \H15DE25DM +! C-W. Zhou, Y. Li, E. O'Connor, K.P. Somers, S. Thion, C. Keesee, O. Mathieu, E.L. Petersen, T. A. DeVerter, M.A. Oehlschlaeger, +! G. Kukkadapu, C-J. Sung, M. Alrefae, F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc, J. Santner, Y. Ju, +! T. Held, F.M. Haas, F.L. Dryer, H.J. Curran, Comprehensive experimental and modeling study of isobutene oxidation +! Combust. Flame (2016) accepted. +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +H15DE25DM +H15DE25DM-S +H15DE25DM-A +!\OXIDSPEC: +H15DE25DM-AO +H15DE25DM-SO +H15DE2M-T +IC4H7CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_SPECIES_MODULE: \C8 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\SPECIES_MODULE: \AROMATIC +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: \CORE_TO_AROMATIC_LINKERS \C6H6 \C6H5OH \C5H6 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CORE_TO_AROMATIC_LINKERS +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +L-C6H4 +C-C6H4 +C6H3 +C6H2 +!\OXIDSPEC: +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C6H6 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C6H6 +FULVENE +C6H5 +!\OXIDSPEC: +C6H5OO +C6H5OOH +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C6H5OH +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C6H5OH +C6H5O +C6H4OH +!\OXIDSPEC: +OC6H4OH +O-C6H4O2 +P-C6H4O2 +O-OC6H5OJ +P-OC6H5OJ +P-C6H3O2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C5H6 +!---------------------------------------------------------------------------------------------------------------------------------- +!\PYROSPEC: +C5H6 +C5H5 +C5H6-L +C#CCVCCJ +C5H7 +CVCCJCVC +CVCCVCCJ +!\OXIDSPEC: +CVCCJCVCOH +HOCVCCVO +CVCCVCCOH +OC5H7O +OC4H6O +OC4H5O +O2CCHOOJ +HOCVCCJVO +C5H5OH +C5H5O +C5H4OH +C5H4O +C5H3O +CJVCCVCCVO +CVCCVCCJVO +CJVCCVO +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_SPECIES_MODULE: \AROMATIC +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +END +!\END_SPECIES_LIST +!\END_SPECIES_LIST +!\START_KINETICS_INPUT +REACTIONS +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\KINETICS_MODULE: \H2_O2 +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \H2 +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +H2+M<=>H+H+M +4.5770000E+019 -1.4000000E+000 +1.0440000E+005 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: + H2 / 2.500 / H2O / 12.000 / CO / 1.900 / CO2 / 3.800 / HE / 0.830 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +!\SITE: \UNDEF +H2+O<=>H+OH +5.0800000E+004 +2.6700000E+000 +6.2920000E+003 !\AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) !\COMMENT: +H2+OH<=>H+H2O +4.3800000E+013 +0.0000000E+000 +6.9900000E+003 !\AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !\COMMENT +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \H2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \O2 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +O+O+M<=>O2+M +6.1650000E+015 -5.0000000E-001 +0.0000000E+000 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: + H2 / 2.500 / H2O / 12.000 / AR / 0.830 / CO / 1.900 / CO2 / 3.800 / HE / 0.830 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +O2+H<=>O+OH +1.0400000E+014 +0.0000000E+000 +1.5286000E+004 !\AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309316 !\COMMENT: 2 PARAMETER FIT +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \O2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \H2O +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +H+OH+M<=>H2O+M +3.5000000E+022 -2.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF: LI IJCK 36: 566575, 2004 !\COMMENT:OPTIMISED TO FIT H2 AND CH4 FLAMES DATA + H2 / 0.730 / H2O / 3.650 / CH4 / 2.000 / C2H6 / 3.000 / AR / 0.380 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +O+H2O<=>OH+OH +6.7000000E+007 +1.7040000E+000 +1.4986800E+004 !\AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +O+H+M<=>OH+M +4.7140000E+018 -1.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: + H2 / 2.500 / H2O / 12.000 / AR / 0.750 / CO / 1.500 / CO2 / 2.000 / HE / 0.750 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +!=========================================================================================================== +!\SUBSPECIES: \OHV +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +H+O+M<=>OHV+M +1.5000000E+013 +0.0000000E+000 +5.9750000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: + H2 / 1.000 / H2O / 6.500 / O2 / 0.400 / N2 / 0.400 / AR / 0.350 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \DEACTIVATION \A \N \EA +!___________________________________________________________________________________________________________ +OHV+H2O<=>OH+H2O +5.9300000E+012 +5.0000000E-001 -8.6000000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV+H2<=>OH+H2 +2.9500000E+012 +5.0000000E-001 -4.4400000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV+N2<=>OH+N2 +1.0800000E+011 +5.0000000E-001 -1.2420000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV+OH<=>OH+OH +6.0100000E+012 +5.0000000E-001 -7.6400000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV+H<=>OH+H +1.3100000E+012 +5.0000000E-001 -1.6700000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV+AR<=>OH+AR +1.6900000E+012 +0.0000000E+000 +4.1350000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV<=>OH +1.4500000E+006 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV+O2<=>OH+O2 +2.1000000E+012 +5.0000000E-001 -4.7800000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV+CO2<=>OH+CO2 +2.7500000E+012 +5.0000000E-001 -9.6800000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV+CO<=>OH+CO +3.2300000E+012 +5.0000000E-001 -7.8700000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +OHV+CH4<=>OH+CH4 +3.3600000E+012 +5.0000000E-001 -6.3500000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \OHV +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \H2O +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \H2O2 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +!H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2 +!LOW/ 1.865E+025 -2.300 48749.0/ +!TROE/ 5.100E-001 1.000E-030 1.000E+030/ +H2O2(+M)<=>OH+OH(+M) +2.0000000E+012 +9.0000000E-001 +4.8749000E+004 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2, !\COMMENT: EFFICIENCIS OF H2O FROM THE SAME REF, +LOW / +2.4900000E+024 -2.3000000E+000 +4.8749000E+004 / !LOW-PRESSURE-LIMIT +TROE / +4.3000000E-001 +1.0000000E-030 +1.0000000E+030 / !TROE PARAMETERS + H2O / 7.650 / CO2 / 1.600 / N2 / 1.500 / O2 / 1.200 / HE / 0.650 / H2O2 / 7.700 / H2 / 3.700 / CO / 2.800 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +H2O2+H<=>H2O+OH +2.4100000E+013 +0.0000000E+000 +3.9700000E+003 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +H2O2+H<=>H2+HO2 +2.1500000E+010 +1.0000000E+000 +6.0000000E+003 !\AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 !\COMMENT: +H2O2+O<=>OH+HO2 +9.5500000E+006 +2.0000000E+000 +3.9700000E+003 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +H2O2+OH<=>H2O+HO2 +1.7400000E+012 +0.0000000E+000 +3.1800000E+002 !\AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 !\COMMENT: +DUP +H2O2+OH<=>H2O+HO2 +7.5900000E+013 +0.0000000E+000 +7.2690000E+003 !\AUTHOR: !\REF: !\COMMENT: +DUP +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +HO2+H<=>OH+OH +7.0790000E+013 +0.0000000E+000 +2.9500000E+002 !\AUTHOR: KPS !\REF: NOT A CLUE WHAT REFERENCE IS HERE AS MECHANISM IS A MESS !\COMMENT: WARNING +HO2+H<=>H2+O2 +1.1402000E+010 +1.0827000E+000 +5.5378000E+002 !\AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 !\COMMENT: +HO2+O<=>OH+O2 +3.2500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) +OH+HO2<=>H2O+O2 +7.0000000E+012 +0.0000000E+000 -1.0929600E+003 !\AUTHOR: ?? !\REF: hong pci 2013 1015C !\COMMENT: WARNING +DUP +OH+HO2<=>H2O+O2 +4.5000000E+014 +0.0000000E+000 +1.0929600E+004 !\AUTHOR: !\REF: !\COMMENT: +DUP +HO2+HO2<=>H2O2+O2 +1.0000000E+014 +0.0000000E+000 +1.1040883E+004 !\AUTHOR: AK !\REF: hong pci 2013, kapel 2002 !\COMMENT: WARNING +DUP +HO2+HO2<=>H2O2+O2 +1.9000000E+011 +0.0000000E+000 -1.4089248E+003 !\AUTHOR: !\REF: !\COMMENT: +DUP +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +H+O2(+M)<=>HO2(+M) +4.6500000E+012 +4.4000000E-001 +0.0000000E+000 !\AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, +LOW / +1.7370000E+019 -1.2300000E+000 +0.0000000E+000 / !LOW-PRESSURE-LIMIT +TROE / +6.7000000E-001 +1.0000000E-030 +1.0000000E+030 +1.0000000E+030 / !TROE PARAMETERS + H2 / 1.300 / CO / 1.900 / CO2 / 3.800 / HE / 0.640 / H2O / 10.000 / AR / 0.500 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +!H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: BATES ET AL. PCCP 3 (2001) 2337-2342 !\COMMENT: WARNING: HAS BEEN REMOVED FROM LATEST VERSION OF KZ MECHANISM +!LOW/ 6.810E+018 -1.200 0.0/ +!TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ +! +!H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: ?? NOT WELL DEFINED IN MECHANISM?! !\COMMENT: WARNING: LPL OF ABOVE RATE CONSTANT OR THIS ONE HAS BEEN MULTIPLIED BY 1.5 +!LOW/ 9.192E+018 -1.200 0.0/ +!TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \H2O2 +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_KINETICS_MODULE: \H2_O2 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\KINETICS_MODULE: \C1 +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: CO, CH2O, CH4, +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CO +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +!___________________________________________________________________________________________________________ +CO+O(+M)<=>CO2(+M) +1.3620000E+010 +0.0000000E+000 +2.3840000E+003 !\AUTHOR: ?? !\REF: MEULLER 99 * 0.76 +LOW / +1.1730000E+024 -2.7900000E+000 +4.1910000E+003 / !LOW-PRESSURE-LIMIT + H2 / 2.000 / H2O / 12.000 / CO / 1.750 / CO2 / 3.600 / AR / 0.700 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +CO+OH<=>CO2+H +7.0150000E+004 +2.0530000E+000 -3.5570000E+002 !\AUTHOR: ?? !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. !\COMMENT: +DUP +CO+OH<=>CO2+H +5.7570000E+012 -6.6400000E-001 +3.3180000E+002 !\AUTHOR: !\REF: !\COMMENT: +DUP +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA +!___________________________________________________________________________________________________________ +CO+HO2<=>CO2+OH +1.5700000E+005 +2.1800000E+000 +1.7940000E+004 !\AUTHOR: ?? !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +CO+O2<=>CO2+O +1.1190000E+012 +0.0000000E+000 +4.7700000E+004 !\AUTHOR: ?? !\REF: 86TSA/ HAM * 0.44 !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \CO2 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADIDTION\H \A \N \EA +!___________________________________________________________________________________________________________ +H+CO2<=>OCHO +7.5000000E+013 +0.0000000E+000 +2.9000000E+004 !\AUTHOR: ?? !\REF: CURRAN ESTIMATE !\COMMENT: WARNING +!=========================================================================================================== +!\ENDSUBSPECIES: \CO2 +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \HOCO +!=========================================================================================================== +HOCO<=>CO+OH +6.3000000E+032 -5.9600000E+000 +3.2470000E+004 !\AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER. +PLOG / +1.0000000E-003 +1.5500000E-008 +2.9300000E+000 +8.7680000E+003 / +PLOG / +3.0000000E-003 +1.7700000E+003 +3.4000000E-001 +1.8076000E+004 / +PLOG / +2.9600000E-002 +2.0200000E+013 -1.8700000E+000 +2.2755000E+004 / +PLOG / +9.8700000E-002 +1.6800000E+018 -3.0500000E+000 +2.4323000E+004 / +PLOG / +2.9610000E-001 +2.5000000E+024 -4.6300000E+000 +2.7067000E+004 / +PLOG / +9.8690000E-001 +4.5400000E+026 -5.1200000E+000 +2.7572000E+004 / +PLOG / +2.9607000E+000 +7.1200000E+028 -5.6000000E+000 +2.8535000E+004 / +PLOG / +9.8690000E+000 +5.4800000E+029 -5.7000000E+000 +2.8899000E+004 / +PLOG / +2.9607000E+001 +9.8900000E+031 -6.1900000E+000 +3.0518000E+004 / +PLOG / +9.8690000E+001 +5.7400000E+033 -6.5300000E+000 +3.2068000E+004 / +PLOG / +2.9607000E+002 +2.6100000E+033 -6.2900000E+000 +3.2231000E+004 / +PLOG / +9.8690000E+002 +6.3000000E+032 -5.9600000E+000 +3.2470000E+004 / +HOCO<=>CO2+H +1.8970000E+038 -8.0470000E+000 +3.4240000E+004 !\AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER. +PLOG / +1.0000000E-003 +4.7580000E+018 -3.8170000E+000 +1.7676000E+004 / +PLOG / +3.0000000E-003 +2.2250000E+020 -4.1490000E+000 +1.9037000E+004 / +PLOG / +9.9000000E-003 +7.5640000E+021 -4.4340000E+000 +2.0325000E+004 / +PLOG / +2.9600000E-002 +9.1070000E+024 -5.1890000E+000 +2.2419000E+004 / +PLOG / +9.8700000E-002 +3.1440000E+029 -6.3760000E+000 +2.5233000E+004 / +PLOG / +2.9610000E-001 +1.1500000E+032 -7.0370000E+000 +2.6662000E+004 / +PLOG / +9.8690000E-001 +1.0690000E+036 -8.1070000E+000 +2.9064000E+004 / +PLOG / +2.9607000E+000 +2.4380000E+036 -8.1530000E+000 +2.9336000E+004 / +PLOG / +9.8690000E+000 +6.6630000E+035 -7.9190000E+000 +2.9217000E+004 / +PLOG / +2.9607000E+001 +1.7230000E+038 -8.5060000E+000 +3.1273000E+004 / +PLOG / +9.8690000E+001 +3.0070000E+041 -9.2900000E+000 +3.3966000E+004 / +PLOG / +2.9607000E+002 +6.7670000E+036 -7.8320000E+000 +3.1613000E+004 / +PLOG / +9.8690000E+002 +1.8970000E+038 -8.0470000E+000 +3.4240000E+004 / +!=========================================================================================================== +!\ENDUBSPECIES: \HOCO +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CO +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH4 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +CH3+H(+M)<=>CH4(+M) +1.2700000E+016 -6.3000000E-001 +3.8300000E+002 !\AUTHOR: ?? !\REF: GRI MECHANISM !\COMMENT: WARNING: WHAT IS REFERENCE FOR GRI MECHANISM? +LOW / +2.4770000E+033 -4.7600000E+000 +2.4400000E+003 / !LOW-PRESSURE-LIMIT +TROE / +7.8300000E-001 +7.4000000E+001 +2.9410000E+003 +6.9640000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH4+H<=>CH3+H2 +6.1400000E+005 +2.5000000E+000 +9.5870000E+003 !\AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) !\COMMENT: +CH4+O<=>CH3+OH +1.0200000E+009 +1.5000000E+000 +8.6000000E+003 !\AUTHOR: !\REF: !REF:GRI 3.0 !\COMMENT: WARNING: WHAT IS REFERENCE FOR GRI MECHANISM? +CH4+OH<=>CH3+H2O +5.8300000E+004 +2.6000000E+000 +2.1900000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT ARE REFERENCES TO RATE CONSTANTS IN NIST? +CH4+HO2<=>CH3+H2O2 +1.1300000E+001 +3.7400000E+000 +2.1010000E+004 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: 1.695E+001 in AramcoMech1.3 (with Ax1.5) +CH4+CH3O2<=>CH3+CH3O2H +9.6000000E-001 +3.7700000E+000 +1.7810000E+004 !\AUTHOR: !\REF: NEW FIT FROM HJC !\COMMENT: WARNING: WHAT IS SOURCE OF THIS RATE CONSTANT?? +CH3+HO2<=>CH4+O2 +1.1600000E+005 +2.2300000E+000 -3.0220000E+003 !\AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279286 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\CH2 \A \N \EA +!___________________________________________________________________________________________________________ +CH4+CH2<=>CH3+CH3 +2.4600000E+006 +2.0000000E+000 +8.2700000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +!=========================================================================================================== +!\SUBSPECIES: \CH2(S) +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \DEACTIVATION \A \N \EA +!___________________________________________________________________________________________________________ +CH2(S)+N2<=>CH2+N2 +1.5000000E+013 +0.0000000E+000 +6.0000000E+002 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+AR<=>CH2+AR +9.0000000E+012 +0.0000000E+000 +6.0000000E+002 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+H2O<=>CH2+H2O +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+CO<=>CH2+CO +9.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+CO2<=>CH2+CO2 +7.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA +!___________________________________________________________________________________________________________ +CH2(S)+O2=>H+OH+CO +2.8000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+O2<=>CO+H2O +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+O<=>CO+H2 +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+O<=>HCO+H +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+H2<=>CH3+H +7.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+H<=>CH+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+OH<=>CH2O+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +CH2(S)+CO2<=>CH2O+CO +1.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING +!=========================================================================================================== +!\ENDSUBSPECIES: \CH2(S) +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \CH2 +!=========================================================================================================== +CH2+H(+M)<=>CH3(+M) +2.5000000E+016 -8.0000000E-001 +0.0000000E+000 !\AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +LOW / +3.2000000E+027 -3.1400000E+000 +1.2300000E+003 / !LOW-PRESSURE-LIMIT +TROE / +6.8000000E-001 +7.8000000E+001 +1.9950000E+003 +5.5900000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA +!___________________________________________________________________________________________________________ +CH2+O2<=>HCO+OH +1.0600000E+013 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: +CH2+O2=>CO2+H+H +2.6400000E+012 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: +CH2+O=>CO+H+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: +CH2+H<=>CH+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: +CH2+OH<=>CH+H2O +1.1300000E+007 +2.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \CH2 +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \CHV +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \DEACTIVATION \A \N \EA +!___________________________________________________________________________________________________________ +CHV+AR<=>CH+AR +4.0000000E+011 +5.0000000E-001 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+M<=>CH+M +CHV+H2O<=>CH+H2O +5.3000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: +CHV+CO<=>CH+CO +2.4400000E+012 +5.0000000E-001 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: +CHV+CO2<=>CH+CO2 +2.4100000E-001 +4.3000000E+000 -1.6940000E+003 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: +CHV+O2<=>CH+O2 +2.4800000E+006 +2.1400000E+000 -1.7200000E+003 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: +CHV+H2<=>CH+H2 +1.4700000E+014 +0.0000000E+000 +1.3610000E+003 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: +CHV+CH4<=>CH+CH4 +1.7300000E+013 +0.0000000E+000 +1.6700000E+002 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: +CHV<=>CH +1.8600000E+006 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: +CHV+N2<=>CH+N2 +3.0300000E+002 +3.4000000E+000 -3.8100000E+002 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: +C+H+M<=>CHV+M +6.0000000E+014 +0.0000000E+000 +6.9400000E+003 !\AUTHOR: ?? !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA +!___________________________________________________________________________________________________________ +CH+O2<=>CO+OHV +4.0400000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +CH+O2<=>HCO+O +3.3000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: +CH+O<=>CO+H +5.7000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) !\COMMENT: +CH+H<=>C+H2 +1.1000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: +CH+OH<=>HCO+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: +CH+H2O<=>H+CH2O +1.7740000E+016 -1.2200000E+000 +2.3800000E+001 !\AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) !\COMMENT: +CH+CO2<=>HCO+CO +1.7000000E+012 +0.0000000E+000 +6.8500000E+002 !\AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 !\COMMENT: X0.5 +!=========================================================================================================== +!\ENDSUBSPECIES: \CHV +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \C +!=========================================================================================================== +C+OH<=>CO+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: +C+O2<=>CO+O +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \CH3 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +CH3+O2(+M)<=>CH3O2(+M) +7.8120000E+009 +9.0000000E-001 +0.0000000E+000 !\AUTHOR: ?? !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. !\COMMENT: +LOW / +6.8500000E+024 -3.0000000E+000 +0.0000000E+000 / !LOW-PRESSURE-LIMIT +TROE / +6.0000000E-001 +1.0000000E+003 +7.0000000E+001 +1.7000000E+003 / !TROE PARAMETERS +CH3+O2<=>CH3O+O +7.5460000E+012 +0.0000000E+000 +2.8320000E+004 !\AUTHOR: ?? !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !\COMMENT: +CH3+O2<=>CH2O+OH +2.6410000E+000 +3.2830000E+000 +8.1050000E+003 !\AUTHOR: ?? !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN !\COMMENT: WARNING: HAS THIS BEEN PUBLISHED? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +!___________________________________________________________________________________________________________ +CH3+O<=>CH2O+H +5.5400000E+013 +5.0000000E-002 -1.3600000E+002 !\AUTHOR: !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +CH3+OH<=>CH2(S)+H2O +4.9360000E+014 -6.6900000E-001 -4.4580000E+002 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: ONLY INCLUDING TRANS HCOH FOR SIMPLICITY, +PLOG / +1.0000000E-002 +4.9360000E+014 -6.6900000E-001 -4.4580000E+002 / +PLOG / +1.0000000E-001 +1.2070000E+015 -7.7800000E-001 -1.7560000E+002 / +PLOG / +1.0000000E+000 +5.2820000E+017 -1.5180000E+000 +1.7720000E+003 / +PLOG / +1.0000000E+001 +4.7880000E+023 -3.1550000E+000 +7.0030000E+003 / +PLOG / +1.0000000E+002 +8.4330000E+019 -1.9620000E+000 +8.2440000E+003 / +CH3+OH<=>CH2O+H2 +3.5020000E+005 +1.4410000E+000 -3.2440000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: +PLOG / +1.0000000E-002 +3.5020000E+005 +1.4410000E+000 -3.2440000E+003 / +PLOG / +1.0000000E-001 +8.8540000E+005 +1.3270000E+000 -2.9750000E+003 / +PLOG / +1.0000000E+000 +1.6500000E+007 +9.7300000E-001 -2.0100000E+003 / +PLOG / +1.0000000E+001 +5.3740000E+009 +2.8700000E-001 +2.8000000E+002 / +PLOG / +1.0000000E+002 +9.4940000E+018 -2.1990000E+000 +9.7690000E+003 / +CH3+OH<=>CH2OH+H +1.6210000E+010 +9.6500000E-001 +3.2100000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: INCREASED BY FACTOR OF 2 +PLOG / +1.0000000E-002 +1.6210000E+010 +9.6500000E-001 +3.2140000E+003 / +PLOG / +1.0000000E-001 +1.8070000E+010 +9.5000000E-001 +3.2470000E+003 / +PLOG / +1.0000000E+000 +4.6860000E+010 +8.3300000E-001 +3.5660000E+003 / +PLOG / +1.0000000E+001 +1.5250000E+013 +1.3400000E-001 +5.6410000E+003 / +PLOG / +1.0000000E+002 +3.5900000E+014 -1.8600000E-001 +8.6010000E+003 / +CH3+OH<=>H+CH3O +1.1860000E+009 +1.0160000E+000 +1.1940000E+004 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: +PLOG / +1.0000000E-002 +1.1860000E+009 +1.0160000E+000 +1.1940000E+004 / +PLOG / +1.0000000E-001 +1.1880000E+009 +1.0160000E+000 +1.1940000E+004 / +PLOG / +1.0000000E+000 +1.2300000E+009 +1.0110000E+000 +1.1950000E+004 / +PLOG / +1.0000000E+001 +1.7980000E+009 +9.6500000E-001 +1.2060000E+004 / +PLOG / +1.0000000E+002 +5.2420000E+010 +5.5100000E-001 +1.3070000E+004 / +CH3+OH<=>HCOH+H2 +8.6740000E+008 +7.8700000E-001 -3.0460000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: +PLOG / +1.0000000E-002 +8.6740000E+008 +7.8700000E-001 -3.0460000E+003 / +PLOG / +1.0000000E-001 +3.1150000E+009 +6.3000000E-001 -2.6690000E+003 / +PLOG / +1.0000000E+000 +1.5570000E+011 +1.5600000E-001 -1.3680000E+003 / +PLOG / +1.0000000E+001 +1.7040000E+021 -2.6410000E+000 +6.4120000E+003 / +PLOG / +1.0000000E+002 +7.2500000E+020 -2.4020000E+000 +9.6390000E+003 / +CH3+OH<=>CH2+H2O +4.2930000E+004 +2.5680000E+000 +3.9978000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+HO2 \A \N \EA +!___________________________________________________________________________________________________________ +CH3+HO2<=>CH3O+OH +1.0000000E+012 +2.6900000E-001 -6.8750000E+002 !\AUTHOR: ?? !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279286 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \CH3 +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \CH3O2 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA +!___________________________________________________________________________________________________________ +CH3O2+O<=>CH3O+O2 +3.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: +CH3O2+H<=>CH3O+OH +9.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: +CH3O2+OH<=>CH3OH+O2 +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: +CH3O2+HO2<=>CH3O2H+O2 +2.4700000E+011 +0.0000000E+000 -1.5700000E+003 !\AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) !\COMMENT: +CH3O2+H2O2<=>CH3O2H+HO2 +2.4100000E+012 +0.0000000E+000 +9.9360000E+003 !\AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: ADDED 29/07/2015 +CH3O2+CH3<=>CH3O+CH3O +5.0800000E+012 +0.0000000E+000 -1.4110000E+003 !\AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) !\COMMENT: +CH3O2+CH3O2=>CH2O+CH3OH+O2 +3.1100000E+014 -1.6100000E+000 -1.0510000E+003 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: +CH3O2+CH3O2=>O2+CH3O+CH3O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +H2+CH3O2<=>H+CH3O2H +1.5000000E+014 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \KHP_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +CH3O2H<=>CH3O+OH +6.3100000E+014 +0.0000000E+000 +4.2300000E+004 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: +CH2O2H<=>CH2O+OH +9.0000000E+014 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: KPS: THIS REACTION WAS MOVED FROM THE C4 MECHANISM!! +!=========================================================================================================== +!\ENDSUBSPECIES: \CH3O2 +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CH4 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3OH +!\MECHCOMMENTS: HCOH IS FORMED FROM CH3+OH, IT IS NOT NECESSARY FOR FORMALDEHYDE OXIDATION, AND MINOR FOR CH4/CH3OH +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +CH3OH(+M)<=>CH3+OH(+M) +2.0840000E+018 -6.1500000E-001 +9.2540600E+004 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT +LOW / +1.5000000E+043 -6.9950000E+000 +9.7992200E+004 / !LOW-PRESSURE-LIMIT +TROE / -4.7480000E-001 +3.5580000E+004 +1.1160000E+003 +9.0230000E+003 / !TROE PARAMETERS +CH3OH(+M)<=>CH2(S)+H2O(+M) +3.1210000E+018 -1.0170000E+000 +9.1712000E+004 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT +LOW / +1.4300000E+047 -8.2270000E+000 +9.9417100E+004 / !LOW-PRESSURE-LIMIT +TROE / +2.5450000E+000 +3.2900000E+003 +4.7320000E+004 +4.7110000E+004 / !TROE PARAMETERS +CH3OH(+M)<=>CH2OH+H(+M) +7.8960000E-003 +5.0380000E+000 +8.4467400E+004 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT +LOW / +3.3900000E+042 -7.2440000E+000 +1.0523030E+005 / !LOW-PRESSURE-LIMIT +TROE / -7.3910000E+001 +3.7050000E+004 +4.1500000E+004 +5.2200000E+003 / !TROE PARAMETERS +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTIONS \A \N \EA +!___________________________________________________________________________________________________________ +CH3OH+H<=>CH3O+H2 +1.9900000E+005 +2.5600000E+000 +1.0300000E+004 !\AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !\COMMENT: WARNING INCOMPLETE REFERENCE +CH3OH+H<=>CH2OH+H2 +3.0700000E+005 +2.5500000E+000 +5.4400000E+003 !\AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !\COMMENT: WARNING INCOMPLETE REFERENCE +CH3OH+O<=>CH3O+OH +3.8800000E+004 +2.5000000E+000 +3.0800000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!\COMMENT: reduced by an order of magnitude from abstraction from the methyl site +CH3OH+O<=>CH2OH+OH +3.8800000E+005 +2.5000000E+000 +3.0800000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +CH3OH+OH<=>CH3O+H2O +1.5000000E+002 +3.0300000E+000 -7.6300000E+002 !\AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !\COMMENT: +CH3OH+OH<=>CH2OH+H2O +3.0800000E+004 +2.6500000E+000 -8.0670000E+002 !\AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !\COMMENT: +!CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: Ultan removed 21/08/15 +CH3OH+O2<=>CH3O+HO2 +3.5800000E+004 +2.2700000E+000 +4.2764500E+004 !\AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 +!\COMMENT:(above)reduced by an order of magnitude from abstraction from the methyl site due to increased bond strengths, Ultan added 21/08/15 +CH3OH+O2<=>CH2OH+HO2 +3.5800000E+005 +2.2700000E+000 +4.2764500E+004 !\AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 !\COMMENT: Ultan added 21/08/15 +!CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: WARNING: Ultan removed 21/08/15 +CH3OH+HO2<=>CH3O+H2O2 +1.2200000E+012 +0.0000000E+000 +2.0070700E+004 !\AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !\COMMENT: +CH3OH+HO2<=>CH2OH+H2O2 +3.2600000E+013 +0.0000000E+000 +1.8782200E+004 !\AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !\COMMENT: +!CH3OH+CH3<=>CH3O+CH4 1.440E+001 3.100 6935.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!\COMMENT: Ultan removed 21/08/15 +!CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: Ultan removed 21/08/15 +CH3OH+CH3<=>CH2OH+CH4 +2.1300000E-001 +3.9530000E+000 +7.0551000E+003 !\AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !\COMMENT: Ultan added 21/08/15 +CH3OH+CH3<=>CH3O+CH4 +3.2200000E+003 +2.4250000E+000 +8.5795000E+003 !\AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !\COMMENT: Ultan added 21/08/15 +CH3OH+HCO<=>CH2OH+CH2O +9.6300000E+003 +2.9000000E+000 +1.3110000E+004 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +CH3OH+CH3O<=>CH2OH+CH3OH +3.0000000E+011 +0.0000000E+000 +4.0740000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +CH3OH+CH3O2<=>CH2OH+CH3O2H +1.8100000E+012 +0.0000000E+000 +1.3710000E+004 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) +!=========================================================================================================== +!\SUBSPECIES: \CH2OH +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA +!___________________________________________________________________________________________________________ +CH2OH+O2<=>CH2O+HO2 +1.5100000E+015 -1.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). !\COMMENT: +DUP +CH2OH+O2<=>CH2O+HO2 +2.4100000E+014 +0.0000000E+000 +5.0170000E+003 !\AUTHOR: !\REF: !\COMMENT: +DUP +CH2OH+H<=>CH2O+H2 +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +CH2OH+HO2<=>CH2O+H2O2 +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !\COMMENT: +CH2OH+HCO<=>CH2O+CH2O +1.8000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) !\COMMENT: Ultan removed 21/08/15 +CH2OH+HCO<=>CH3OH+CO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: WARNING, NO REF +CH2OH+CH3O<=>CH2O+CH3OH +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !\COMMENT: +CH2OH+OH<=>H2O+CH2O +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +CH2OH+O<=>OH+CH2O +4.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +CH2OH+CH2OH<=>CH2O+CH3OH +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+HO2 \A \N \EA +!___________________________________________________________________________________________________________ +CH2OH+HO2<=>HOCH2O+OH +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?? +!=========================================================================================================== +!\ENDSUBSPECIES: \CH2OH +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \CH3O +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA +!___________________________________________________________________________________________________________ +CH3O+O2<=>CH2O+HO2 +4.3800000E-019 +9.5000000E+000 -5.5010000E+003 !\AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) !\COMMENT: +CH3O+H<=>CH2O+H2 +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM !\COMMENT: +CH3O+HO2<=>CH2O+H2O2 +3.0100000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +CH3O+CH3<=>CH2O+CH4 +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: NO REFERENCE !\COMMENT: WARNING: NO REFERENCE +CH3O+CH3O<=>CH3OH+CH2O +6.0300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \CH3O +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \HCOH +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA +!___________________________________________________________________________________________________________ +HCOH+O2=>CO2+H+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: +HCOH+O2<=>CO2+H2O +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: +HCOH+O=>CO2+H+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: +HCOH+O=>CO+OH+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: +HCOH+H<=>CH2O+H +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: +HCOH+OH<=>HCO+H2O +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \CH3O +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CH3OH +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH2O +!\MECHCOMMENTS: THE REACTION OCHO+OH<=>HO2CHO SEEMS TO BE A DEAD END OF SORTS, HO2CHO HAS A LIMITED SET OF CONSUMPTION/CROSS-REACTIONS (KPS, 28/06/2015) +!\MECHCOMMENTS: THE REACTION SEQUENCE H+CO2=OCHO=>PRODUCTS MEANS THAT THE THE CO/CH2O MECHANISMS ARE INEXTRICABLY LINKED "IN THEORY". I AM NOT SURE ABOUT "IN PRACTICE". (KPS, 28/06/2015) +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +HCO+H(+M)<=>CH2O(+M) +1.0900000E+012 +4.8000000E-001 -2.6000000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +LOW / +1.3500000E+024 -2.5700000E+000 +1.4250000E+003 / !LOW-PRESSURE-LIMIT +TROE / +7.8240000E-001 +2.7100000E+002 +2.7550000E+003 +6.5700000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +CO+H2(+M)<=>CH2O(+M) +4.3000000E+007 +1.5000000E+000 +7.9600000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING: KPS NOT INDIVIDUALLY REFERENCED IN MECHANISM, ASSUMING IT'S FROM LASKIN ET AL. +LOW / +5.0700000E+027 -3.4200000E+000 +8.4348000E+004 / !LOW-PRESSURE-LIMIT +TROE / +9.3200000E-001 +1.9700000E+002 +1.5400000E+003 +1.0300000E+004 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH2O+O2<=>HCO+HO2 +8.0700000E+015 +0.0000000E+000 +5.3420000E+004 !\AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !\COMMENT: +CH2O+O<=>HCO+OH +6.2600000E+009 +1.1500000E+000 +2.2600000E+003 !\AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE !\COMMENT: +CH2O+H<=>HCO+H2 +5.7400000E+007 +1.9000000E+000 +2.7400000E+003 !\AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285 !\COMMENT: +CH2O+OH<=>HCO+H2O +7.8200000E+007 +1.6300000E+000 -1.0550000E+003 !\AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). !\COMMENT: +CH2O+HO2<=>HCO+H2O2 +1.8800000E+004 +2.7000000E+000 +1.1520000E+004 !\AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005 !\COMMENT: +CH2O+CH3<=>HCO+CH4 +3.8300000E+001 +3.3600000E+000 +4.3120000E+003 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 !\COMMENT: +CH2O+O2CHO<=>HCO+HO2CHO +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF: ANALOGY WITH CH3O2+CH2O TSANG/ HAMPSON 1986 !\COMMENT: +CH2O+OCHO<=>HCO+HOCHO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +CH2O+CH3O<=>HCO+CH3OH +6.6200000E+011 +0.0000000E+000 +2.2940000E+003 !\AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). !\COMMENT: +CH2O+CH3O2<=>HCO+CH3O2H +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +HCO+M<=>H+CO+M +5.7000000E+011 +6.6000000E-001 +1.4870000E+004 !\AUTHOR: !\REF: LI ET AL. IJCK 2007 !\COMMENT: X1.2 + H2 / 2.000 / H2O / 6.000 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +HCO+O2<=>CO+HO2 +7.5800000E+012 +0.0000000E+000 +4.1000000E+002 !\AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) !\COMMENT: +HCO+O<=>CO+OH +3.0200000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +HCO+H<=>CO+H2 +7.3400000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) !\COMMENT: +HCO+OH<=>CO+H2O +3.0110000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +HCO+CH3<=>CH4+CO +2.6500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) !\COMMENT: +HCO+HCO<=>CH2O+CO +1.8000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA +!___________________________________________________________________________________________________________ +HCO+O<=>CO2+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +HCO+HO2=>CO2+H+OH +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +HCO+HCO=>H2+CO+CO +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +CH2O+H(+M)<=>CH2OH(+M) +5.4000000E+011 +4.5400000E-001 +3.6000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 +LOW / +1.2700000E+032 -4.8200000E+000 +6.5300000E+003 / !LOW-PRESSURE-LIMIT +TROE / +7.1870000E-001 +1.0300000E+002 +1.2910000E+003 +4.1600000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +CH3O(+M)<=>CH2O+H(+M) +6.8000000E+013 +0.0000000E+000 +2.6170000E+004 !\AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). +LOW / +1.8670000E+025 -3.0000000E+000 +2.4307000E+004 / !LOW-PRESSURE-LIMIT +TROE / +9.0000000E-001 +2.5000000E+003 +1.3000000E+003 +1.0000000E+099 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +CH2O+OH<=>HOCH2O +4.5000000E+015 -1.1000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:26TH INTL. COMBUSTION SYMP. P 497--504. !\COMMENT: +HOCH2O<=>HOCHO+H +1.0000000E+014 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA +!___________________________________________________________________________________________________________ +CH2O+HO2<=>OCH2O2H +1.5000000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +OCH2O2H<=>HOCH2O2 +3.0000000E+011 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +HOCH2O2+HO2<=>HOCH2O2H+O2 +3.5000000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +HOCH2O+OH<=>HOCH2O2H +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +HCO+O2<=>O2CHO +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +!=========================================================================================================== +!\SUBSPECIES: \HOCHO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +HOCHO<=>CO+H2O +2.4500000E+012 +0.0000000E+000 +6.0470000E+004 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !\COMMENT: +HOCHO<=>CO2+H2 +2.9500000E+009 +0.0000000E+000 +4.8520000E+004 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +OCHO+HO2<=>HOCHO+O2 +3.5000000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +OCHO+H2O2<=>HOCHO+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA +!___________________________________________________________________________________________________________ +HOCHO+H=>H2+CO2+H +4.2400000E+006 +2.1000000E+000 +4.8680000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: +HOCHO+H=>H2+CO+OH +6.0300000E+013 -3.5000000E-001 +2.9880000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: +HOCHO+O=>CO+OH+OH +1.7700000E+018 -1.9000000E+000 +2.9750000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: +HOCHO+OH=>H2O+CO2+H +2.6200000E+006 +2.0600000E+000 +9.1600000E+002 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: +HOCHO+OH=>H2O+CO+OH +1.8500000E+007 +1.5100000E+000 -9.6200000E+002 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: +HOCHO+CH3=>CH4+CO+OH +3.9000000E-007 +5.8000000E+000 +2.2000000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: +HOCHO+HO2=>H2O2+CO+OH +1.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +OCHO+OH<=>HO2CHO +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WHAT IS SOURCE OF RATE CONSTANT? +!=========================================================================================================== +!\ENDSUBSPECIES: \HOCHO +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CH2O +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_KINETICS_MODULE: \C1 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\KINETICS_MODULE: \C2 +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H6 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +CH3+CH3(+M)<=>C2H6(+M) +2.2770000E+015 -6.9000000E-001 +1.7490000E+002 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT: +LOW / +8.0540000E+031 -3.7500000E+000 +9.8160000E+002 / !LOW-PRESSURE-LIMIT +TROE / +0.0000000E+000 +5.7000000E+002 +1.0000000E+030 +1.0000000E+030 / !TROE PARAMETERS + H2O / 5.000 / CO / 2.000 / CO2 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +C2H5+H(+M)<=>C2H6(+M) +5.2100000E+017 -9.9000000E-001 +1.5800000E+003 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT: +LOW / +1.9900000E+041 -7.0800000E+000 +6.6850000E+003 / !LOW-PRESSURE-LIMIT +TROE / +8.4200000E-001 +1.2500000E+002 +2.2190000E+003 +6.8820000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H6+O2<=>C2H5+HO2 +6.0300000E+013 +0.0000000E+000 +5.1870000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: +C2H6+O<=>C2H5+OH +3.5500000E+006 +2.4000000E+000 +5.8300000E+003 !\AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) !\COMMENT: +C2H6+H<=>C2H5+H2 +1.1500000E+008 +1.9000000E+000 +7.5300000E+003 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT: +C2H6+OH<=>C2H5+H2O +1.4800000E+007 +1.9000000E+000 +9.5000000E+002 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS ORIGINAL SOURCE OF NIST DATA? +C2H6+HO2<=>C2H5+H2O2 +3.4600000E+001 +3.6100000E+000 +1.6920000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: +C2H6+CH<=>C2H5+CH2 +1.1000000E+014 +0.0000000E+000 -2.6000000E+002 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +C2H6+CH2(S)<=>C2H5+CH3 +1.2000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/ CI, AUTUMN 1988 !\COMMENT: WARNING: SOURCE SEEMS DATED +C2H6+CH3<=>C2H5+CH4 +5.5500000E-004 +4.7200000E+000 +3.2310000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +C2H6+CH3O<=>C2H5+CH3OH +2.4100000E+011 +0.0000000E+000 +7.0900000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +C2H6+CH3O2<=>C2H5+CH3O2H +1.9400000E+001 +3.6400000E+000 +1.7100000E+004 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 9951003 !\COMMENT: +C2H6+C2H5O2<=>C2H5+C2H5O2H +8.6000000E+000 +3.7600000E+000 +1.7200000E+004 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 9951003 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +C2H4+H(+M)<=>C2H5(+M) +9.5690000E+008 +1.4630000E+000 +1.3550000E+003 !\AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\COMMENT: :HP AND LP LIMIT*0.7 +LOW / +1.4190000E+039 -6.6420000E+000 +5.7690000E+003 / !LOW-PRESSURE-LIMIT +TROE / -5.6900000E-001 +2.9900000E+002 -9.1470000E+003 +1.5240000E+002 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H5+H<=>C2H4+H2 +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 !\COMMENT: WHAT IS SOURCE OF ORIGINAL DATA? EXPERIMENT? THEORY? +C2H4+C2H4<=>C2H5+C2H3 +4.8200000E+014 +0.0000000E+000 +7.1530000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +C2H5+CH3<=>CH4+C2H4 +1.1800000E+004 +2.4500000E+000 -2.9210000E+003 !\AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H5+O<=>CH3CHO+H +1.1000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 !\COMMENT: +C2H5+HO2<=>C2H5O+OH +1.1000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\COMMENT: +C2H5+CH3O2<=>C2H5O+CH3O +8.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +CH3+CH3<=>H+C2H5 +4.7400000E+012 +1.0500000E-001 +1.0664300E+004 !\AUTHOR: !\REF:STEWART ET AL C&F 1989 !\COMMENT: +PLOG / +1.0000000E-002 +4.7400000E+012 +1.0500000E-001 +1.0664300E+004 / +PLOG / +1.0000000E-001 +2.5700000E+013 -9.6000000E-002 +1.1406100E+004 / +PLOG / +1.0000000E+000 +3.1000000E+014 -3.6200000E-001 +1.3372500E+004 / +PLOG / +1.0000000E+001 +2.1500000E+010 +8.8500000E-001 +1.3532500E+004 / +PLOG / +1.0000000E+002 +1.0320000E+002 +3.2300000E+000 +1.1236100E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +C2H5+O2<=>C2H5O2 +3.3980000E+053 -1.3900000E+001 +9.2790000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +3.3980000E+053 -1.3900000E+001 +9.2790000E+003 / +PLOG / +1.0000000E+000 +9.3620000E+059 -1.5280000E+001 +1.4240000E+004 / +PLOG / +1.0000000E+001 +1.2620000E+060 -1.4910000E+001 +1.6240000E+004 / +C2H5+O2<=>C2H4O2H +2.1030000E+034 -9.0100000E+000 +5.4440000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +2.1030000E+034 -9.0100000E+000 +5.4440000E+003 / +PLOG / +1.0000000E+000 +4.8840000E+033 -8.3100000E+000 +7.7100000E+003 / +PLOG / +1.0000000E+001 +1.7050000E+045 -1.1490000E+001 +1.4590000E+004 / +C2H5+O2<=>C2H4+HO2 +2.0940000E+009 +4.9000000E-001 -3.9140000E+002 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +2.0940000E+009 +4.9000000E-001 -3.9140000E+002 / +PLOG / +1.0000000E+000 +1.8430000E+007 +1.1300000E+000 -7.2060000E+002 / +PLOG / +1.0000000E+001 +7.5610000E+014 -1.0100000E+000 +4.7490000E+003 / +!C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 !\AUTHOR: !\REF:\COMMENT: RMVD BECAUSE THIS WILL NEVER BE USED BY CHEMKIIN +!DUP +C2H5+O2<=>C2H4O1-2+OH +1.3030000E+003 +1.9300000E+000 -5.0270000E+002 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +1.3030000E+003 +1.9300000E+000 -5.0270000E+002 / +PLOG / +1.0000000E+000 +2.4380000E+002 +2.1800000E+000 -6.2500000E+001 / +PLOG / +1.0000000E+001 +4.6210000E+009 +1.5000000E-001 +5.4090000E+003 / +C2H5+O2<=>CH3CHO+OH +4.9080000E-006 +4.7600000E+000 +2.5430000E+002 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +4.9080000E-006 +4.7600000E+000 +2.5430000E+002 / +PLOG / +1.0000000E+000 +6.8030000E-002 +3.5700000E+000 +2.6430000E+003 / +PLOG / +1.0000000E+001 +8.2650000E+002 +2.4100000E+000 +5.2850000E+003 / +C2H4O2H<=>C2H5O2 +2.6530000E-016 +6.9600000E+000 +2.3960000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +2.6530000E-016 +6.9600000E+000 +2.3960000E+003 / +PLOG / +1.0000000E+000 +1.0640000E+041 -1.0100000E+001 +2.6030000E+004 / +PLOG / +1.0000000E+001 +1.2030000E+036 -8.1300000E+000 +2.7020000E+004 / +C2H5O2<=>CH3CHO+OH +1.2370000E+035 -9.4200000E+000 +3.6360000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +1.2370000E+035 -9.4200000E+000 +3.6360000E+004 / +PLOG / +1.0000000E+000 +1.6870000E+036 -9.2200000E+000 +3.8700000E+004 / +PLOG / +1.0000000E+001 +2.5200000E+041 -1.0200000E+001 +4.3710000E+004 / +C2H5O2<=>C2H4+HO2 +1.7820000E+032 -7.1000000E+000 +3.2840000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +1.7820000E+032 -7.1000000E+000 +3.2840000E+004 / +PLOG / +1.0000000E+000 +2.7010000E+037 -8.4700000E+000 +3.5840000E+004 / +PLOG / +1.0000000E+001 +1.9800000E+038 -8.4600000E+000 +3.7900000E+004 / +C2H5O2<=>C2H4O1-2+OH +5.7780000E+045 -1.1900000E+001 +4.1120000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +5.7780000E+045 -1.1900000E+001 +4.1120000E+003 / +PLOG / +1.0000000E+000 +1.9160000E+043 -1.0750000E+001 +4.2400000E+004 / +PLOG / +1.0000000E+001 +3.9650000E+043 -1.0460000E+001 +4.5580000E+004 / +C2H4O2H<=>C2H4O1-2+OH +8.9590000E+038 -9.4000000E+000 +2.0660000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +8.9590000E+038 -9.4000000E+000 +2.0660000E+004 / +PLOG / +1.0000000E+000 +1.2240000E+037 -8.3200000E+000 +2.1460000E+004 / +PLOG / +1.0000000E+001 +8.8480000E+030 -6.0800000E+000 +2.0660000E+004 / +C2H4O2H<=>C2H4+HO2 +3.9180000E+040 -1.0200000E+001 +2.2250000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +3.9180000E+040 -1.0200000E+001 +2.2250000E+004 / +PLOG / +1.0000000E+000 +6.8250000E+040 -9.6100000E+000 +2.3840000E+004 / +PLOG / +1.0000000E+001 +3.9800000E+034 -7.2500000E+000 +2.3250000E+004 / +C2H4O2H<=>CH3CHO+OH +5.8190000E+026 -7.9700000E+000 +2.0860000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: +PLOG / +4.0000000E-002 +5.8190000E+026 -7.9700000E+000 +2.0860000E+004 / +PLOG / +1.0000000E+000 +5.5200000E+034 -9.8800000E+000 +2.6230000E+004 / +PLOG / +1.0000000E+001 +1.1880000E+034 -9.0200000E+000 +2.9210000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +H2+C2H5O2<=>H+C2H5O2H +1.5000000E+014 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \C2H5O2H +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H5O2+HO2<=>C2H5O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +C2H5O2+CH2O<=>C2H5O2H+HCO +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +C2H5O2+CH4<=>C2H5O2H+CH3 +1.8100000E+011 +0.0000000E+000 +1.8480000E+004 !\AUTHOR: !\REF:BASED ON CH4+CH3O2 !\COMMENT: WARNING: +C2H5O2+CH3OH<=>C2H5O2H+CH2OH +1.8100000E+012 +0.0000000E+000 +1.3710000E+004 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \KHP_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +C2H5O2H<=>C2H5O+OH +6.3100000E+014 +0.0000000E+000 +4.2300000E+004 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 9951003 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C2H5O2H +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: C2H4O1-2 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H4O1-2<=>CH3+HCO +3.6300000E+013 +0.0000000E+000 +5.7200000E+004 !\AUTHOR: !\REF:LIFSHITZ ET AL. 1983 !\COMMENT: +C2H4O1-2<=>CH3CHO +7.4070000E+012 +0.0000000E+000 +5.3800000E+004 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DATA? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H4O1-2+H<=>C2H3O1-2+H2 +8.0000000E+013 +0.0000000E+000 +9.6800000E+003 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: +C2H4O1-2+OH<=>C2H3O1-2+H2O +1.7800000E+013 +0.0000000E+000 +3.6100000E+003 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: +C2H4O1-2+HO2<=>C2H3O1-2+H2O2 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY?? +C2H4O1-2+CH3<=>C2H3O1-2+CH4 +1.0700000E+012 +0.0000000E+000 +1.1830000E+004 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: +C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH +1.2000000E+011 +0.0000000E+000 +6.7500000E+003 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: +C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY?? +C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY?? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA +!---------------------------------------------------------------------------------------------------------------------------------- +C2H3O1-2<=>CH3CO +8.5000000E+014 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: +C2H3O1-2<=>CH2CHO +1.0000000E+014 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C2H4O1-2 +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C2H6 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H4 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+H(+M)<=>C2H4(+M) +6.0800000E+012 +2.7000000E-001 +2.8000000E+002 !\AUTHOR: !\REF:GRI 3.0 !\COMMENT: +LOW / +1.4000000E+030 -3.8600000E+000 +3.3200000E+003 / !LOW-PRESSURE-LIMIT +TROE / +7.8200000E-001 +2.0750000E+002 +2.6630000E+003 +6.0950000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +C2H4(+M)<=>H2+H2CC(+M) +8.0000000E+012 +4.4000000E-001 +8.8770000E+004 !\AUTHOR: !\REF:GRI !\COMMENT: WARNING: IS THIS FROM SAME VERSION OF GRI AS ABOVE? IF NOT FALL-OFF EFFECTS MAY BE INCORRECT. +LOW / +7.0000000E+050 -9.3100000E+000 +9.9860000E+004 / !LOW-PRESSURE-LIMIT +TROE / +7.3450000E-001 +1.8000000E+002 +1.0350000E+003 +5.4170000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H4+O2<=>C2H3+HO2 +4.2200000E+013 +0.0000000E+000 +5.7623100E+004 !\AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ !\COMMENT: WARNING: SOURCE OF REFERENCE IS CONFUSING +C2H4+H<=>C2H3+H2 +5.0700000E+007 +1.9300000E+000 +1.2950000E+004 !\AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) !\COMMENT: +C2H4+OH<=>C2H3+H2O +2.2300000E+004 +2.7450000E+000 +2.2155000E+003 !\AUTHOR: !\REF: FROM STANFORD !\COMMENT: WARNING: SOURCE OF RATE CONSTANT IS UNCLEAR +C2H4+CH3O<=>C2H3+CH3OH +1.2000000E+011 +0.0000000E+000 +6.7500000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +C2H4+CH3O2<=>C2H3+CH3O2H +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !\COMMENT: WKM 22/ 04/ 2010 WARNING: WHAT IS JUSTIFICATION FOR THIS RATE CONSTANT? WHY WAS IT SUGGESTED? +C2H4+C2H5O2<=>C2H3+C2H5O2H +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !\COMMENT: WKM 22/ 04/ 2010 WARNING: WHAT IS JUSTIFICATION FOR THIS RATE CONSTANT? WHY WAS IT SUGGESTED? +C2H4+CH3CO3<=>C2H3+CH3CO3H +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: +C2H4+CH3<=>C2H3+CH4 +9.7600000E+002 +2.9470000E+000 +1.5148000E+004 !\AUTHOR: !\REF: WARNING REFERENCE UNCLEAR !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNCLEAR IN MECHANISM +DUP +C2H4+CH3<=>C2H3+CH4 +8.1300000E-005 +4.4170000E+000 +8.8358000E+003 !\AUTHOR: !\REF: !\COMMENT: +DUP +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H4+O<=>CH3+HCO +7.4530000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !\COMMENT: MAKING BRANCHING RATIO 55:45 WARNING: +C2H4+O<=>CH2CHO+H +6.0980000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !\COMMENT: MAKING BRANCHING RATIO 55:45 WARNING: +CH+CH4<=>C2H4+H +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). !\COMMENT: +CH2(S)+CH3<=>C2H4+H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV ESTIMATE. !\COMMENT: WARNING: IS RATE CONSTANT MOST UP TO DATE? WHAT IS ESTIMATE BA +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +C2H4+OH<=>CH3+CH2O +5.3500000E+000 +2.9200000E+000 -1.7327000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: +PLOG / +1.0000000E-002 +5.3500000E+000 +2.9200000E+000 -1.7327000E+003 / +PLOG / +2.5000000E-002 +3.1900000E+001 +2.7100000E+000 -1.1723000E+003 / +PLOG / +1.0000000E-001 +5.5500000E+002 +2.3600000E+000 -1.8080000E+002 / +PLOG / +1.0000000E+000 +1.7800000E+005 +1.6800000E+000 +2.0605000E+003 / +PLOG / +1.0000000E+001 +2.3700000E+009 +5.6000000E-001 +6.0067000E+003 / +PLOG / +1.0000000E+002 +2.7600000E+013 -5.0000000E-001 +1.1455100E+004 / +C2H4+OH<=>CH3CHO+H +2.3700000E-007 +5.3000000E+000 -2.0506000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: +PLOG / +1.0000000E-002 +2.3700000E-007 +5.3000000E+000 -2.0506000E+003 / +PLOG / +2.5000000E-002 +8.7300000E-005 +4.5700000E+000 -6.1800000E+002 / +PLOG / +1.0000000E-001 +4.0300000E-001 +3.5400000E+000 +1.8817000E+003 / +PLOG / +1.0000000E+000 +2.3800000E-002 +3.9100000E+000 +1.7227000E+003 / +PLOG / +1.0000000E+001 +8.2500000E+008 +1.0100000E+000 +1.0507300E+004 / +PLOG / +1.0000000E+002 +6.8000000E+009 +8.1000000E-001 +1.3867300E+004 / +C2H4+OH<=>C2H3OH+H +1.0400000E+004 +2.6000000E+000 +4.1210000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: +PLOG / +1.0000000E-002 +1.0400000E+004 +2.6000000E+000 +4.1210000E+003 / +PLOG / +2.5000000E-002 +1.0700000E+004 +2.6000000E+000 +4.1290000E+003 / +PLOG / +1.0000000E-001 +1.5200000E+004 +2.5600000E+000 +4.2383000E+003 / +PLOG / +1.0000000E+000 +3.1900000E+005 +2.1900000E+000 +5.2556000E+003 / +PLOG / +1.0000000E+001 +1.9400000E+008 +1.4300000E+000 +7.8288000E+003 / +PLOG / +1.0000000E+002 +8.5500000E+010 +7.5000000E-001 +1.1490800E+004 / +C2H4+OH<=>PC2H4OH +1.7400000E+043 -1.0461000E+001 +7.6987000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: +PLOG / +1.0000000E-002 +1.7400000E+043 -1.0461000E+001 +7.6987000E+003 / +PLOG / +2.5000000E-002 +3.2500000E+037 -8.6290000E+000 +5.2147000E+003 / +PLOG / +1.0000000E-001 +1.8400000E+035 -7.7500000E+000 +4.9089000E+003 / +PLOG / +1.0000000E+000 +2.5600000E+036 -7.7520000E+000 +6.9461000E+003 / +PLOG / +1.0000000E+001 +3.7000000E+033 -6.5730000E+000 +7.6059000E+003 / +PLOG / +1.0000000E+002 +1.1200000E+026 -4.1010000E+000 +5.7570000E+003 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO \A \N \EA +!___________________________________________________________________________________________________________ +C2H4+HO2<=>C2H4O1-2+OH +3.3450000E+012 +0.0000000E+000 +1.7190000E+004 !\AUTHOR: !\REF:BAULCH AND COBOS !\COMMENT: A*1.5" +C2H4+CH3O2<=>C2H4O1-2+CH3O +2.8200000E+012 +0.0000000E+000 +1.7110000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? +C2H4+C2H5O2<=>C2H4O1-2+C2H5O +2.8200000E+012 +0.0000000E+000 +1.7110000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? +!=========================================================================================================== +!\SUBSPECIES: \C2H3 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +C2H2+H(+M)<=>C2H3(+M) +1.7100000E+010 +1.2660000E+000 +2.7090000E+003 !\AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\COMMENT: +LOW / +6.3460000E+031 -4.6640000E+000 +3.7800000E+003 / !LOW-PRESSURE-LIMIT +TROE / +7.8800000E-001 -1.0200000E+004 +1.0000000E-030 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+O2<=>C2H3OO +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 ! !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.5500000E+024 -5.4500000E+000 +9.6620000E+003 / +PLOG / +1.0000000E-001 +3.4800000E+056 -1.5010000E+001 +1.9160000E+004 / +PLOG / +3.1600000E-001 +1.2500000E+064 -1.6970000E+001 +2.1290000E+004 / +PLOG / +1.0000000E+000 +3.3400000E+061 -1.5790000E+001 +2.0150000E+004 / +PLOG / +3.1600000E+000 +7.3400000E+053 -1.3110000E+001 +1.7300000E+004 / +PLOG / +1.0000000E+001 +4.1600000E+048 -1.1210000E+001 +1.6000000E+004 / +PLOG / +3.1600000E+001 +2.3300000E+043 -9.3800000E+000 +1.4810000E+004 / +PLOG / +1.0000000E+002 +3.4100000E+039 -8.0400000E+000 +1.4360000E+004 / +DUP +C2H3+O2<=>C2H3OO +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.7800000E-009 +4.1500000E+000 -4.7070000E+003 / +PLOG / +1.0000000E-001 +2.3600000E+022 -4.5200000E+000 +2.8390000E+003 / +PLOG / +3.1600000E-001 +2.0000000E+026 -5.4300000E+000 +2.7250000E+003 / +PLOG / +1.0000000E+000 +6.1300000E+028 -5.8900000E+000 +3.1540000E+003 / +PLOG / +3.1600000E+000 +2.1400000E+029 -5.8000000E+000 +3.5200000E+003 / +PLOG / +1.0000000E+001 +3.4800000E+028 -5.3700000E+000 +3.6360000E+003 / +PLOG / +3.1600000E+001 +3.3200000E+027 -4.9500000E+000 +3.6100000E+003 / +PLOG / +1.0000000E+002 +1.0300000E+027 -4.7200000E+000 +3.6800000E+003 / +DUP +C2H3+O2<=>CHCHO+OH +2.8400000E+014 -8.0000000E-001 +7.2320000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +3.9100000E+011 -1.1000000E-001 +2.1310000E+003 / +PLOG / +1.0000000E-001 +1.1300000E+009 +5.5000000E-001 +4.6000000E+001 / +PLOG / +3.1600000E-001 +8.4600000E+008 +5.6000000E-001 +7.0000000E-001 / +PLOG / +1.0000000E+000 +2.7500000E+014 -1.8300000E+000 +4.6000000E+000 / +PLOG / +3.1600000E+000 +2.5800000E+020 -2.8400000E+000 +7.5300000E+003 / +PLOG / +1.0000000E+001 +9.1800000E+014 -2.2600000E+000 -4.0000000E-001 / +PLOG / +3.1600000E+001 +6.1100000E+025 -4.2100000E+000 +1.3050000E+004 / +PLOG / +1.0000000E+002 +1.6500000E+030 -5.3500000E+000 +1.8430000E+004 / +DUP +C2H3+O2<=>CHCHO+OH +2.8400000E+014 -8.0000000E-001 +7.2320000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +9.9100000E+011 -6.6000000E-001 -6.0000000E-001 / +PLOG / +1.0000000E-001 +6.9400000E+014 -1.1600000E+000 +4.5420000E+003 / +PLOG / +3.1600000E-001 +2.7900000E+013 -7.2000000E-001 +3.4790000E+003 / +PLOG / +1.0000000E+000 +4.9900000E+011 -1.4000000E-001 +1.9950000E+003 / +PLOG / +3.1600000E+000 +2.3500000E+010 +2.3000000E-001 +1.5730000E+003 / +PLOG / +1.0000000E+001 +1.7000000E+014 -8.2000000E-001 +4.4500000E+003 / +PLOG / +3.1600000E+001 +1.4200000E+011 +5.0000000E-002 +3.7740000E+003 / +PLOG / +1.0000000E+002 +3.1700000E+011 -2.0000000E-002 +5.3380000E+003 / +DUP +C2H3+O2<=>CH2CHO+O +1.7600000E+012 +1.5000000E-001 +4.2050000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +7.8800000E+020 -2.6700000E+000 +6.7420000E+003 / +PLOG / +1.0000000E-001 +7.7200000E+020 -2.6700000E+000 +6.7130000E+003 / +PLOG / +3.1600000E-001 +9.8700000E+020 -2.7000000E+000 +6.7240000E+003 / +PLOG / +1.0000000E+000 +7.1000000E+020 -2.6500000E+000 +6.4890000E+003 / +PLOG / +3.1600000E+000 +4.5000000E+020 -2.5300000E+000 +6.4060000E+003 / +PLOG / +1.0000000E+001 +1.7600000E+023 -3.2200000E+000 +8.6970000E+003 / +PLOG / +3.1600000E+001 +3.1400000E+025 -3.7700000E+000 +1.1530000E+004 / +PLOG / +1.0000000E+002 +1.0200000E+026 -3.8000000E+000 +1.3910000E+004 / +DUP +C2H3+O2<=>CH2CHO+O +1.7600000E+012 +1.5000000E-001 +4.2050000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.3600000E+010 +6.2000000E-001 -2.7760000E+002 / +PLOG / +1.0000000E-001 +1.4200000E+010 +6.2000000E-001 -2.4770000E+002 / +PLOG / +3.1600000E-001 +1.6600000E+010 +6.0000000E-001 -1.6250000E+002 / +PLOG / +1.0000000E+000 +2.0200000E+010 +5.8000000E-001 +3.8400000E+001 / +PLOG / +3.1600000E+000 +9.7500000E+009 +6.7000000E-001 +2.4800000E+002 / +PLOG / +1.0000000E+001 +7.3400000E+009 +7.2000000E-001 +7.7810000E+002 / +PLOG / +3.1600000E+001 +1.5700000E+009 +9.2000000E-001 +1.2190000E+003 / +PLOG / +1.0000000E+002 +7.8500000E+007 +1.2800000E+000 +1.4010000E+003 / +DUP +C2H3+O2<=>C2H2+HO2 +6.4900000E+006 +1.5000000E+000 +5.2180000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.0800000E+007 +1.2800000E+000 +3.3220000E+003 / +PLOG / +1.0000000E-001 +7.7500000E+006 +1.3300000E+000 +3.2160000E+003 / +PLOG / +3.1600000E-001 +1.2100000E+007 +1.2700000E+000 +3.3110000E+003 / +PLOG / +1.0000000E+000 +2.1500000E+007 +1.1900000E+000 +3.3670000E+003 / +PLOG / +3.1600000E+000 +1.1300000E+008 +1.0000000E+000 +3.6950000E+003 / +PLOG / +1.0000000E+001 +1.3100000E+011 +1.2000000E-001 +5.8720000E+003 / +PLOG / +3.1600000E+001 +1.1900000E+009 +8.2000000E-001 +5.6170000E+003 / +PLOG / +1.0000000E+002 +1.0600000E+017 -1.4500000E+000 +1.2230000E+004 / +DUP +C2H3+O2<=>C2H2+HO2 +6.4900000E+006 +1.5000000E+000 +5.2180000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +4.7600000E+001 +2.7500000E+000 -7.9640000E+002 / +PLOG / +1.0000000E-001 +5.1600000E+001 +2.7300000E+000 -7.6830000E+002 / +PLOG / +3.1600000E-001 +5.5500000E+001 +2.7300000E+000 -6.5850000E+002 / +PLOG / +1.0000000E+000 +4.6000000E+001 +2.7600000E+000 -4.9280000E+002 / +PLOG / +3.1600000E+000 +3.7500000E+000 +3.0700000E+000 -6.0100000E+002 / +PLOG / +1.0000000E+001 +5.4800000E+000 +3.0700000E+000 +8.5700000E+001 / +PLOG / +3.1600000E+001 +4.4700000E+008 +0.0000000E+000 +9.5500000E+002 / +PLOG / +1.0000000E+002 +2.0200000E+001 +2.9400000E+000 +1.8470000E+003 / +DUP +!\DUP\PDEPP +C2H3+O2<=>CHOCHO+H +3.0800000E+012 -2.6000000E-001 +3.2770000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +4.7900000E+014 -1.0300000E+000 +9.1200000E+002 / +PLOG / +1.0000000E-001 +5.0300000E+014 -1.0400000E+000 +9.2250000E+002 / +PLOG / +3.1600000E-001 +6.4300000E+014 -1.0700000E+000 +9.8290000E+002 / +PLOG / +1.0000000E+000 +3.7300000E+015 -1.2900000E+000 +1.4410000E+003 / +PLOG / +3.1600000E+000 +2.4400000E+018 -2.1300000E+000 +3.2340000E+003 / +PLOG / +1.0000000E+001 +1.3000000E+015 -1.0900000E+000 +2.3930000E+003 / +PLOG / +3.1600000E+001 +3.5700000E+033 -6.5000000E+000 +1.4910000E+004 / +PLOG / +1.0000000E+002 +3.2800000E+031 -5.7600000E+000 +1.6250000E+004 / +DUP +C2H3+O2<=>CHOCHO+H +3.0800000E+012 -2.6000000E-001 +3.2770000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +2.8000000E-004 +4.0400000E+000 -7.0190000E+003 / +PLOG / +1.0000000E-001 +3.4500000E-004 +4.0100000E+000 -6.9780000E+003 / +PLOG / +3.1600000E-001 +9.7300000E-004 +3.8900000E+000 -6.7680000E+003 / +PLOG / +1.0000000E+000 +4.9800000E-001 +3.1500000E+000 -5.4960000E+003 / +PLOG / +3.1600000E+000 +1.3400000E+005 +1.6700000E+000 -2.9310000E+003 / +PLOG / +1.0000000E+001 +4.5000000E+015 -3.0800000E+000 -4.8360000E+003 / +PLOG / +3.1600000E+001 +3.8400000E+010 +2.2000000E-001 +9.4130000E+002 / +PLOG / +1.0000000E+002 +2.7500000E+008 +8.3000000E-001 +8.5760000E+002 / +DUP +C2H3+O2<=>CH2CO+OH +1.1700000E+003 +2.4300000E+000 +7.0740000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +8.6600000E+002 +2.4100000E+000 +6.0610000E+003 / +PLOG / +1.0000000E-001 +8.9100000E+002 +2.4100000E+000 +6.0780000E+003 / +PLOG / +3.1600000E-001 +9.4300000E+002 +2.4000000E+000 +6.1120000E+003 / +PLOG / +1.0000000E+000 +1.0600000E+003 +2.3900000E+000 +6.1800000E+003 / +PLOG / +3.1600000E+000 +1.0900000E+003 +2.3800000E+000 +6.1790000E+003 / +PLOG / +1.0000000E+001 +1.3900000E+003 +2.3600000E+000 +6.0740000E+003 / +PLOG / +3.1600000E+001 +2.4900000E+006 +1.4200000E+000 +8.4800000E+003 / +PLOG / +1.0000000E+002 +1.6600000E+010 +3.6000000E-001 +1.2010000E+004 / +DUP +C2H3+O2<=>CH2CO+OH +1.1700000E+003 +2.4300000E+000 +7.0740000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.8200000E-001 +3.1200000E+000 +1.3310000E+003 / +PLOG / +1.0000000E-001 +2.0700000E-001 +3.1100000E+000 +1.3830000E+003 / +PLOG / +3.1600000E-001 +2.7100000E-001 +3.0800000E+000 +1.4960000E+003 / +PLOG / +1.0000000E+000 +5.2600000E-001 +3.0100000E+000 +1.7770000E+003 / +PLOG / +3.1600000E+000 +1.3700000E+000 +2.9000000E+000 +2.2250000E+003 / +PLOG / +1.0000000E+001 +4.1900000E-001 +2.9300000E+000 +2.0520000E+003 / +PLOG / +3.1600000E+001 +1.1900000E-004 +4.2100000E+000 +2.0430000E+003 / +PLOG / +1.0000000E+002 +1.3000000E-003 +3.9700000E+000 +3.4140000E+003 / +DUP +C2H3+O2<=>CH2O+HCO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +2.4900000E+036 -7.6000000E+000 +1.2640000E+004 / +PLOG / +1.0000000E-001 +2.4300000E+036 -7.6000000E+000 +1.2610000E+004 / +PLOG / +3.1600000E-001 +1.9500000E+036 -7.5700000E+000 +1.2490000E+004 / +PLOG / +1.0000000E+000 +2.7300000E+035 -7.3200000E+000 +1.1820000E+004 / +PLOG / +3.1600000E+000 +1.4300000E+036 -7.4700000E+000 +1.2460000E+004 / +PLOG / +1.0000000E+001 +5.1800000E+035 -7.2000000E+000 +1.3430000E+004 / +PLOG / +3.1600000E+001 +3.1900000E+020 -2.5700000E+000 +5.5780000E+003 / +PLOG / +1.0000000E+002 +2.7300000E+033 -6.2800000E+000 +1.6000000E+004 / +DUP +C2H3+O2<=>CH2O+HCO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +4.5400000E+015 -1.2800000E+000 +5.1530000E+002 / +PLOG / +1.0000000E-001 +4.5900000E+015 -1.2800000E+000 +5.1300000E+002 / +PLOG / +3.1600000E-001 +4.8100000E+015 -1.2900000E+000 +5.2060000E+002 / +PLOG / +1.0000000E+000 +6.0800000E+015 -1.3100000E+000 +6.4570000E+002 / +PLOG / +3.1600000E+000 +9.4500000E+015 -1.3600000E+000 +1.0660000E+003 / +PLOG / +1.0000000E+001 +2.5600000E+015 -1.1800000E+000 +1.4290000E+003 / +PLOG / +3.1600000E+001 +1.0300000E+069 -1.9230000E+001 +1.4760000E+004 / +PLOG / +1.0000000E+002 +4.2100000E+010 +1.9000000E-001 +8.3060000E+002 / +DUP +C2H3+O2=>CH2O+H+CO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +5.8200000E+036 -7.6000000E+000 +1.2640000E+004 / +PLOG / +1.0000000E-001 +5.6600000E+036 -7.6000000E+000 +1.2610000E+004 / +PLOG / +3.1600000E-001 +4.5500000E+036 -7.5700000E+000 +1.2490000E+004 / +PLOG / +1.0000000E+000 +6.3600000E+035 -7.3200000E+000 +1.1820000E+004 / +PLOG / +3.1600000E+000 +3.3500000E+036 -7.4700000E+000 +1.2460000E+004 / +PLOG / +1.0000000E+001 +1.2100000E+036 -7.2000000E+000 +1.3430000E+004 / +PLOG / +3.1600000E+001 +7.4300000E+020 -2.5700000E+000 +5.5780000E+003 / +PLOG / +1.0000000E+002 +6.3600000E+033 -6.2800000E+000 +1.6000000E+004 / +DUP +C2H3+O2=>CH2O+H+CO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.0600000E+016 -1.2800000E+000 +5.1530000E+002 / +PLOG / +1.0000000E-001 +1.0700000E+016 -1.2800000E+000 +5.1300000E+002 / +PLOG / +3.1600000E-001 +1.1300000E+016 -1.2900000E+000 +5.2060000E+002 / +PLOG / +1.0000000E+000 +1.4200000E+016 -1.3100000E+000 +6.4570000E+002 / +PLOG / +3.1600000E+000 +2.2000000E+016 -1.3600000E+000 +1.0660000E+003 / +PLOG / +1.0000000E+001 +5.9800000E+015 -1.1800000E+000 +1.4290000E+003 / +PLOG / +3.1600000E+001 +2.3900000E+069 -1.9230000E+001 +1.4760000E+004 / +PLOG / +1.0000000E+002 +9.8100000E+010 +1.9000000E-001 +8.3060000E+002 / +DUP +C2H3+O2<=>CO+CH3O +3.0900000E+013 -8.9000000E-001 +3.6820000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +8.1900000E+018 -2.6600000E+000 +3.2010000E+003 / +PLOG / +1.0000000E-001 +4.0600000E+014 -1.3200000E+000 +8.8580000E+002 / +PLOG / +3.1600000E-001 +4.3400000E+014 -1.3300000E+000 +9.0060000E+002 / +PLOG / +1.0000000E+000 +1.0300000E+011 -3.3000000E-001 -7.4780000E+002 / +PLOG / +3.1600000E+000 +1.8900000E+012 -3.0000000E+000 -8.9950000E+003 / +PLOG / +1.0000000E+001 +1.9300000E+024 -5.6300000E+000 +1.8000000E+000 / +PLOG / +3.1600000E+001 +1.1000000E+018 -2.2200000E+000 +5.1780000E+003 / +PLOG / +1.0000000E+002 +5.7900000E+032 -6.4500000E+000 +1.6810000E+004 / +DUP +C2H3+O2<=>CO+CH3O +3.0900000E+013 -8.9000000E-001 +3.6820000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.2900000E+009 +1.8000000E-001 -1.7170000E+003 / +PLOG / +1.0000000E-001 +5.9900000E+011 -2.9300000E+000 -9.5640000E+003 / +PLOG / +3.1600000E-001 +2.9100000E+011 -2.9300000E+000 -1.0120000E+004 / +PLOG / +1.0000000E+000 +5.7700000E+021 -3.5400000E+000 +4.7720000E+003 / +PLOG / +3.1600000E+000 +4.9900000E+015 -1.6200000E+000 +1.8490000E+003 / +PLOG / +1.0000000E+001 +9.3300000E+016 -1.9600000E+000 +3.3240000E+003 / +PLOG / +3.1600000E+001 +1.0200000E+072 -2.0690000E+001 +1.5860000E+004 / +PLOG / +1.0000000E+002 +1.1000000E+009 +3.1000000E-001 +1.0240000E+003 / +DUP +C2H3+O2<=>CO2+CH3 +6.1600000E+013 -1.0500000E+000 +3.7430000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +2.3700000E+035 -7.7600000E+000 +1.2630000E+004 / +PLOG / +1.0000000E-001 +1.7300000E+035 -7.7200000E+000 +1.2520000E+004 / +PLOG / +3.1600000E-001 +4.4700000E+034 -7.5500000E+000 +1.2140000E+004 / +PLOG / +1.0000000E+000 +7.2500000E+031 -6.7000000E+000 +1.0440000E+004 / +PLOG / +3.1600000E+000 +3.6300000E+035 -7.7500000E+000 +1.2830000E+004 / +PLOG / +1.0000000E+001 +2.0900000E+035 -7.5300000E+000 +1.4050000E+004 / +PLOG / +3.1600000E+001 +3.8400000E+018 -2.4400000E+000 +5.4080000E+003 / +PLOG / +1.0000000E+002 +1.2100000E+032 -6.3200000E+000 +1.6190000E+004 / +DUP +C2H3+O2<=>CO2+CH3 +6.1600000E+013 -1.0500000E+000 +3.7430000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +6.2700000E+013 -1.1600000E+000 +4.0630000E+002 / +PLOG / +1.0000000E-001 +6.2400000E+013 -1.1600000E+000 +4.0140000E+002 / +PLOG / +3.1600000E-001 +6.1200000E+013 -1.1600000E+000 +3.9700000E+002 / +PLOG / +1.0000000E+000 +5.3200000E+013 -1.1400000E+000 +4.4670000E+002 / +PLOG / +3.1600000E+000 +1.4500000E+014 -1.2600000E+000 +9.8770000E+002 / +PLOG / +1.0000000E+001 +5.0200000E+013 -1.1100000E+000 +1.4090000E+003 / +PLOG / +3.1600000E+001 +1.4000000E+070 -2.0110000E+001 +1.5430000E+004 / +PLOG / +1.0000000E+002 +9.2100000E+008 +2.5000000E-001 +8.5530000E+002 / +DUP +C2H3OO<=>CHCHO+OH +5.8900000E+036 -7.1000000E+000 +5.1440000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +3.6400000E+049 -1.2130000E+001 +6.7420000E+004 / +PLOG / +1.0000000E-001 +1.4400000E+036 -9.9200000E+000 +4.1220000E+004 / +PLOG / +3.1600000E-001 +4.1800000E+040 -1.0530000E+001 +4.3670000E+004 / +PLOG / +1.0000000E+000 +3.7900000E+046 -1.0720000E+001 +5.1900000E+004 / +PLOG / +3.1600000E+000 +1.6000000E+049 -1.1240000E+001 +5.4150000E+004 / +PLOG / +1.0000000E+001 +2.3800000E+051 -1.1640000E+001 +5.6980000E+004 / +PLOG / +3.1600000E+001 +2.0000000E+054 -1.2220000E+001 +6.1840000E+004 / +PLOG / +1.0000000E+002 +9.5400000E+195 -5.2270000E+001 +1.6350000E+005 / +DUP +C2H3OO<=>CHCHO+OH +5.8900000E+036 -7.1000000E+000 +5.1440000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.1700000E+056 -1.4810000E+001 +6.0700000E+004 / +PLOG / +1.0000000E-001 +2.3200000E+040 -9.3900000E+000 +5.0420000E+004 / +PLOG / +3.1600000E-001 +1.6100000E+043 -9.9900000E+000 +5.0290000E+004 / +PLOG / +1.0000000E+000 +2.3300000E+124 -3.6770000E+001 +7.0100000E+004 / +PLOG / +3.1600000E+000 +1.8800000E+103 -2.9490000E+001 +6.5410000E+004 / +PLOG / +1.0000000E+001 +5.9600000E+086 -2.3810000E+001 +6.2170000E+004 / +PLOG / +3.1600000E+001 +1.5100000E+057 -1.3940000E+001 +5.5390000E+004 / +PLOG / +1.0000000E+002 +1.7900000E+034 -6.4000000E+000 +5.0000000E+004 / +DUP +C2H3OO<=>CH2CHO+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +2.7000000E+180 -4.8190000E+001 +1.6930000E+005 / +PLOG / +1.0000000E-001 +3.9000000E+038 -8.6900000E+000 +4.2770000E+004 / +PLOG / +3.1600000E-001 +4.5700000E+047 -1.1210000E+001 +4.7050000E+004 / +PLOG / +1.0000000E+000 +7.6200000E+081 -2.1280000E+001 +6.5080000E+004 / +PLOG / +3.1600000E+000 +1.8600000E+068 -1.6830000E+001 +6.0680000E+004 / +PLOG / +1.0000000E+001 +2.0200000E+055 -1.2690000E+001 +5.5840000E+004 / +PLOG / +3.1600000E+001 +1.1100000E+053 -1.1790000E+001 +5.6690000E+004 / +PLOG / +1.0000000E+002 +4.3000000E+048 -1.0310000E+001 +5.6090000E+004 / +DUP +C2H3OO<=>CH2CHO+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.4700000E+030 -6.6400000E+000 +4.1110000E+004 / +PLOG / +1.0000000E-001 +9.6500000E-012 +5.9600000E+000 +2.2890000E+004 / +PLOG / +3.1600000E-001 +3.9500000E+022 -3.7100000E+000 +3.6270000E+004 / +PLOG / +1.0000000E+000 +2.3900000E+033 -6.6200000E+000 +4.1280000E+004 / +PLOG / +3.1600000E+000 +6.3700000E+031 -5.9600000E+000 +4.1260000E+004 / +PLOG / +1.0000000E+001 +2.1300000E+029 -5.1000000E+000 +4.0710000E+004 / +PLOG / +3.1600000E+001 +4.6600000E+027 -4.5000000E+000 +4.0530000E+004 / +PLOG / +1.0000000E+002 +5.9900000E+025 -3.8500000E+000 +4.0120000E+004 / +DUP +C2H3OO<=>CHOCHO+H +4.7200000E+020 -2.6900000E+000 +3.2320000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +6.4100000E+080 -2.2200000E+001 +5.1750000E+004 / +PLOG / +1.0000000E-001 +3.3100000E+065 -1.7010000E+001 +4.8090000E+004 / +PLOG / +3.1600000E-001 +5.9800000E+051 -1.2620000E+001 +4.3000000E+004 / +PLOG / +1.0000000E+000 +1.4800000E+044 -1.0120000E+001 +4.0790000E+004 / +PLOG / +3.1600000E+000 +1.2600000E+059 -1.4330000E+001 +5.1390000E+004 / +PLOG / +1.0000000E+001 +4.9300000E+026 -4.6700000E+000 +3.4320000E+004 / +PLOG / +3.1600000E+001 +2.0600000E+033 -6.3800000E+000 +3.9520000E+004 / +PLOG / +1.0000000E+002 +1.3000000E+032 -5.9200000E+000 +4.0660000E+004 / +DUP +C2H3OO<=>CHOCHO+H +4.7200000E+020 -2.6900000E+000 +3.2320000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.1900000E+028 -6.0100000E+000 +2.8740000E+004 / +PLOG / +1.0000000E-001 +1.4000000E+025 -4.8000000E+000 +2.8940000E+004 / +PLOG / +3.1600000E-001 +2.9100000E+020 -3.2900000E+000 +2.7550000E+004 / +PLOG / +1.0000000E+000 +1.5800000E+019 -2.8200000E+000 +2.7620000E+004 / +PLOG / +3.1600000E+000 +1.9300000E+022 -3.5400000E+000 +2.9980000E+004 / +PLOG / +1.0000000E+001 +7.5100000E+029 -5.7500000E+000 +3.4490000E+004 / +PLOG / +3.1600000E+001 +7.1400000E+061 -1.6160000E+001 +4.3280000E+004 / +PLOG / +1.0000000E+002 +1.1400000E+019 -2.5600000E+000 +2.9670000E+004 / +DUP +C2H3OO<=>CH2CO+OH +1.5500000E+024 -3.8700000E+000 +4.9850000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.1500000E+047 -1.2280000E+001 +7.5330000E+004 / +PLOG / +1.0000000E-001 +8.4300000E+009 -2.0600000E+000 +3.3720000E+004 / +PLOG / +3.1600000E-001 +6.0600000E+004 +1.7000000E-001 +3.4220000E+004 / +PLOG / +1.0000000E+000 +1.5100000E+019 -3.6100000E+000 +4.3060000E+004 / +PLOG / +3.1600000E+000 +2.1300000E+033 -7.3900000E+000 +5.1610000E+004 / +PLOG / +1.0000000E+001 +4.4400000E+036 -7.9900000E+000 +5.4680000E+004 / +PLOG / +3.1600000E+001 +1.1900000E+037 -7.8000000E+000 +5.6460000E+004 / +PLOG / +1.0000000E+002 +9.0800000E+035 -7.2100000E+000 +5.7550000E+004 / +DUP +C2H3OO<=>CH2CO+OH +1.5500000E+024 -3.8700000E+000 +4.9850000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +2.3100000E+002 -7.3000000E-001 +2.5710000E+004 / +PLOG / +1.0000000E-001 +1.8300000E-023 +7.8400000E+000 +2.0190000E+004 / +PLOG / +3.1600000E-001 +3.8200000E+063 -2.0440000E+001 +4.3420000E+004 / +PLOG / +1.0000000E+000 +3.1800000E+027 -7.7600000E+000 +3.7230000E+004 / +PLOG / +3.1600000E+000 +2.3200000E-005 +3.4700000E+000 +3.1560000E+004 / +PLOG / +1.0000000E+001 +1.0600000E-001 +2.6400000E+000 +3.4160000E+004 / +PLOG / +3.1600000E+001 +5.6200000E+002 +1.7000000E+000 +3.6450000E+004 / +PLOG / +1.0000000E+002 +1.1100000E+007 +5.2000000E-001 +3.8670000E+004 / +DUP +C2H3OO<=>CH2O+HCO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +1.6600000E+174 -5.5520000E+001 +6.0320000E+004 / +PLOG / +1.0000000E-001 +9.0300000E+066 -1.7250000E+001 +4.8120000E+004 / +PLOG / +3.1600000E-001 +1.8200000E+043 -9.8700000E+000 +3.7960000E+004 / +PLOG / +1.0000000E+000 +8.6400000E+033 -6.8800000E+000 +3.4370000E+004 / +PLOG / +3.1600000E+000 +7.2900000E+171 -4.3530000E+001 +1.9190000E+005 / +PLOG / +1.0000000E+001 +1.0300000E+032 -6.0600000E+000 +3.5500000E+004 / +PLOG / +3.1600000E+001 +1.8500000E+034 -6.5700000E+000 +3.8510000E+004 / +PLOG / +1.0000000E+002 +5.7000000E+029 -5.1900000E+000 +3.6800000E+004 / +DUP +C2H3OO<=>CH2O+HCO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +2.2700000E+035 -7.9700000E+000 +3.1280000E+004 / +PLOG / +1.0000000E-001 +2.0800000E+026 -4.9600000E+000 +2.8780000E+004 / +PLOG / +3.1600000E-001 +1.4500000E+020 -3.0800000E+000 +2.6630000E+004 / +PLOG / +1.0000000E+000 +1.0600000E+130 -3.9380000E+001 +5.4700000E+004 / +PLOG / +3.1600000E+000 +2.3500000E+034 -6.8700000E+000 +3.5700000E+004 / +PLOG / +1.0000000E+001 +2.1800000E+175 -5.3780000E+001 +6.8500000E+004 / +PLOG / +3.1600000E+001 +1.0700000E+185 -5.4220000E+001 +8.8990000E+004 / +PLOG / +1.0000000E+002 +4.6800000E+002 +1.8100000E+000 +1.8100000E+004 / +DUP +C2H3OO=>CH2O+H+CO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +3.8800000E+174 -5.5520000E+001 +6.0320000E+004 / +PLOG / +1.0000000E-001 +2.1100000E+067 -1.7250000E+001 +4.8120000E+004 / +PLOG / +3.1600000E-001 +4.2600000E+043 -9.8700000E+000 +3.7960000E+004 / +PLOG / +1.0000000E+000 +2.0200000E+034 -6.8800000E+000 +3.4370000E+004 / +PLOG / +3.1600000E+000 +1.7000000E+172 -4.3530000E+001 +1.9190000E+005 / +PLOG / +1.0000000E+001 +2.4000000E+032 -6.0600000E+000 +3.5500000E+004 / +PLOG / +3.1600000E+001 +4.3200000E+034 -6.5700000E+000 +3.8510000E+004 / +PLOG / +1.0000000E+002 +1.3300000E+030 -5.1900000E+000 +3.6800000E+004 / +DUP +C2H3OO=>CH2O+H+CO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +5.2900000E+035 -7.9700000E+000 +3.1280000E+004 / +PLOG / +1.0000000E-001 +4.8500000E+026 -4.9600000E+000 +2.8780000E+004 / +PLOG / +3.1600000E-001 +3.3700000E+020 -3.0800000E+000 +2.6630000E+004 / +PLOG / +1.0000000E+000 +2.4600000E+130 -3.9380000E+001 +5.4700000E+004 / +PLOG / +3.1600000E+000 +5.4900000E+034 -6.8700000E+000 +3.5700000E+004 / +PLOG / +1.0000000E+001 +5.0900000E+175 -5.3780000E+001 +6.8500000E+004 / +PLOG / +3.1600000E+001 +2.4900000E+185 -5.4220000E+001 +8.8990000E+004 / +PLOG / +1.0000000E+002 +1.0900000E+003 +1.8100000E+000 +1.8100000E+004 / +DUP +C2H3OO<=>CO+CH3O +1.1600000E-001 +3.1600000E+000 +1.8420000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. +PLOG / +1.0000000E-002 +5.2000000E+033 -7.9200000E+000 +3.1320000E+004 / +PLOG / +1.0000000E-001 +1.2600000E+098 -2.7090000E+001 +6.4060000E+004 / +PLOG / +3.1600000E-001 +1.8000000E+033 -7.2700000E+000 +3.3760000E+004 / +PLOG / +1.0000000E+000 +3.8300000E+033 -7.2000000E+000 +3.5100000E+004 / +PLOG / +3.1600000E+000 +1.2800000E+079 -1.9610000E+001 +7.4870000E+004 / +PLOG / +1.0000000E+001 +4.0700000E+032 -6.6200000E+000 +3.7210000E+004 / +PLOG / +3.1600000E+001 +6.8600000E+044 -1.0040000E+001 +4.7030000E+004 / +PLOG / +1.0000000E+002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +!PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ +DUP +C2H3OO<=>CO+CH3O +1.1600000E-001 +3.1600000E+000 +1.8420000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: !Refitted by Yang from 500K to 2000K, maximum error is 18.13% +PLOG / +1.0000000E-002 +2.3100000E+129 -4.1860000E+001 +4.5850000E+004 / +PLOG / +1.0000000E-001 +2.4200000E+028 -5.9900000E+000 +3.0540000E+004 / +PLOG / +3.1600000E-001 +8.6900000E-050 +1.6630000E+001 -3.9000000E+003 / +PLOG / +1.0000000E+000 +1.1900000E-039 +1.3610000E+001 -1.3170000E+003 / +PLOG / +3.1600000E+000 +8.8000000E+086 -2.3080000E+001 +6.1010000E+004 / +PLOG / +1.0000000E+001 +1.2700000E+003 +1.4400000E+000 +1.8660000E+004 / +PLOG / +3.1600000E+001 +1.9700000E+017 -2.2300000E+000 +2.8590000E+004 / +PLOG / +1.0000000E+002 +3.2500000E+004 +1.6940000E+000 +2.3327600E+004 / +!PLOG/1.000E+02 1.16E-07 4.81 12010.0/ +DUP +!C2H3OO<=>CO2+CH3 6.03E-03 3.46 17420 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. IS THIS NECESSARY? +!PLOG/1.000E-02 5.09E+33 -7.95 31290.0/ +!PLOG/1.000E-01 1.21E+118 -33.13 73790.0/ +!PLOG/3.160E-01 8.56E+32 -7.21 33550.0/ +!PLOG/1.000E+00 3.27E+33 -7.22 34990.0/ +!PLOG/3.160E+00 3.49E-79 25.01 -21020.0/ +!PLOG/1.000E+01 8.16E+32 -6.76 37270.0/ +!PLOG/3.160E+01 7.01E+37 -8.06 42200.0/ +!PLOG/1.000E+02 -2.51E+03 1.41 14420.0/ +!DUP +!C2H3OO<=>CO2+CH3 6.03E-03 3.46 17420 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. IS THIS NECESSARY? +!PLOG/1.000E-02 4.20E+122 -39.75 43640.0/ +!PLOG/1.000E-01 1.96E+29 -6.29 30920.0/ +!PLOG/3.160E-01 5.10E-66 21.37 -11110.0/ +!PLOG/1.000E+00 1.76E-47 15.85 -5283.0/ +!PLOG/3.160E+00 3.82E+32 -6.8 35690.0/ +!PLOG/1.000E+01 4.62E+00 2.1 17170.0/ +!PLOG/3.160E+01 3.49E+14 -1.58 26470.0/ +!PLOG/1.000E+02 4.05E-09 5.14 10480.0/ +!DUP +CHOCHO+OH=>HCO+CO+H2O +6.1329900E+004 +2.6500000E+000 -4.5864000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+H<=>C2H2+H2 +1.7000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:86TSA/ HAM !\COMMENT: +C2H3+H<=>H2CC+H2 +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:USC ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF USC MECH ESTIMATE? +C2H3+OH<=>C2H2+H2O +3.0110000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +C2H3+CH3<=>CH4+C2H2 +3.9200000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: +C2H3+C2H3<=>C2H2+C2H4 +9.6000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C2H3 +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C2H4 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H2 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H+H(+M)<=>C2H2(+M) +1.0000000E+017 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: +LOW / +3.7500000E+033 -4.8000000E+000 +1.9000000E+003 / !LOW-PRESSURE-LIMIT +TROE / +6.4600000E-001 +1.3200000E+002 +1.3150000E+003 +5.5660000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +C2H2(+M)<=>H2CC(+M) +8.0000000E+014 -5.2000000E-001 +5.0750000E+004 !\AUTHOR: !\REF:99 LAS/ WA !\COMMENT: +LOW / +2.4500000E+015 -6.4000000E-001 +4.9700000E+004 / !LOW-PRESSURE-LIMIT + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 2.500 / C2H4 / 2.500 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H2+O<=>CH2+CO +7.3950000E+008 +1.2800000E+000 +2.4720000E+003 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT: +C2H2+O<=>HCCO+H +2.9580000E+009 +1.2800000E+000 +2.4720000E+003 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT: +C2H2+HO2<=>CH2CO+OH +6.0300000E+009 +0.0000000E+000 +7.9490000E+003 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT: +C2H2+HCO<=>C2H3+CO +1.0000000E+007 +2.0000000E+000 +6.0000000E+003 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? +C2H2+CH2<=>C3H3+H +1.2000000E+013 +0.0000000E+000 +6.6200000E+003 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? +C2H2+CH2(S)<=>C3H3+H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? +C2H2+HCCO<=>C3H3+CO +1.0000000E+011 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? +H2CC+H<=>C2H2+H +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? +H2CC+OH<=>CH2CO+H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? +H2CC+O2<=>HCO+HCO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +C2H2+OH<=>C2H+H2O +2.6320000E+006 +2.1400000E+000 +1.7060000E+004 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: +C2H2+OH<=>HCCOH+H +2.8000000E+005 +2.2800000E+000 +1.2420000E+004 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: +PLOG / +1.0000000E-002 +2.8000000E+005 +2.2800000E+000 +1.2420000E+004 / +PLOG / +2.5000000E-002 +7.4670000E+005 +2.1600000E+000 +1.2550000E+004 / +PLOG / +1.0000000E-001 +1.7760000E+006 +2.0400000E+000 +1.2670000E+004 / +PLOG / +1.0000000E+000 +2.4150000E+006 +2.0000000E+000 +1.2710000E+004 / +PLOG / +1.0000000E+001 +3.2100000E+006 +1.9700000E+000 +1.2810000E+004 / +PLOG / +1.0000000E+002 +7.3470000E+006 +1.8900000E+000 +1.3600000E+004 / +C2H2+OH<=>CH2CO+H +1.5780000E+003 +2.5600000E+000 -8.4450000E+002 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: +PLOG / +1.0000000E-002 +1.5780000E+003 +2.5600000E+000 -8.4450000E+002 / +PLOG / +2.5000000E-002 +1.5180000E+004 +2.2800000E+000 -2.9210000E+002 / +PLOG / +1.0000000E-001 +3.0170000E+005 +1.9200000E+000 +5.9810000E+002 / +PLOG / +1.0000000E+000 +7.5280000E+006 +1.5500000E+000 +2.1060000E+003 / +PLOG / +1.0000000E+001 +5.1010000E+006 +1.6500000E+000 +3.4000000E+003 / +PLOG / +1.0000000E+002 +1.4570000E+004 +2.4500000E+000 +4.4770000E+003 / +C2H2+OH<=>CH3+CO +4.7570000E+005 +1.6800000E+000 -3.2980000E+002 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: +PLOG / +1.0000000E-002 +4.7570000E+005 +1.6800000E+000 -3.2980000E+002 / +PLOG / +2.5000000E-002 +4.3720000E+006 +1.4000000E+000 +2.2650000E+002 / +PLOG / +1.0000000E-001 +7.6480000E+007 +1.0500000E+000 +1.1150000E+003 / +PLOG / +1.0000000E+000 +1.2770000E+009 +7.3000000E-001 +2.5790000E+003 / +PLOG / +1.0000000E+001 +4.3120000E+008 +9.2000000E-001 +3.7360000E+003 / +PLOG / +1.0000000E+002 +8.2500000E+005 +1.7700000E+000 +4.6970000E+003 / +C2H2+OH<=>C2H2OH +3.9130000E+032 -7.1260000E+000 +5.8240000E+003 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: +PLOG / +1.0000000E-002 +3.9130000E+032 -7.1260000E+000 +5.8240000E+003 / +PLOG / +2.5000000E-002 +1.0670000E+032 -6.8470000E+000 +5.5080000E+003 / +PLOG / +1.0000000E-001 +1.6460000E+032 -6.7170000E+000 +5.8220000E+003 / +PLOG / +1.0000000E+000 +1.3870000E+031 -6.0870000E+000 +6.3480000E+003 / +PLOG / +1.0000000E+001 +2.8920000E+029 -5.2880000E+000 +7.0550000E+003 / +PLOG / +1.0000000E+002 +1.3670000E+025 -3.7540000E+000 +6.5430000E+003 / +H+HCCOH<=>H+CH2CO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 2.11 !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \C2H +!=========================================================================================================== +C2H+O2<=>CO2+CHV +2.1700000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261 (1996) 450, C2H+O2 !\COMMENT: +C2H+O2<=>HCO+CO +5.0000000E+013 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF:GRI !\COMMENT: +C2H+O<=>CO+CHV +6.2000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:OHV KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: +C2H+O<=>CO+CH +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI !\COMMENT: +C2H+H2<=>H+C2H2 +4.9000000E+005 +2.5000000E+000 +5.6000000E+002 !\AUTHOR: !\REF:GRI !\COMMENT: +C2H+OH<=>H+HCCO +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \C2H +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: C2H2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3CHO +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +CH3CHO(+M)<=>CH3+HCO(+M) +2.4500000E+022 -1.7400000E+000 +8.6355000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 !\COMMENT: +LOW / +1.0300000E+059 -1.1300000E+001 +9.5912500E+004 / !LOW-PRESSURE-LIMIT +TROE / +2.4900000E-003 +7.1810000E+002 +6.0890000E+000 +3.7800000E+003 / !TROE PARAMETERS +CH3CHO(+M)<=>CH4+CO(+M) +2.7200000E+021 -1.7400000E+000 +8.6355000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 !\COMMENT: +LOW / +1.1440000E+058 -1.1300000E+001 +9.5912500E+004 / !LOW-PRESSURE-LIMIT +TROE / +2.4900000E-003 +7.1810000E+002 +6.0890000E+000 +3.7800000E+003 / !TROE PARAMETERS +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH3CHO+O2<=>CH3CO+HO2 +3.0100000E+013 +0.0000000E+000 +3.9150000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: +CH3CHO+O<=>CH3CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DATA? +CH3CHO+H<=>CH3CO+H2 +1.3100000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT: +CH3CHO+OH<=>CH3CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:JUAN LI'S PHD THESIS !\COMMENT: WARNING: UNPUBLISHED RESULTS? +CH3CHO+HO2<=>CH3CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: !\COMMENT: +CH3CHO+CH3<=>CH3CO+CH4 +7.0800000E-004 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174 !\COMMENT: +CH3CHO+CH3O2<=>CH3CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: +CH3CHO+CH3CO3<=>CH3CO+CH3CO3H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: WARNING: WHY IS THIS RATE CONSTANT SAME AS ABOVE? +CH3CHO+H<=>CH2CHO+H2 +2.7200000E+003 +3.1000000E+000 +5.2100000E+003 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT: +CH3CHO+OH<=>CH2CHO+H2O +1.7200000E+005 +2.4000000E+000 +8.1500000E+002 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +CH3CHO+OH<=>CH3+HOCHO +3.0000000E+015 -1.0760000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \CH3CO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +CH3CO(+M)<=>CH3+CO(+M) +1.0700000E+012 +6.3000000E-001 +1.6900000E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT: +LOW / +5.6500000E+018 -9.7000000E-001 +1.4600000E+004 / !LOW-PRESSURE-LIMIT +TROE / +6.2900000E-001 +8.7300000E+009 +5.5200000E+000 +7.6000000E+007 / !TROE PARAMETERS +CH3CO(+M)<=>CH2CO+H(+M) +9.4130000E+007 +1.9170000E+000 +4.4987200E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 +LOW / +1.5160000E+051 -1.0270000E+001 +5.5390000E+004 / !LOW-PRESSURE-LIMIT +TROE / +6.0090000E-001 +8.1030000E+009 +6.6770000E+002 +5.0000000E+009 / !TROE PARAMETERS +!\COMMENT: DEFINED IN THE REVERSE FROM SJK, P DEPENDENCE FROM CHEMDIS, IMPORTANT FOR ACETONE FLAME SPEEDS WARNING: IF PRESSURE DEPENDENCIES FROM BOTH PATHWAYS ARE NOT FROM SINGLE CALCULATION THEN P-DEPENDENCY MAY BE WRONG +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH3CO+H<=>CH2CO+H2 +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE +CH3CO+O<=>CH2CO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE +CH3CO+CH3<=>CH2CO+CH4 +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +CH3CO+O2<=>CH3CO3 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: +CH3CO3+HO2<=>CH3CO3H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +H2O2+CH3CO3<=>HO2+CH3CO3H +2.4100000E+012 +0.0000000E+000 +9.9360000E+003 !\AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +CH4+CH3CO3<=>CH3+CH3CO3H +1.8100000E+011 +0.0000000E+000 +1.8480000E+004 !\AUTHOR: !\REF:BASED ON CH4+CH3O2 !\COMMENT: WARNING: HAS RATE CONSTANT BEEN ALTERED? BY OW MUCH? +!=========================================================================================================== +!\ENDSUBSPECIES: \CH3CO +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \C2H3OH +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H3OH<=>CH3CHO +7.4200000E+046 -1.0560000E+001 +6.7420000E+004 !\AUTHOR: !\REF:CHANGED PRODUCTS FROM CH3+HCO !\COMMENT: +PLOG / +1.0000000E-001 +7.4200000E+046 -1.0560000E+001 +6.7420000E+004 / +PLOG / +1.0000000E+000 +4.4200000E+042 -9.0900000E+000 +6.7069200E+004 / +PLOG / +1.0000000E+002 +2.9000000E+027 -4.3500000E+000 +6.1612900E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H3OH+O2<=>CH2CHO+HO2 +5.3100000E+011 +2.1000000E-001 +3.9830000E+004 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? +C2H3OH+O<=>CH2CHO+OH +1.8750000E+006 +1.9000000E+000 -8.6000000E+002 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? +C2H3OH+H<=>CH2CHO+H2 +1.4800000E+003 +3.0770000E+000 +7.2200000E+003 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION +C2H3OH+OH<=>CH2CHO+H2O +3.3300000E+009 +1.1000000E+000 +5.4050000E+002 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? +C2H3OH+CH3<=>CH2CHO+CH4 +2.0300000E-008 +5.9000000E+000 +1.0520000E+003 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? +C2H3OH+CH3O2<=>CH2CHO+CH3O2H +3.4000000E+003 +2.5000000E+000 +8.9220000E+003 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? +C2H3OH+H<=>C2H2OH+H2 +2.4700000E+007 +2.0300000E+000 +1.5200000E+004 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H3OH+H<=>PC2H4OH +3.0100000E+008 +1.5770000E+000 +3.6700000E+003 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION +C2H3OH+HO2<=>CH3CHO+HO2 +1.4900000E+005 +1.6700000E+000 +6.8100000E+003 !\AUTHOR: !\REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C2H3OH +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: CH2CHO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +CH2CHO(+M)<=>CH2CO+H(+M) +1.4300000E+015 -1.5000000E-001 +4.5600000E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT: +LOW / +6.0000000E+029 -3.8000000E+000 +4.3423900E+004 / !LOW-PRESSURE-LIMIT +TROE / +9.8500000E-001 +3.9300000E+002 +9.8000000E+009 +5.0000000E+009 / !TROE PARAMETERS +CH2CHO(+M)<=>CH3+CO(+M) +2.9300000E+012 +2.9000000E-001 +4.0300000E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT: +LOW / +9.5200000E+033 -5.0700000E+000 +4.1300000E+004 / !LOW-PRESSURE-LIMIT +TROE / +7.1300000E-017 +1.1500000E+003 +4.9900000E+009 +1.7900000E+009 / !TROE PARAMETERS +!=========================================================================================================== +!\ENDSUBSPECIES: \CH2CHO +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \CH3CO3H +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +CH3CO3H<=>CH3CO2+OH +5.0100000E+014 +0.0000000E+000 +4.0150000E+004 !\AUTHOR: !\REF:SAHETCHIAN ET AL. 1992 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH3CO3+CH2O<=>CH3CO3H+HCO +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O !\COMMENT: WARNING: POORLY-DEFINED IN THIS DIRECTION? +CH3CO3+C2H6<=>CH3CO3H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O !\COMMENT: WARNING: POORLY-DEFINED IN THIS DIRECTION? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +CH3CO2+M<=>CH3+CO2+M +4.4000000E+015 +0.0000000E+000 +1.0500000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3CO<=>CH3+CO !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +CH2CHO+O2<=>O2CH2CHO +1.5800000E+077 -2.1900000E+001 +1.9350000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: +PLOG / +1.0000000E-002 +1.5800000E+077 -2.1900000E+001 +1.9350000E+004 / +PLOG / +1.0000000E-001 +3.8800000E+069 -1.8840000E+001 +1.9240000E+004 / +PLOG / +1.0000000E+000 +7.8000000E+059 -1.5400000E+001 +1.7650000E+004 / +PLOG / +1.0000000E+001 +3.0500000E+050 -1.2200000E+001 +1.5630000E+004 / +CH2CHO+O2<=>CH2CO+HO2 +1.8800000E+005 +2.3700000E+000 +2.3730000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: +PLOG / +1.0000000E-002 +1.8800000E+005 +2.3700000E+000 +2.3730000E+004 / +PLOG / +1.0000000E-001 +1.8800000E+005 +2.3700000E+000 +2.7370000E+004 / +PLOG / +1.0000000E+000 +2.5100000E+005 +2.3300000E+000 +2.3800000E+004 / +PLOG / +1.0000000E+001 +7.0500000E+007 +1.6300000E+000 +2.5290000E+004 / +CH2CHO+O2=>CH2O+CO+OH +2.6800000E+017 -1.8400000E+000 +6.5300000E+003 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: +PLOG / +1.0000000E-002 +2.6800000E+017 -1.8400000E+000 +6.5300000E+003 / +PLOG / +1.0000000E-001 +1.5200000E+020 -2.5800000E+000 +8.9800000E+003 / +PLOG / +1.0000000E+000 +1.6500000E+019 -2.2200000E+000 +1.0340000E+004 / +PLOG / +1.0000000E+001 +8.9530000E+013 -6.0000000E-001 +1.0120000E+004 / +CH2CHO+O2<=>HO2CH2CO +3.6400000E+065 -2.1870000E+001 +1.9020000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: +PLOG / +1.0000000E-002 +3.6400000E+065 -2.1870000E+001 +1.9020000E+004 / +PLOG / +1.0000000E-001 +3.6400000E+058 -1.9000000E+001 +1.9090000E+004 / +PLOG / +1.0000000E+000 +6.6500000E+048 -1.5550000E+001 +1.7460000E+004 / +PLOG / +1.0000000E+001 +4.8000000E+038 -1.2140000E+001 +1.4960000E+004 / +O2CH2CHO<=>HO2CH2CO +8.2700000E+030 -6.6500000E+000 +2.4500000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: +PLOG / +1.0000000E-002 +8.2700000E+030 -6.6500000E+000 +2.4500000E+004 / +PLOG / +1.0000000E-001 +1.7300000E+026 -4.9900000E+000 +2.3760000E+004 / +PLOG / +1.0000000E+000 +9.0300000E+019 -2.9200000E+000 +2.2170000E+004 / +PLOG / +1.0000000E+001 +1.4300000E+016 -1.6700000E+000 +2.1210000E+004 / +O2CH2CHO<=>CH2CO+HO2 +2.0500000E+040 -1.3310000E+001 +5.2150000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: +PLOG / +1.0000000E-002 +2.0500000E+040 -1.3310000E+001 +5.2150000E+004 / +PLOG / +1.0000000E-001 +5.7200000E+045 -1.4000000E+001 +5.2200000E+004 / +PLOG / +1.0000000E+000 +4.1600000E+055 -1.5760000E+001 +5.5080000E+004 / +PLOG / +1.0000000E+001 +1.1200000E+061 -1.6040000E+001 +6.0010000E+004 / +HO2CH2CO=>CO+CH2O+OH +2.3600000E+017 -2.9500000E+000 +8.1000000E+003 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: +PLOG / +1.0000000E-002 +2.3600000E+017 -2.9500000E+000 +8.1000000E+003 / +PLOG / +1.0000000E-001 +2.3800000E+018 -2.9500000E+000 +8.1000000E+003 / +PLOG / +1.0000000E+000 +2.5100000E+019 -2.9500000E+000 +8.1100000E+003 / +PLOG / +1.0000000E+001 +4.1600000E+020 -3.0200000E+000 +8.2400000E+003 / +HO2CH2CO<=>CH2CO+HO2 +1.1200000E+007 -3.7600000E+000 +2.1680000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: +PLOG / +1.0000000E-002 +1.1200000E+007 -3.7600000E+000 +2.1680000E+004 / +PLOG / +1.0000000E-001 +1.1000000E+008 -3.7600000E+000 +2.1680000E+004 / +PLOG / +1.0000000E+000 +9.2000000E+008 -3.7300000E+000 +2.1630000E+004 / +PLOG / +1.0000000E+001 +2.0900000E+009 -3.5500000E+000 +2.1220000E+004 / +!=========================================================================================================== +!\ENDSUBSPECIES: \CH3CO3H +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CH3CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH2CO +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +CH2+CO(+M)<=>CH2CO(+M) +8.1000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +LOW / +2.6900000E+033 -5.1100000E+000 +7.0950000E+003 / !LOW-PRESSURE-LIMIT +TROE / +5.9070000E-001 +2.7500000E+002 +1.2260000E+003 +5.1850000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH2CO+H<=>HCCO+H2 +1.4010000E+015 -1.7100000E-001 +8.7832000E+003 !\AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !\COMMENT: WARNING: SEE COMMENTS IN PREVIOUS VERSION OF MECHANISM +CH2CO+O<=>HCCO+OH +1.0000000E+013 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? +CH2CO+OH<=>HCCO+H2O +1.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +CH2CO+H<=>CH3+CO +7.7040000E+013 -1.7100000E-001 +4.1832000E+003 !\AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !\COMMENT: WARNING: SEE COMMENTS IN PREVIOUS VERSION OF MECHANISM +CH+CH2O<=>H+CH2CO +9.4600000E+013 +0.0000000E+000 -5.1500000E+002 !\AUTHOR: !\REF:REG 2.11 !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNCLEAR +CH2CO+O<=>CH2+CO2 +1.7500000E+012 +0.0000000E+000 +1.3500000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +CH2CO+OH<=>CH2OH+CO +2.0000000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. !\COMMENT: +CH2CO+CH2(S)<=>C2H4+CO +1.6000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT +CH2CO+CH3<=>C2H5+CO +4.7690000E+004 +2.3120000E+000 +9.4680000E+003 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +HCCO+OH=>H2+CO+CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT +HCCO+O=>H+CO+CO +8.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT +!=========================================================================================================== +!\SUBSPECIES: \HCCO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +CH+CO+M<=>HCCO+M +7.5700000E+022 -1.9000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +HCCO+H<=>CH2(S)+CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI !\COMMENT: +HCCO+O2=>OH+CO+CO +1.9100000E+011 -2.0000000E-002 +1.0200000E+003 !\AUTHOR: !\REF:KLIPPENSTEIN 2002 !\COMMENT: WARNING: WHAT IS JOURNAL/ISSUE? +HCCO+O2=>CO2+CO+H +4.7800000E+012 -1.4200000E-001 +1.1500000E+003 !\AUTHOR: !\REF:KLIPPENSTEIN 2002 !\COMMENT: WARNING: WHAT IS JOURNAL/ISSUE? +CH+HCCO<=>CO+C2H2 +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:REG 2.11 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +!=========================================================================================================== +!\ENDSUBSPECIES: \HCCO +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CH2CO +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H5OH +!\MECHCOMMENTS: +!\MECHWARNINGS: KPS, 30/07/2015, LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL/P-DEPENDENT KINETICS +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H5OH<=>C2H4+H2O +3.4100000E+059 -1.4200000E+001 +8.3672600E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: +PLOG / +1.0000000E-003 +3.4100000E+059 -1.4200000E+001 +8.3672600E+004 / +PLOG / +1.0000000E-002 +2.6200000E+057 -1.3300000E+001 +8.5262200E+004 / +PLOG / +1.0000000E-001 +1.6500000E+052 -1.1500000E+001 +8.4745600E+004 / +PLOG / +1.0000000E+000 +5.2300000E+043 -8.9000000E+000 +8.1506700E+004 / +PLOG / +1.0000000E+001 +4.5900000E+032 -5.6000000E+000 +7.6062400E+004 / +PLOG / +1.0000000E+002 +3.8400000E+020 -2.0600000E+000 +6.9465500E+004 / +C2H5OH<=>CH3+CH2OH +1.2000000E+054 -1.2900000E+001 +1.0000570E+005 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: +PLOG / +1.0000000E-003 +1.2000000E+054 -1.2900000E+001 +1.0000570E+005 / +PLOG / +1.0000000E-002 +5.1800000E+059 -1.4000000E+001 +9.9906400E+004 / +PLOG / +1.0000000E-001 +1.6200000E+066 -1.5300000E+001 +1.0539050E+005 / +PLOG / +1.0000000E+000 +5.5500000E+064 -1.4500000E+001 +1.0618300E+005 / +PLOG / +1.0000000E+001 +1.5500000E+058 -1.2300000E+001 +1.0576800E+005 / +PLOG / +1.0000000E+002 +1.7800000E+047 -8.9600000E+000 +1.0105880E+005 / +C2H5OH<=>C2H5+OH +8.1000000E+046 -1.1300000E+001 +1.1105340E+005 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: +PLOG / +1.0000000E-003 +8.1000000E+046 -1.1300000E+001 +1.1105340E+005 / +PLOG / +1.0000000E-002 +1.8600000E+056 -1.3500000E+001 +1.0723840E+005 / +PLOG / +1.0000000E-001 +4.6500000E+063 -1.5000000E+001 +1.0962280E+005 / +PLOG / +1.0000000E+000 +4.4600000E+065 -1.4900000E+001 +1.1234500E+005 / +PLOG / +1.0000000E+001 +2.7900000E+061 -1.3400000E+001 +1.1308020E+005 / +PLOG / +1.0000000E+002 +6.1700000E+051 -1.0300000E+001 +1.0994070E+005 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H5OH+O<=>C2H5O+OH +1.4600000E-003 +4.7300000E+000 +1.7270000E+003 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: +C2H5OH+OH<=>C2H5O+H2O +5.8100000E-003 +4.2800000E+000 -3.5600000E+003 !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor +C2H5OH+H<=>C2H5O+H2 +9.4500000E+002 +3.1400000E+000 +8.7011000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: +C2H5OH+HO2<=>C2H5O+H2O2 +6.4700000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? +C2H5OH+CH3<=>C2H5O+CH4 +2.0350000E+000 +3.5700000E+000 +7.7210000E+003 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: +C2H5OH+CH3O2<=>C2H5O+CH3O2H +3.2360000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT: +C2H5OH+C2H5<=>PC2H4OH+C2H6 +5.0000000E+010 +0.0000000E+000 +1.3400000E+004 !\AUTHOR: !\REF:1/ 2 OF C4H10+C2H5 !\COMMENT: WARNING: POOR ANALOGY? +C2H5OH+O2<=>SC2H4OH+HO2 +1.5000000E+013 +0.0000000E+000 +5.0150000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: +C2H5OH+O<=>SC2H4OH+OH +1.4500000E+005 +2.4700000E+000 +8.7600000E+002 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: +C2H5OH+H<=>SC2H4OH+H2 +8.7900000E+004 +2.6800000E+000 +2.9100000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: +C2H5OH+OH<=>SC2H4OH+H2O +7.5200000E+004 +2.4900000E+000 -1.4741000E+003 !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor +C2H5OH+HO2<=>SC2H4OH+H2O2 +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? +C2H5OH+CH3<=>SC2H4OH+CH4 +1.9930000E+001 +3.3700000E+000 +7.6340000E+003 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: +C2H5OH+CH3O2<=>SC2H4OH+CH3O2H +1.2250000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT: +C2H5OH+C2H5<=>SC2H4OH+C2H6 +5.0000000E+010 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +C2H5OH+O2<=>PC2H4OH+HO2 +2.0000000E+013 +0.0000000E+000 +5.2800000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: +C2H5OH+O<=>PC2H4OH+OH +9.6900000E+002 +3.2300000E+000 +4.6580000E+003 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: +C2H5OH+H<=>PC2H4OH+H2 +5.3100000E+004 +2.8100000E+000 +7.4900000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: +C2H5OH+OH<=>PC2H4OH+H2O +3.7600000E+003 +2.7800000E+000 -1.8102000E+003 !\AUTHOR: !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow re +C2H5OH+HO2<=>PC2H4OH+H2O2 +3.9860000E-002 +4.3000000E+000 +1.5333000E+004 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? +C2H5OH+CH3<=>PC2H4OH+CH4 +3.3000000E+002 +3.3000000E+000 +1.2290000E+004 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: +C2H5OH+CH3O2<=>PC2H4OH+CH3O2H +1.9950000E-002 +4.3000000E+000 +1.5333000E+004 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +SC2H4OH<=>CH3CHO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? +PLOG / +1.0000000E-003 +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 / +PLOG / +1.0000000E-002 +3.2900000E+056 -1.4120000E+001 +4.8129000E+004 / +PLOG / +1.0000000E-001 +8.5800000E+057 -1.4160000E+001 +5.0743000E+004 / +PLOG / +1.0000000E+000 +5.3600000E+055 -1.3150000E+001 +5.1886000E+004 / +PLOG / +1.0000000E+001 +1.6600000E+048 -1.0640000E+001 +5.0297000E+004 / +PLOG / +2.0000000E+001 +8.2600000E+044 -9.5900000E+000 +4.9218000E+004 / +PLOG / +5.0000000E+001 +1.0100000E+040 -8.0600000E+000 +4.7439000E+004 / +PLOG / +1.0000000E+002 +1.1000000E+036 -6.8400000E+000 +4.5899000E+004 / +SC2H4OH<=>C2H3OH+H +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? +PLOG / +1.0000000E-003 +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 / +PLOG / +1.0000000E-002 +1.2100000E+051 -1.2550000E+001 +4.7240000E+004 / +PLOG / +1.0000000E-001 +2.8700000E+054 -1.3150000E+001 +5.0702000E+004 / +PLOG / +1.0000000E+000 +3.7900000E+053 -1.2510000E+001 +5.2560000E+004 / +PLOG / +1.0000000E+001 +6.3300000E+046 -1.0200000E+001 +5.1441000E+004 / +PLOG / +2.0000000E+001 +3.8700000E+043 -9.1700000E+000 +5.0440000E+004 / +PLOG / +5.0000000E+001 +5.0800000E+038 -7.6500000E+000 +4.8713000E+004 / +PLOG / +1.0000000E+002 +5.1200000E+034 -6.4100000E+000 +4.7182000E+004 / +SC2H4OH<=>C2H5O +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? +PLOG / +1.0000000E-003 +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 / +PLOG / +1.0000000E-002 +2.5400000E+049 -1.2370000E+001 +4.6445000E+004 / +PLOG / +1.0000000E-001 +1.6500000E+054 -1.3400000E+001 +5.0330000E+004 / +PLOG / +1.0000000E+000 +1.8100000E+055 -1.3310000E+001 +5.3132000E+004 / +PLOG / +1.0000000E+001 +4.5800000E+049 -1.1320000E+001 +5.2714000E+004 / +PLOG / +2.0000000E+001 +4.1100000E+046 -1.0330000E+001 +5.1834000E+004 / +PLOG / +5.0000000E+001 +6.6800000E+041 -8.8300000E+000 +5.0202000E+004 / +PLOG / +1.0000000E+002 +6.5400000E+037 -7.5800000E+000 +4.8697000E+004 / +SC2H4OH<=>PC2H4OH +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? +PLOG / +1.0000000E-003 +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 / +PLOG / +1.0000000E-002 +3.5600000E+037 -8.8900000E+000 +5.1114000E+004 / +PLOG / +1.0000000E-001 +4.1400000E+039 -9.1900000E+000 +5.1912000E+004 / +PLOG / +1.0000000E+000 +5.8200000E+044 -1.0340000E+001 +5.5296000E+004 / +PLOG / +1.0000000E+001 +4.2600000E+048 -1.1060000E+001 +5.9458000E+004 / +PLOG / +2.0000000E+001 +8.8400000E+047 -1.0740000E+001 +5.9901000E+004 / +PLOG / +5.0000000E+001 +2.2300000E+045 -9.8400000E+000 +5.9604000E+004 / +PLOG / +1.0000000E+002 +1.7000000E+042 -8.8300000E+000 +5.8737000E+004 / +CH3+CH2O<=>C2H5O +3.0000000E+011 +0.0000000E+000 +6.3360000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +CH3CHO+H<=>C2H5O +4.6100000E+007 +1.7100000E+000 +7.0900000E+003 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +C2H5O+O2<=>CH3CHO+HO2 +4.2800000E+010 +0.0000000E+000 +1.0970000E+003 !\AUTHOR: !\REF: HARTMANN ET AL. 1990 !\COMMENT: +O2C2H4OH<=>PC2H4OH+O2 +3.9000000E+016 -1.0000000E+000 +3.0000000E+004 !\AUTHOR: !\REF:BASED ON C3H6OH+O2 REACTION !\COMMENT: +O2C2H4OH=>OH+CH2O+CH2O +1.2500000E+011 +0.0000000E+000 +1.8900000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +SC2H4OH+O2<=>CH3CHO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\COMMENT: +PLOG / +1.0000000E-002 +5.2600000E+017 -1.6370000E+000 +8.3800000E+002 / +PLOG / +1.0000000E-001 +5.2600000E+017 -1.6370000E+000 +8.3800000E+002 / +PLOG / +1.0000000E+000 +5.2800000E+017 -1.6380000E+000 +8.3900000E+002 / +PLOG / +1.0000000E+001 +1.5400000E+018 -1.7710000E+000 +1.1200000E+003 / +PLOG / +1.0000000E+002 +3.7800000E+020 -2.4290000E+000 +3.0900000E+003 / +SC2H4OH+O2<=>C2H3OH+HO2 +5.5120000E+003 +2.4950000E+000 -4.1400000E+002 !\AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\COMMENT: +PLOG / +1.0000000E-002 +5.1200000E+002 +2.4960000E+000 -4.1400000E+002 / +PLOG / +1.0000000E-001 +5.3300000E+002 +2.4900000E+000 -4.0200000E+002 / +PLOG / +1.0000000E+000 +7.6200000E+002 +2.4460000E+000 -2.9600000E+002 / +PLOG / +1.0000000E+001 +8.9200000E+003 +2.1460000E+000 +4.7000000E+002 / +PLOG / +1.0000000E+002 +4.3800000E+005 +1.6990000E+000 +2.3300000E+003 / +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: C2H5OH +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3OCH3 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +CH3OCH3(+M)<=>CH3+CH3O(+M) +2.3300000E+019 -6.6100000E-001 +8.4139000E+004 !\AUTHOR: !\REF:R. SIVARAMAKRISHNAN, ET AL. COMBUSTION AND FLAME, 158 (2011) 61 +LOW / +1.7200000E+059 -1.1400000E+001 +9.3295600E+004 / !LOW-PRESSURE-LIMIT +TROE / +1.0000000E+000 +1.0000000E-030 +8.8000000E+002 / !TROE PARAMETERS + H2 / 3.000 / CO / 2.250 / CO2 / 3.000 / N2 / 1.500 / H2O / 9.000 / CH3OCH3 / 5.000 / CH4 / 3.000 / C2H6 / 4.500 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH3OCH3+OH<=>CH3OCH2+H2O +9.3500000E+005 +2.2900000E+000 -7.8070000E+002 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +CH3OCH3+H<=>CH3OCH2+H2 +7.7210000E+006 +2.0900000E+000 +3.3840000E+003 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE? +CH3OCH3+O<=>CH3OCH2+OH +7.7500000E+008 +1.3600000E+000 +2.2500000E+003 !\AUTHOR: !\REF:CURRAN 08 NIST FIT !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DA +CH3OCH3+HO2<=>CH3OCH2+H2O2 +3.1700000E-003 +4.6400000E+000 +1.0556000E+004 !\AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. !\COMMENT: +CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H +1.2680000E-003 +4.6400000E+000 +1.0556000E+004 !\AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. !\COMMENT: +CH3OCH3+CH3<=>CH3OCH2+CH4 +7.0200000E+000 +3.7800000E+000 +9.6871000E+003 !\AUTHOR: !\REF:R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116 (2012) 7287-7292. !\COMMENT: (A-FACTOR - 3.0) +CH3OCH3+O2<=>CH3OCH2+HO2 +4.1000000E+013 +0.0000000E+000 +4.4910000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +CH3OCH3+CH3O<=>CH3OCH2+CH3OH +6.0200000E+011 +0.0000000E+000 +4.0740000E+003 !\AUTHOR: !\REF:ESTIMATE, S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H +5.0000000E+012 +0.0000000E+000 +1.7690000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO +4.4250000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +CH3OCH3+OCHO<=>CH3OCH2+HOCHO +1.0000000E+013 +0.0000000E+000 +1.7690000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH3OCH2+CH3O<=>CH3OCH3+CH2O +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +CH3OCH2+CH2O<=>CH3OCH3+HCO +5.4900000E+003 +2.8000000E+000 +5.8620000E+003 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO +1.2600000E+012 +0.0000000E+000 +8.4990000E+003 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +CH3OCH2<=>CH3+CH2O +8.0300000E+012 +4.4028400E-001 +2.6490700E+004 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: KPS: RRKM/ME @ CBS-QB3. +PLOG / +1.0000000E-002 +7.4940000E+023 -4.5152000E+000 +2.5236100E+004 / +PLOG / +1.0000000E-001 +6.9210000E+028 -5.7271000E+000 +2.7494900E+004 / +PLOG / +1.0000000E+000 +4.2290000E+029 -5.6103000E+000 +2.8898300E+004 / +PLOG / +1.0000000E+001 +6.6080000E+027 -4.7073000E+000 +2.9735200E+004 / +PLOG / +1.0000000E+002 +2.6590000E+029 -4.9358000E+000 +3.1785500E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +CH3OCH2+O2<=>CH3OCH2O2 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 +PLOG / +1.0000000E-003 +1.1200000E+018 -3.3700000E+000 -4.2940000E+003 / +PLOG / +1.0000000E-002 +1.3300000E+021 -3.9500000E+000 -2.6150000E+003 / +PLOG / +1.0000000E+000 +1.1300000E+028 -5.2400000E+000 +4.0880000E+003 / +PLOG / +2.0000000E+000 +3.9100000E+027 -5.0000000E+000 +4.5120000E+003 / +PLOG / +1.0000000E+001 +2.7500000E+024 -3.8700000E+000 +4.2900000E+003 / +PLOG / +2.0000000E+001 +2.9700000E+022 -3.2300000E+000 +3.7810000E+003 / +PLOG / +5.0000000E+001 +5.1900000E+019 -2.3500000E+000 +2.9080000E+003 / +PLOG / +1.0000000E+002 +5.4300000E+017 -1.7300000E+000 +2.2100000E+003 / +CH3OCH2+O2<=>CH2OCH2O2H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 +PLOG / +1.0000000E-003 +5.0800000E+020 -4.3900000E+000 +4.6900000E+002 / +PLOG / +1.0000000E-002 +5.4700000E+023 -4.9600000E+000 +2.1830000E+003 / +PLOG / +1.0000000E+000 +2.8100000E+028 -5.6300000E+000 +7.8480000E+003 / +PLOG / +2.0000000E+000 +5.1900000E+027 -5.3300000E+000 +8.1440000E+003 / +PLOG / +1.0000000E+001 +9.6700000E+024 -4.3600000E+000 +8.4170000E+003 / +PLOG / +2.0000000E+001 +4.0800000E+023 -3.9000000E+000 +8.4940000E+003 / +PLOG / +5.0000000E+001 +5.0800000E+021 -3.2800000E+000 +8.5850000E+003 / +PLOG / +1.0000000E+002 +1.6200000E+020 -2.8100000E+000 +8.6190000E+003 / +CH3OCH2+O2=>CH2O+CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 +PLOG / +1.0000000E-003 +8.0100000E+021 -3.1800000E+000 +3.0670000E+003 / +PLOG / +1.0000000E-002 +1.7300000E+023 -3.5500000E+000 +4.0500000E+003 / +PLOG / +1.0000000E+000 +2.0400000E+031 -5.7600000E+000 +1.1594000E+004 / +PLOG / +2.0000000E+000 +5.9900000E+031 -5.8700000E+000 +1.2710000E+004 / +PLOG / +1.0000000E+001 +9.3900000E+030 -5.5900000E+000 +1.4517000E+004 / +PLOG / +2.0000000E+001 +1.0900000E+030 -5.3000000E+000 +1.5051000E+004 / +PLOG / +5.0000000E+001 +3.5800000E+028 -4.8800000E+000 +1.5664000E+004 / +PLOG / +1.0000000E+002 +2.4100000E+027 -4.5500000E+000 +1.6107000E+004 / +CH3OCH2O2<=>CH2OCH2O2H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 +PLOG / +1.0000000E-003 +1.9400000E+029 -6.9900000E+000 +2.2446000E+004 / +PLOG / +1.0000000E-002 +4.0700000E+027 -6.1600000E+000 +2.1619000E+004 / +PLOG / +1.0000000E+000 +2.5200000E+025 -4.7600000E+000 +2.2691000E+004 / +PLOG / +2.0000000E+000 +5.9700000E+024 -4.4800000E+000 +2.2868000E+004 / +PLOG / +1.0000000E+001 +4.4400000E+021 -3.3800000E+000 +2.2386000E+004 / +PLOG / +2.0000000E+001 +4.5200000E+019 -2.7400000E+000 +2.1803000E+004 / +PLOG / +5.0000000E+001 +5.7200000E+016 -1.8200000E+000 +2.0829000E+004 / +PLOG / +1.0000000E+002 +3.7000000E+014 -1.1300000E+000 +2.0034000E+004 / +CH3OCH2O2=>CH2O+CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 +PLOG / +1.0000000E-003 +2.0600000E+036 -8.3200000E+000 +3.3415000E+004 / +PLOG / +1.0000000E-002 +2.0700000E+039 -8.8600000E+000 +3.5842000E+004 / +PLOG / +1.0000000E+000 +1.1200000E+040 -8.4200000E+000 +3.9835000E+004 / +PLOG / +2.0000000E+000 +9.7200000E+038 -8.0400000E+000 +3.9923000E+004 / +PLOG / +1.0000000E+001 +6.2800000E+035 -6.9700000E+000 +3.9900000E+004 / +PLOG / +2.0000000E+001 +1.6000000E+034 -6.4600000E+000 +3.9850000E+004 / +PLOG / +5.0000000E+001 +8.3200000E+031 -5.7500000E+000 +3.9719000E+004 / +PLOG / +1.0000000E+002 +1.2200000E+030 -5.2000000E+000 +3.9549000E+004 / +CH2OCH2O2H=>CH2O+CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 +PLOG / +1.0000000E-003 +1.6600000E+023 -4.5300000E+000 +2.2243000E+004 / +PLOG / +1.0000000E-002 +5.3000000E+025 -4.9300000E+000 +2.4158000E+004 / +PLOG / +1.0000000E+000 +7.8100000E+022 -3.5000000E+000 +2.3156000E+004 / +PLOG / +2.0000000E+000 +4.9800000E+022 -3.3500000E+000 +2.3062000E+004 / +PLOG / +1.0000000E+001 +8.4600000E+022 -3.2200000E+000 +2.3559000E+004 / +PLOG / +2.0000000E+001 +9.0900000E+022 -3.1400000E+000 +2.3899000E+004 / +PLOG / +5.0000000E+001 +4.5900000E+022 -2.9400000E+000 +2.4262000E+004 / +PLOG / +1.0000000E+002 +1.4000000E+022 -2.7200000E+000 +2.4407000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \QOOH_O2 \A \N \EA +!___________________________________________________________________________________________________________ +CH2OCH2O2H+O2<=>O2CH2OCH2O2H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 +PLOG / +1.0000000E-003 +9.4200000E+012 -1.6800000E+000 -4.9980000E+003 / +PLOG / +1.0000000E-002 +8.1600000E+016 -2.5000000E+000 -2.7530000E+003 / +PLOG / +1.0000000E+000 +1.0600000E+022 -3.3000000E+000 +3.3890000E+003 / +PLOG / +2.0000000E+000 +3.4800000E+020 -2.7900000E+000 +3.1310000E+003 / +PLOG / +1.0000000E+001 +2.8600000E+016 -1.4800000E+000 +1.8730000E+003 / +PLOG / +2.0000000E+001 +8.5500000E+014 -1.0100000E+000 +1.3120000E+003 / +PLOG / +5.0000000E+001 +2.6800000E+013 -5.4000000E-001 +7.2700000E+002 / +PLOG / +1.0000000E+002 +4.8700000E+012 -3.2000000E-001 +4.2800000E+002 / +CH2OCH2O2H+O2<=>HO2CH2OCHO+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 +PLOG / +1.0000000E-003 +5.9000000E+020 -2.8800000E+000 +3.2340000E+003 / +PLOG / +1.0000000E-002 +2.0600000E+023 -3.5900000E+000 +5.1160000E+003 / +PLOG / +1.0000000E+000 +4.4500000E+029 -5.2900000E+000 +1.2791000E+004 / +PLOG / +2.0000000E+000 +2.4400000E+028 -4.9200000E+000 +1.2891000E+004 / +PLOG / +1.0000000E+001 +9.4200000E+023 -3.6800000E+000 +1.2049000E+004 / +PLOG / +2.0000000E+001 +1.0400000E+022 -3.1600000E+000 +1.1505000E+004 / +PLOG / +5.0000000E+001 +6.9500000E+019 -2.6000000E+000 +1.0861000E+004 / +PLOG / +1.0000000E+002 +3.9600000E+018 -2.3100000E+000 +1.0500000E+004 / +O2CH2OCH2O2H<=>HO2CH2OCHO+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 +PLOG / +1.0000000E-003 +9.0500000E+023 -4.8800000E+000 +1.8805000E+004 / +PLOG / +1.0000000E-002 +6.8400000E+026 -5.3200000E+000 +2.2533000E+004 / +PLOG / +1.0000000E+000 +5.0700000E+016 -1.8100000E+000 +2.1175000E+004 / +PLOG / +2.0000000E+000 +2.6600000E+014 -1.1100000E+000 +2.0310000E+004 / +PLOG / +1.0000000E+001 +1.6900000E+010 +1.8000000E-001 +1.8604000E+004 / +PLOG / +2.0000000E+001 +1.1100000E+009 +5.4000000E-001 +1.8100000E+004 / +PLOG / +5.0000000E+001 +1.0700000E+008 +8.4000000E-001 +1.7661000E+004 / +PLOG / +1.0000000E+002 +3.8600000E+007 +9.8000000E-001 +1.7467000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2_RO2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O +1.5470000E+023 -4.5000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:NIST FIT !\COMMENT: 3 PARAMETER, A-FACTOR/3 +!=========================================================================================================== +!\SUBSPECIES: \CH3OCH2O2H +!=========================================================================================================== +CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO +1.0000000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:!\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: 1/ 2 CH3O2+CH2O<=>CH3O2H+HCO +CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +CH3OCH2O+OH<=>CH3OCH2O2H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \CH3OCH2O2H +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \HO2CH2OCHO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \KHP_UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +HO2CH2OCHO<=>OCH2OCHO+OH +5.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:K.A. SAHETCHIAN, ET AL., SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, 24 (1992) 637-643. +!=========================================================================================================== +!\ENDSUBSPECIES: \HO2CH2OCHO +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \OCH2OCHO +!=========================================================================================================== +CH2O+OCHO<=>OCH2OCHO +1.2500000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +OCH2OCHO<=>HOCH2OCO +1.0000000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +HOCH2OCO<=>CH2OH+CO2 +1.1170000E+017 -1.5260000E+000 +2.0771900E+004 !\AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. +HOCH2OCO<=>HOCH2O+CO +2.9200000E+018 -1.9650000E+000 +1.9619000E+004 !\AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. +!=========================================================================================================== +!\ENDSUBSPECIES: \OCH2OCHO +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \CH3OCH2O +!=========================================================================================================== +CH3O+CH2O<=>CH3OCH2O +1.0000000E+011 +0.0000000E+000 +7.9600000E+003 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: +CH3OCH2O+O2<=>CH3OCHO+HO2 +4.3800000E-019 +9.5000000E+000 -5.5010000E+003 !\AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) !\COMMENT: ANALOGY TO CH3O+O2<=>CH2O+HO2 +CH3OCH2O<=>CH3OCHO+H +3.3000000E+013 +4.0000000E-003 +2.6136300E+004 !\AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). !\COMMENT: ANALOGY TO CH3O DECOMPOSITION HPL. DECREASED BY A FACTOR OF 2 +!=========================================================================================================== +!\ENDSUBSPECIES: \CH3OCH2O +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CH3OCH3 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3OCHO +!\MECHCOMMENTS: +!\MECHWARNINGS: KPS, 30/07/2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +CH3O+HCO<=>CH3OCHO +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: Ultan removed 21/08/15 +CH3O+HCO<=>CH3OH+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. !\COMMENT: Ultan added 21/08/15 +CH3+OCHO<=>CH3OCHO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? +CH2OCHO+H<=>CH3OCHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: +CH3OCO+H<=>CH3OCHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH3OCHO+O2<=>CH3OCO+HO2 +1.0000000E+013 +0.0000000E+000 +4.9700000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED? +CH3OCHO+O2<=>CH2OCHO+HO2 +2.0500000E+013 +0.0000000E+000 +5.2000000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED? +CH3OCHO+OH<=>CH3OCO+H2O +1.5800000E+007 +1.8000000E+000 +9.3400000E+002 !\AUTHOR: !\REF:ANOLOGY TO PROPANE !\COMMENT: WARNING: POOR ANALOGY? +CH3OCHO+OH<=>CH2OCHO+H2O +5.2700000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF:ANOLOGY TO PROPANE !\COMMENT: WARNING: POOR ANALOGY? +CH3OCHO+HO2<=>CH3OCO+H2O2 +4.8200000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H !\COMMENT: WARNING: POOR ANALOGY? +CH3OCHO+HO2<=>CH2OCHO+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H !\COMMENT: WARNING: POOR ANALOGY? +CH3OCHO+O<=>CH3OCO+OH +2.7550000E+005 +2.4500000E+000 +2.8300000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: +CH3OCHO+O<=>CH2OCHO+OH +9.8000000E+005 +2.4300000E+000 +4.7500000E+003 !\AUTHOR: !\REF: FIT TO COHEN/ WESTBERG '86 !\COMMENT: WARNING: IS THIS A DIRECT EXPERIMENT OR ANALOGY? +CH3OCHO+H<=>CH3OCO+H2 +6.5000000E+005 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: +CH3OCHO+H<=>CH2OCHO+H2 +6.6500000E+005 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: +CH3OCHO+CH3<=>CH3OCO+CH4 +7.5500000E-001 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: +CH3OCHO+CH3<=>CH2OCHO+CH4 +4.5200000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: +CH3OCHO+CH3O<=>CH3OCO+CH3OH +5.4800000E+011 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED +CH3OCHO+CH3O<=>CH2OCHO+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED +CH3OCHO+CH3O2<=>CH3OCO+CH3O2H +4.8200000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:ANOLOGY WITH HO2 !\COMMENT: WARNING: IS ANALOGY DATED? +CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:ANOLOGY WITH HO2 !\COMMENT: WARNING: IS ANALOGY DATED? +CH3OCHO+HCO<=>CH3OCO+CH2O +5.4000000E+006 +1.9000000E+000 +1.7010000E+004 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +CH3OCHO+HCO<=>CH2OCHO+CH2O +1.0250000E+005 +2.5000000E+000 +1.8430000E+004 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL \A \N \EA +!___________________________________________________________________________________________________________ +CH3OCO<=>CH2OCHO +1.6290000E+012 -1.8000000E-001 +4.0670000E+004 !\AUTHOR: !\REF: !\COMMENT: +CH3OCO<=>CH3+CO2 +8.6910000E+017 -1.8100000E+000 +1.3656700E+004 !\AUTHOR: !\REF: !\COMMENT: +PLOG / +5.0000000E-002 +9.7200000E+012 -1.3100000E+000 +9.4167000E+003 / +PLOG / +1.0000000E+000 +1.2500000E+016 -1.8300000E+000 +1.1340800E+004 / +PLOG / +1.0000000E+001 +1.0400000E+018 -2.1000000E+000 +1.2826900E+004 / +PLOG / +1.0000000E+002 +8.6900000E+017 -1.8100000E+000 +1.3656700E+004 / +CH3OCO<=>CH3O+CO +8.6910000E+017 -1.8100000E+000 +1.3656700E+004 !\AUTHOR: !\REF: !\COMMENT: +PLOG / +5.0000000E-002 +1.0300000E+003 +1.2900000E+000 +2.5401000E+004 / +PLOG / +1.0000000E+000 +4.0900000E+005 +8.1000000E-001 +2.1969100E+004 / +PLOG / +1.0000000E+001 +9.0200000E+014 -1.7200000E+000 +2.1767500E+004 / +PLOG / +1.0000000E+002 +2.8250000E+022 -3.4400000E+000 +2.3592400E+004 / +CH2O+HCO<=>CH2OCHO +1.5000000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF: !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CH3OCHO +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_KINETICS_MODULE: \C2 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\KINETICS_MODULE: \C3 +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C3H8 +!\MECHCOMMENTS: THE REACTION NC3H7O2+H2<=>NC3H7O2H+H AND RELATED ABSTRACTIONS ARE ILL-DEFINED IN THE REVERSE DIRECTION. WE SHOULD HAVE A RATE RULE FOR ABSTRACTION FROM KHPS DEFINED IN THE OPPOSITE DIRECTION. +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C3H8(+M)<=>CH3+C2H5(+M) +1.2900000E+037 -5.8400000E+000 +9.7380000E+004 !\AUTHOR: !\REF:OEHSCHLAEGER ET AL., PROC COMB INST 30 (2005) 1119-1127 !\COMMENT: +LOW / +5.6400000E+074 -1.5740000E+001 +9.8714000E+004 / !LOW-PRESSURE-LIMIT +TROE / +3.1000000E-001 +5.0000000E+001 +3.0000000E+003 +9.0000000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +NC3H7+H<=>C3H8 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING +IC3H7+H<=>C3H8 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C3H8+IC3H7<=>NC3H7+C3H8 +3.0000000E+010 +0.0000000E+000 +1.2900000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING +C3H8+O2<=>IC3H7+HO2 +2.0000000E+013 +0.0000000E+000 +4.9640000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: +C3H8+H<=>IC3H7+H2 +1.3000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT: +C3H8+O<=>IC3H7+OH +5.4900000E+005 +2.5000000E+000 +3.1400000E+003 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT: +C3H8+OH<=>IC3H7+H2O +4.6700000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 19491954 !\COMMENT: +C3H8+HO2<=>IC3H7+H2O2 +6.3200000E+001 +3.3700000E+000 +1.3720000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: +C3H8+CH3<=>IC3H7+CH4 +6.4000000E+004 +2.1700000E+000 +7.5200000E+003 !\AUTHOR: !\REF:FIT TO NIST DATABASE !\COMMENT: +C3H8+C2H3<=>IC3H7+C2H4 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING +C3H8+C2H5<=>IC3H7+C2H6 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING +C3H8+C3H5-A<=>IC3H7+C3H6 +7.9400000E+011 +0.0000000E+000 +1.6200000E+004 !\AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) !\COMMENT: +C3H8+CH3O<=>IC3H7+CH3OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: +C3H8+CH3O2<=>IC3H7+CH3O2H +1.0190000E+001 +3.5800000E+000 +1.4810000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL +C3H8+C2H5O2<=>IC3H7+C2H5O2H +1.0190000E+001 +3.5800000E+000 +1.4810000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL +C3H8+NC3H7O2<=>IC3H7+NC3H7O2H +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: +C3H8+CH3CO3<=>IC3H7+CH3CO3H +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: +C3H8+O2CHO<=>IC3H7+HO2CHO +1.4750000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C3H8+IC3H7O2<=>IC3H7+IC3H7O2H +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: +C3H8+O2<=>NC3H7+HO2 +6.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: +C3H8+H<=>NC3H7+H2 +3.4900000E+005 +2.6900000E+000 +6.4500000E+003 !\AUTHOR: !\REF:Curran estimate, 15% lower than Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. +C3H8+O<=>NC3H7+OH +3.7100000E+006 +2.4000000E+000 +5.5050000E+003 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT: +C3H8+OH<=>NC3H7+H2O +1.0540000E+010 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 19491954 !\COMMENT: +C3H8+HO2<=>NC3H7+H2O2 +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: +C3H8+CH3<=>NC3H7+CH4 +9.0400000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +C3H8+C2H3<=>NC3H7+C2H4 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING +C3H8+C2H5<=>NC3H7+C2H6 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING +C3H8+C3H5-A<=>NC3H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) !\COMMENT: +C3H8+CH3O<=>NC3H7+CH3OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: +C3H8+CH3O2<=>NC3H7+CH3O2H +1.3860000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL +C3H8+C2H5O2<=>NC3H7+C2H5O2H +1.3860000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL +C3H8+NC3H7O2<=>NC3H7+NC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C3H8+IC3H7O2<=>NC3H7+IC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C3H8+CH3CO3<=>NC3H7+CH3CO3H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C3H8+O2CHO<=>NC3H7+HO2CHO +5.5200000E+004 +2.5500000E+000 +1.6480000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_RECOMBIN \A \N \EA +!___________________________________________________________________________________________________________ +IC3H7+H<=>C2H5+CH3 +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\COMMENT: +IC3H7+OH<=>C3H6+H2O +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +IC3H7+O<=>CH3COCH3+H +4.8180000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +IC3H7+O<=>CH3CHO+CH3 +4.8180000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+RO2 \A \N \EA +!___________________________________________________________________________________________________________ +NC3H7+HO2<=>NC3H7O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE +NC3H7+CH3O2<=>NC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE +IC3H7+HO2<=>IC3H7O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE +IC3H7+CH3O2<=>IC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE +!=========================================================================================================== +!\SUBSPECIES: \NC3H7O +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +C2H5+CH2O<=>NC3H7O +1.0000000E+011 +0.0000000E+000 +3.4960000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: +C2H5CHO+H<=>NC3H7O +4.0000000E+012 +0.0000000E+000 +6.2600000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \NC3H7O +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \IC3H7O +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +CH3+CH3CHO<=>IC3H7O +1.0000000E+011 +0.0000000E+000 +9.2560000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: +CH3COCH3+H<=>IC3H7O +2.0000000E+012 +0.0000000E+000 +7.2700000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +IC3H7O+O2<=>CH3COCH3+HO2 +9.0900000E+009 +0.0000000E+000 +3.9000000E+002 !\AUTHOR: !\REF:BALLA ET AL., CHEM. PHYSICS, 99, 323 (1985) !\COMMENT: WARNING: INCREDIBLY OLD RATE CONSTANT. +!=========================================================================================================== +!\ENDSUBSPECIES: \IC3H7O +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +NC3H7+O2<=>C3H6+HO2 +3.0000000E-019 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF:REF:CURRAN INC. INT J CHEM KINET 38: 250275, 2006 !\COMMENT: +NC3H7+O2<=>NC3H7O2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\COMMENT: !0512 ADD KWZ +PLOG / +1.0000000E-002 +9.2000000E+008 +4.0500000E-001 -4.3986500E+003 / +PLOG / +1.0000000E-001 +1.4500000E+014 -9.8400000E-001 -1.7108000E+003 / +PLOG / +1.0000000E+000 +2.0900000E+013 -4.9900000E-001 -9.3842300E+002 / +PLOG / +1.0000000E+001 +1.1500000E+020 -2.4200000E+000 +2.4512600E+003 / +PLOG / +1.0000000E+002 +2.0700000E+016 -1.3000000E+000 +8.0341900E+002 / +IC3H7+O2<=>IC3H7O2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\COMMENT: !0512 ADD KWZ +PLOG / +1.0000000E-002 +7.3300000E+005 +1.3300000E+000 -6.3456400E+003 / +PLOG / +1.0000000E-001 +2.2400000E+011 -1.0500000E-001 -3.6978700E+003 / +PLOG / +1.0000000E+000 +1.5400000E+018 -2.0200000E+000 -4.9856700E+002 / +PLOG / +1.0000000E+001 +6.7400000E+027 -4.8500000E+000 +3.7798200E+003 / +PLOG / +1.0000000E+002 +1.6700000E+029 -5.1500000E+000 +5.0364500E+003 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +IC3H7O2<=>C3H6+HO2 +1.2240000E+009 +1.2800000E+000 +3.0000000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING: CANNOT TELL WHAT REFERENCE IS +NC3H7O2<=>C3H6+HO2 +6.2400000E+008 +1.2500000E+000 +2.9600000E+004 !\AUTHOR: !\REF: \VLN 2011 !\COMMENT: WARNING: CANNOT TELL WHAT REFERENCE IS +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2_QOOH \A \N \EA +!___________________________________________________________________________________________________________ +NC3H7O2<=>C3H6OOH1-2 +4.0900000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE +NC3H7O2<=>C3H6OOH1-3 +3.5660000E+006 +1.6000000E+000 +2.1000000E+004 !\AUTHOR: !\REF !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE +IC3H7O2<=>C3H6OOH2-1 +2.9170000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \QOOH_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C3H6OOH1-2<=>C3H6O1-2+OH +1.2100000E+009 +1.0500000E+000 +1.1300000E+004 !\AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 !\COMMENT: +C3H6OOH1-3<=>C3H6O1-3+OH +2.6400000E+009 +7.1000000E-001 +1.8500000E+004 !\AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 !\COMMENT: +C3H6OOH1-2<=>C3H6+HO2 +2.3400000E+010 +7.7000000E-001 +1.5300000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: +C3H6OOH1-3=>OH+CH2O+C2H4 +2.8900000E+009 +1.3000000E+000 +2.6700000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: +C3H6OOH2-1<=>C2H3OOH+CH3 +8.5600000E+010 +8.5000000E-001 +3.0700000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: +C3H6OOH1-2=>C2H4+CH2O+OH +1.3100000E+033 -7.0100000E+000 +4.8120000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \QOOH_O2_O2QOOH \A \N \EA +!___________________________________________________________________________________________________________ +C3H6OOH1-2+O2<=>C3H6OOH1-2O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT: +C3H6OOH1-3+O2<=>C3H6OOH1-3O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT: +C3H6OOH2-1+O2<=>C3H6OOH2-1O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \O2QOOH_ISOMERISATION \A \N \EA +!___________________________________________________________________________________________________________ +C3H6OOH1-2O2<=>C3H51-2,3OOH +2.9170000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT: +C3H6OOH1-3O2<=>C3H52-1,3OOH +4.0090000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT: +C3H6OOH2-1O2<=>C3H51-2,3OOH +3.5660000E+006 +1.6000000E+000 +2.1000000E+004 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT: +C3H51-2,3OOH<=>AC3H5OOH+HO2 +2.5600000E+013 -4.9000000E-001 +1.7770000E+004 !\AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. SINEAD, MOD 0509 KWZ !\COMMENT: +C3H52-1,3OOH<=>AC3H5OOH+HO2 +1.1500000E+014 -6.3000000E-001 +1.7250000E+004 !\AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. SINEAD, MOD 0509 KWZ !\COMMENT: +C3H51-2,3OOH<=>C3H5O1-2OOH-3+OH +4.4500000E+009 +8.6000000E-001 +1.0800000E+004 !\AUTHOR: !\REF: !\COMMENT: +C3H51-2,3OOH<=>C3H5O1-3OOH-2+OH +2.6400000E+009 +7.1000000E-001 +1.8500000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. +C3H52-1,3OOH<=>C3H5O1-2OOH-3+OH +1.2100000E+009 +1.0500000E+000 +1.1300000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. +C3H5O1-2OOH-3=>CH2CHO+CH2O+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. +C3H5O1-3OOH-2=>CH2CHO+CH2O+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \O2QOOH_KHP \A \N \EA +!___________________________________________________________________________________________________________ +C3H6OOH1-2O2<=>C3KET12+OH +6.0000000E+011 +0.0000000E+000 +2.6400000E+004 !\AUTHOR: !\REF:Sharma 080415A !\COMMENT: +C3H6OOH1-3O2<=>C3KET13+OH +7.5000000E+010 +0.0000000E+000 +2.1400000E+004 !\AUTHOR: !\REF:Sharma 080415A !\COMMENT: +C3H6OOH2-1O2<=>C3KET21+OH +3.0000000E+011 +0.0000000E+000 +2.3850000E+004 !\AUTHOR: !\REF:Sharma 080415A !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \KHP_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +C3KET12=>CH3CHO+HCO+OH +9.5000000E+015 +0.0000000E+000 +4.2540000E+004 !\AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +C3KET13=>CH2O+CH2CHO+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: +C3KET21=>CH2O+CH3CO+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: +C3KET21=>OH+CH2O+CO+CH3 +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: +C2H3OOH<=>CH2CHO+OH +8.4000000E+014 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING +C2H3OOH=>CH2CO+H+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!ANALOGY TO IC4H7OOH DECOMPOSITION +C3KET21<=>CH3COCH2O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / +PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / +PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / +PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / +PLOG / +1.0000000E+002 +1.2800000E+027 -3.6100000E+000 +4.6333100E+004 / +!=========================================================================================================== +!\SUBSPECIES: \NC3H7O2H +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +NC3H7O2H<=>NC3H7O+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +NC3H7O2+H2<=>NC3H7O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +NC3H7O2+HO2<=>NC3H7O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +NC3H7O2+CH2O<=>NC3H7O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: +NC3H7O2+CH4<=>NC3H7O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: +NC3H7O2+CH3OH<=>NC3H7O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: +NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +NC3H7O2+C2H4<=>NC3H7O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: +NC3H7O2+C2H6<=>NC3H7O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +NC3H7O2+C2H3CHO<=>NC3H7O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +NC3H7O2+C2H5CHO<=>NC3H7O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \NC3H7O2H +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +NC3H7O2+NC3H7O2=>NC3H7O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+CH3CO3=>NC3H7O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+C2H5O2=>NC3H7O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+CH3<=>NC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+C2H5<=>NC3H7O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+IC3H7<=>NC3H7O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+NC3H7<=>NC3H7O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+C3H5-A<=>NC3H7O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+CH3O2=>NC3H7O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \IC3H7O2H +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +IC3H7O+OH<=>IC3H7O2H +1.0000000E+015 -8.0000000E-001 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: HOW DOES REVERSE DECOMPOSITION RATE CONSTANT COMPARE WITH CH3O+OH? ARE THERMODYNAMICS SENSIBLE? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +IC3H7O2+H2<=>IC3H7O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: +IC3H7O2+HO2<=>IC3H7O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +IC3H7O2+CH2O<=>IC3H7O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: +IC3H7O2+CH4<=>IC3H7O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: +IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +IC3H7O2+C2H4<=>IC3H7O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: +IC3H7O2+CH3OH<=>IC3H7O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: +IC3H7O2+C2H6<=>IC3H7O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC3H7O2+C2H3CHO<=>IC3H7O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +IC3H7O2+C2H5CHO<=>IC3H7O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+CH3CO3=>IC3H7O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+C2H5O2=>IC3H7O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+NC3H7O2=>IC3H7O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+CH3<=>IC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+C2H5<=>IC3H7O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+IC3H7<=>IC3H7O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+NC3H7<=>IC3H7O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+C3H5-A<=>IC3H7O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \IC3H7O2H +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: C3H6O1-2/C3H6O1-3 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C3H6O1-2<=>C2H4+CH2O +6.0000000E+014 +0.0000000E+000 +6.0000000E+004 !\AUTHOR: !\REF:!\FLOWERS, M. C., J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) !\COMMENT: WARNING: REACTION IN WRONG CLASS +C3H6O1-2+OH=>CH2O+C2H3+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: WARNING: WHAT ARE SOURCES OF RATE CONSTANTS? +C3H6O1-2+H=>CH2O+C2H3+H2 +2.6300000E+007 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C3H6O1-2+O=>CH2O+C2H3+OH +8.4300000E+013 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C3H6O1-2+HO2=>CH2O+C2H3+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C3H6O1-2+CH3O2=>CH2O+C2H3+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C3H6O1-2+CH3=>CH2O+C2H3+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C3H6O1-3<=>C2H4+CH2O +6.0000000E+014 +0.0000000E+000 +6.0000000E+004 !\AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: WARNING: REACTION IN WRONG CLASS +C3H6O1-3+OH=>CH2O+C2H3+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT ARE SOURCES OF RATE CONSTANTS? +C3H6O1-3+O=>CH2O+C2H3+OH +8.4300000E+013 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +C3H6O1-3+H=>CH2O+C2H3+H2 +2.6300000E+007 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +C3H6O1-3+CH3O2=>CH2O+C2H3+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +C3H6O1-3+HO2=>CH2O+C2H3+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +C3H6O1-3+CH3=>CH2O+C2H3+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: C3H8 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C3H6 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+CH3(+M)<=>C3H6(+M) +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. 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!\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? +PLOG / +1.0000000E-002 +3.3100000E+016 -6.9000000E-001 +5.2000000E+003 / +PLOG / +1.0000000E-001 +9.0400000E+016 -8.1000000E-001 +4.8000000E+003 / +PLOG / +1.0000000E+000 +2.0100000E+024 -2.8600000E+000 +1.0900000E+004 / +PLOG / +1.0000000E+001 +2.7500000E+026 -3.3100000E+000 +1.5800000E+004 / +PLOG / +1.0000000E+002 +3.1500000E+032 -4.8300000E+000 +2.6000000E+004 / +DUP +C3H5-T+H<=>C2H3+CH3 +8.0400000E+013 -1.4000000E-001 +1.1500000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? +PLOG / +1.0000000E-002 +8.0400000E+013 -1.4000000E-001 +1.1500000E+003 / +PLOG / +1.0000000E-001 +7.1700000E+010 +6.7000000E-001 +6.7380000E+002 / +PLOG / +1.0000000E+000 +9.9700000E+008 +1.3600000E+000 +1.5964000E+003 / +PLOG / +1.0000000E+001 +7.4100000E+007 +1.5700000E+000 +2.1088000E+003 / +PLOG / +1.0000000E+002 +2.7000000E+012 +3.2000000E-001 +6.7918000E+003 / +DUP +C3H6<=>C3H5-S+H +7.7100000E+069 -1.6090000E+001 +1.4000000E+005 !\AUTHOR: !\REF: !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C3H6+H<=>C3H5-A+H2 +3.6440000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? +C3H6+O2<=>C3H5-A+HO2 +5.9600000E+019 -1.6700000E+000 +4.6192100E+004 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: +C3H6+O<=>C3H5-A+OH +5.2400000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS CAVALOTTI RELEASED UPDATED RATE CONSTANTS FOR THIS? +C3H6+OH<=>C3H5-A+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF: WARNING: NO REFERENCE !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION? +C3H6+HO2<=>C3H5-A+H2O2 +3.0700000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? +C3H6+CH3<=>C3H5-A+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +C3H6+CH3O<=>C3H5-A+CH3OH +8.4000000E+010 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: BILL !\COMMENT: !\REF: REDUCED EA BY DIFFERENCE BETWEEN BD FOR SECONDARY ALKYL AND PRIMARY ALL +C3H6+CH3O2<=>C3H5-A+CH3O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM +C3H6+C2H5<=>C3H5-A+C2H6 +1.0000000E+011 +0.0000000E+000 +9.8000000E+003 !\AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: +C3H6+C2H5O2<=>C3H5-A+C2H5O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: +C3H6+CH3CO3<=>C3H5-A+CH3CO3H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM +C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM +C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM +C3H6+H<=>C3H5-T+H2 +1.4980000E+002 +3.3810000E+000 +8.9095000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? +C3H6+O<=>C3H5-T+OH +6.0300000E+010 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: +C3H6+OH<=>C3H5-T+H2O +1.8000000E+006 +1.9790000E+000 +2.2352000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION? +C3H6+HO2<=>C3H5-T+H2O2 +1.5600000E+004 +2.8200000E+000 +2.4427900E+004 !\AUTHOR: !\REF: C3 NUIG CALCULATION J.M !\COMMENT: WARNING: RESULTS ARE NOW PUBLISHED, UPDATED REFERENCE +C3H6+O2<=>C3H5-T+HO2 +1.0000000E+013 +0.0000000E+000 +5.8770000E+004 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: WARNING: HOW WAS THIS ESTIMATED? +C3H6+CH3<=>C3H5-T+CH4 +8.4000000E-001 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +C3H6+H<=>C3H5-S+H2 +5.1010000E+002 +3.2340000E+000 +1.2357000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? +DUP +C3H6+H<=>C3H5-S+H2 +3.9690000E+002 +3.2520000E+000 +1.2007000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? +DUP +C3H6+O2<=>C3H5-S+HO2 +2.0000000E+013 +0.0000000E+000 +6.2270000E+004 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: +C3H6+O<=>C3H5-S+OH +1.2000000E+011 +7.0000000E-001 +8.9591000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: +C3H6+OH<=>C3H5-S+H2O +1.8600000E+005 +2.3690000E+000 +2.5020000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION? +C3H6+HO2<=>C3H5-S+H2O2 +9.5700000E+002 +3.0590000E+000 +2.0798600E+004 !\AUTHOR: !\REF: C3 NUIG CALCULATION J.M !\COMMENT: WARNING: RESULTS ARE NOW PUBLISHED, UPDATED REFERENCE +C3H6+CH3<=>C3H5-S+CH4 +1.3480000E+000 +3.5000000E+000 +1.2850000E+004 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\O \A \N \EA +!___________________________________________________________________________________________________________ +C3H6+O<=>C2H5+HCO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE. +C3H6+O=>CH2CO+CH3+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE. +C3H6+O=>CH3CHCO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE. +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +C3H6+H<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? +PLOG / +1.3000000E-003 +7.9900000E+081 -2.3161000E+001 +2.2239000E+004 / +PLOG / +4.0000000E-002 +4.2400000E+068 -1.8427000E+001 +1.9665000E+004 / +PLOG / +1.0000000E+000 +1.0400000E+049 -1.1500000E+001 +1.5359000E+004 / +PLOG / +1.0000000E+001 +6.2000000E+041 -8.8920000E+000 +1.4637000E+004 / +PLOG / +1.0000000E+002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +!PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ +DUP +C3H6+H<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? +PLOG / +1.3000000E-003 +1.8500000E+026 -5.8300000E+000 +3.8658000E+003 / +PLOG / +4.0000000E-002 +2.8200000E+030 -6.4900000E+000 +5.4708000E+003 / +PLOG / +1.0000000E+000 +3.7800000E+028 -5.5700000E+000 +5.6251000E+003 / +PLOG / +1.0000000E+001 +1.4600000E+025 -4.2800000E+000 +5.2478000E+003 / +PLOG / +1.0000000E+002 +4.2200000E+027 -4.3900000E+000 +9.3458000E+003 / +!PLOG/ 100.0000 7.240E+026 -4.210 6825.0/ +DUP +C3H6+H<=>C2H4+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? +PLOG / +1.3000000E-003 +1.5400000E+009 +1.3500000E+000 +2.5420000E+003 / +PLOG / +4.0000000E-002 +7.8800000E+010 +8.7000000E-001 +3.5996000E+003 / +PLOG / +1.0000000E+000 +2.6700000E+012 +4.7000000E-001 +5.4311000E+003 / +PLOG / +1.0000000E+001 +9.2500000E+022 -2.6000000E+000 +1.2898000E+004 / +PLOG / +1.0000000E+002 +1.3200000E+023 -2.4200000E+000 +1.6500000E+004 / +DUP +C3H6+H<=>C2H4+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? +PLOG / +1.3000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +4.0000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +1.0000000E+000 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +1.0000000E+001 +1.2400000E+005 +2.5200000E+000 +3.6791000E+003 / +PLOG / +1.0000000E+002 +2.5100000E+003 +2.9100000E+000 +3.9809000E+003 / +DUP +C3H6+H<=>IC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? +PLOG / +1.3000000E-003 +1.3500000E+044 -1.0680000E+001 +8.1964000E+003 / +PLOG / +4.0000000E-002 +2.1100000E+057 -1.4230000E+001 +1.5147000E+004 / +PLOG / +1.0000000E+000 +3.2600000E+061 -1.4940000E+001 +2.0161000E+004 / +PLOG / +1.0000000E+001 +5.3000000E+056 -1.3120000E+001 +2.0667000E+004 / +PLOG / +1.0000000E+002 +1.1100000E+050 -1.0800000E+001 +2.0202000E+004 / +DUP +C3H6+H<=>IC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? +PLOG / +1.3000000E-003 +2.1700000E+130 -3.2580000E+001 +1.3614000E+005 / +PLOG / +4.0000000E-002 +2.2500000E+029 -5.8400000E+000 +4.2419000E+003 / +PLOG / +1.0000000E+000 +1.0600000E+030 -5.6300000E+000 +5.6134000E+003 / +PLOG / +1.0000000E+001 +6.1100000E+026 -4.4400000E+000 +5.1823000E+003 / +PLOG / +1.0000000E+002 +2.7300000E+023 -3.2600000E+000 +4.5970000E+003 / +DUP +C2H4+CH3<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? +PLOG / +1.3000000E-003 +8.6700000E+048 -1.2540000E+001 +1.8206000E+004 / +PLOG / +4.0000000E-002 +1.0600000E+049 -1.2040000E+001 +2.0001000E+004 / +PLOG / +1.0000000E+000 +7.6700000E+047 -1.1170000E+001 +2.2366000E+004 / +PLOG / +1.0000000E+001 +1.8100000E+045 -1.0030000E+001 +2.3769000E+004 / +PLOG / +1.0000000E+002 +2.0400000E+040 -8.2500000E+000 +2.4214000E+004 / +DUP +C2H4+CH3<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? +PLOG / +1.3000000E-003 +1.1200000E+043 -1.1300000E+001 +1.3080000E+004 / +PLOG / +4.0000000E-002 +7.2800000E+039 -9.8800000E+000 +1.3164000E+004 / +PLOG / +1.0000000E+000 +2.6000000E+033 -7.4600000E+000 +1.2416000E+004 / +PLOG / +1.0000000E+001 +3.8500000E+027 -5.3800000E+000 +1.1455000E+004 / +PLOG / +1.0000000E+002 +1.6600000E+021 -3.1700000E+000 +1.0241000E+004 / +DUP +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA +!___________________________________________________________________________________________________________ +C3H6+HO2<=>C3H6OOH2-1 +4.8500000E-021 +2.6500000E+000 +1.1201000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp +PLOG / +1.3000000E-002 +1.3100000E+013 -1.8400000E+000 +8.5610000E+003 / +PLOG / +9.8690000E-001 +5.9300000E+017 -2.6100000E+000 +1.1533000E+004 / +PLOG / +9.8700000E+000 +8.3400000E+024 -4.4000000E+000 +1.6440000E+004 / +PLOG / +9.8690000E+001 +3.7500000E+023 -3.6800000E+000 +1.7965000E+004 / +C3H6+HO2<=>C3H6O1-2+OH +1.1300000E+019 -1.6800000E+000 +2.3587000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp +PLOG / +1.3000000E-002 +3.7300000E+003 +2.6400000E+000 +1.1173000E+004 / +PLOG / +9.8690000E-001 +1.7800000E+012 +1.1000000E-001 +1.6137000E+004 / +PLOG / +9.8700000E+000 +3.9000000E+017 -1.4000000E+000 +2.0077000E+004 / +PLOG / +9.8690000E+001 +1.1300000E+019 -1.6800000E+000 +2.3587000E+004 / +C3H6+HO2<=>IC3H7+O2 +8.8700000E+022 -3.0900000E+000 +2.6586000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp +PLOG / +1.3000000E-002 +1.0200000E+007 +1.1600000E+000 +1.0273000E+004 / +PLOG / +9.8690000E-001 +1.3100000E+020 -2.5800000E+000 +1.9078000E+004 / +PLOG / +9.8700000E+000 +4.1400000E+028 -4.9200000E+000 +2.6212000E+004 / +PLOG / +9.8690000E+001 +8.8700000E+022 -3.0900000E+000 +2.6586000E+004 / +C3H6OOH2-1<=>C3H6O1-2+OH +6.9100000E+007 +1.3700000E+000 +1.3373000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp +PLOG / +1.3000000E-002 +2.6600000E+035 -8.3600000E+000 +1.8056000E+004 / +PLOG / +9.8690000E-001 +1.9600000E+035 -7.6600000E+000 +2.0595000E+004 / +PLOG / +9.8700000E+000 +2.2400000E+033 -6.7500000E+000 +2.1619000E+004 / +PLOG / +9.8690000E+001 +8.4800000E+026 -4.5800000E+000 +2.0278000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +!! WARNING: PART OF PROPYNE/ALLENE+H PES SO HAS BEEN LOCATED THERE TO KEEP RATE CONSTANTS TOGETHER +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-A+H<=>C3H4-A+H2 +1.2320000E+003 +3.0350000E+000 +2.5820000E+003 !\AUTHOR: !\REF:KLIPPENSTEIN & HARDING 2007 !\COMMENT: +C3H5-A+OH<=>C3H4-A+H2O +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT: +C3H5-A+CH3<=>C3H4-A+CH4 +3.0000000E+012 -3.2000000E-001 -1.3100000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-A+C2H5<=>C3H4-A+C2H6 +4.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H5-A+C2H3<=>C3H4-A+C2H4 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-A+C3H4-A<=>C3H5-A+C3H3 +5.0000000E+014 +0.0000000E+000 +6.4746700E+004 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT: +C3H5-S+H<=>C3H4-A+H2 +3.3330000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H5-S+CH3<=>C3H4-A+CH4 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H5-S+H<=>C3H4-P+H2 +3.3400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-S+CH3<=>C3H4-P+CH4 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-T+H<=>C3H4-P+H2 +3.3400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-T+CH3<=>C3H4-P+CH4 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_RECOMB \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-A+C3H5-A<=>C3H4-A+C3H6 +9.5500000E+040 -9.3000000E+000 +1.2470000E+004 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\COMMENT: +PLOG / +1.0000000E+000 +4.7700000E+040 -9.3000000E+000 +1.2470000E+004 / +PLOG / +4.0000000E+000 +3.9700000E+032 -6.8000000E+000 +9.1800000E+003 / +PLOG / +1.0000000E+001 +1.4600000E+028 -5.5000000E+000 +7.4100000E+003 / +C3H5-A+C2H5<=>C2H4+C3H6 +4.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H5-A+HCO<=>C3H6+CO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-S+HCO<=>C3H6+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-T+HCO<=>C3H6+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-S+O<=>C2H4+HCO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-S+OH=>C2H4+HCO+H +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-S+HO2=>C2H4+HCO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-T+O<=>CH3+CH2CO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-T+OH=>CH3+CH2CO+H +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-T+HO2=>CH3+CH2CO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-A+O<=>C2H3CHO+H +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+OH \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-A+OH=>C2H3CHO+H+H +5.3000000E+037 -6.7100000E+000 +2.9306000E+004 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT: +PLOG / +1.0000000E-001 +5.3000000E+037 -6.7100000E+000 +2.9306000E+004 / +PLOG / +1.0000000E+000 +4.2000000E+032 -5.1600000E+000 +3.0126000E+004 / +PLOG / +1.0000000E+001 +1.6000000E+020 -1.5600000E+000 +2.6330000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-A+O2<=>C3H4-A+HO2 +4.9900000E+015 -1.4000000E+000 +2.2428000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20, +PLOG / +1.0000000E+000 +4.9900000E+015 -1.4000000E+000 +2.2428000E+004 / +PLOG / +1.0000000E+001 +2.1800000E+021 -2.8500000E+000 +3.0755000E+004 / +C3H5-A+O2<=>CH3CO+CH2O +1.1900000E+015 -1.0100000E+000 +2.0128000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20, +PLOG / +1.0000000E+000 +1.1900000E+015 -1.0100000E+000 +2.0128000E+004 / +PLOG / +1.0000000E+001 +7.1400000E+015 -1.2100000E+000 +2.1046000E+004 / +C3H5-A+O2<=>C2H3CHO+OH +1.8200000E+013 -4.1000000E-001 +2.2859000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20, +PLOG / +1.0000000E+000 +1.8200000E+013 -4.1000000E-001 +2.2859000E+004 / +PLOG / +1.0000000E+001 +2.4700000E+013 -4.5000000E-001 +2.3017000E+004 / +C3H5-S+O2<=>CH3CHO+HCO +3.1000000E+031 -5.9440000E+000 +5.7484000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: +C3H5-S+O2<=>CH3CHCHO+O +5.3800000E+018 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: +C3H5-S+O2<=>C2H3CHO+OH +2.7000000E+019 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: +C3H5-T+O2<=>CH3COCH2+O +9.8600000E+025 -3.7510000E+000 +1.1255400E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-T+O2<=>CH3CO+CH2O +2.5500000E+020 -2.6080000E+000 +1.5657000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H5-T+O2<=>C3H4-A+HO2 +3.5900000E+010 -2.7000000E-001 -4.1360000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-A+HO2<=>C3H5O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / +PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / +PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / +PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / +PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / +C3H5-A+HO2<=>AC3H5OOH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / +PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / +PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / +PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / +PLOG / +1.0000000E+002 +1.4400000E+032 -6.0100000E+000 +6.0536000E+003 / +C3H5-A+HO2<=>C2H3CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-002 +1.0900000E+000 +3.0100000E+000 -3.4211000E+003 / +PLOG / +1.0000000E-001 +6.3500000E+001 +2.5000000E+000 -2.3414000E+003 / +PLOG / +1.0000000E+000 +6.0500000E+005 +1.3900000E+000 +5.9510000E+002 / +PLOG / +1.0000000E+001 +3.1000000E+005 +1.5900000E+000 +2.6776000E+003 / +PLOG / +1.0000000E+002 +5.0700000E-005 +4.5900000E+000 +9.2750000E+002 / +AC3H5OOH<=>C2H3CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-002 +1.9900000E+050 -1.2700000E+001 +5.3531900E+004 / +PLOG / +1.0000000E-001 +4.7200000E+047 -1.1500000E+001 +5.4360900E+004 / +PLOG / +1.0000000E+000 +1.5000000E+040 -8.8400000E+000 +5.3179200E+004 / +PLOG / +1.0000000E+001 +2.5400000E+028 -5.0000000E+000 +4.9919400E+004 / +PLOG / +1.0000000E+002 +1.4800000E+016 -1.1200000E+000 +4.5949300E+004 / +AC3H5OOH<=>C3H5O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / +PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / +PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / +PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / +PLOG / +1.0000000E+002 +1.2800000E+027 -3.6100000E+000 +4.6333100E+004 / +C3H5O<=>C2H3+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +7.2600000E+006 +1.8200000E-001 +1.7815500E+004 / +PLOG / +1.0000000E-002 +6.9700000E+016 -2.5000000E+000 +2.0878700E+004 / +PLOG / +1.0000000E-001 +6.6400000E+023 -4.2300000E+000 +2.3565000E+004 / +PLOG / +1.0000000E+000 +1.0700000E+026 -4.5600000E+000 +2.4622900E+004 / +PLOG / +1.0000000E+001 +6.5000000E+029 -5.3700000E+000 +2.6645000E+004 / +PLOG / +1.0000000E+002 +4.6300000E+031 -5.5900000E+000 +2.8915300E+004 / +PLOG / +1.0000000E+003 +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 / +C3H5O<=>CH2CHOCH2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +3.1700000E+020 -4.1500000E+000 +1.2121300E+004 / +PLOG / +1.0000000E-002 +4.7900000E+024 -5.0300000E+000 +1.4606100E+004 / +PLOG / +1.0000000E-001 +1.9000000E+026 -5.1600000E+000 +1.6124400E+004 / +PLOG / +1.0000000E+000 +1.5100000E+028 -5.4000000E+000 +1.8165400E+004 / +PLOG / +1.0000000E+001 +2.4200000E+028 -5.1700000E+000 +1.9691200E+004 / +PLOG / +1.0000000E+002 +5.5700000E+024 -3.8600000E+000 +1.9395200E+004 / +PLOG / +1.0000000E+003 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 / +C3H5O<=>CH2CH2CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +5.2500000E-049 +1.5500000E+001 -1.5639900E+004 / +PLOG / +1.0000000E-002 +1.4600000E-088 +2.7600000E+001 -3.5995000E+004 / +PLOG / +1.0000000E-001 +4.4400000E-022 +8.3800000E+000 -3.8190000E+003 / +PLOG / +1.0000000E+000 +6.2300000E+012 -1.4400000E+000 +1.0829200E+004 / +PLOG / +1.0000000E+001 +3.4800000E+042 -9.9100000E+000 +2.5297900E+004 / +PLOG / +1.0000000E+002 +1.8800000E+038 -8.1600000E+000 +2.5974500E+004 / +PLOG / +1.0000000E+003 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 / +C3H5O<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +3.0000000E+015 -2.3100000E+000 +1.4667900E+004 / +PLOG / +1.0000000E-002 +1.5000000E+022 -3.9600000E+000 +1.8283000E+004 / +PLOG / +1.0000000E-001 +1.9500000E+023 -3.9900000E+000 +1.9143300E+004 / +PLOG / +1.0000000E+000 +1.1500000E+025 -4.2400000E+000 +2.0311200E+004 / +PLOG / +1.0000000E+001 +1.7600000E+028 -4.8900000E+000 +2.2765200E+004 / +PLOG / +1.0000000E+002 +1.4100000E+027 -4.2800000E+000 +2.3770600E+004 / +PLOG / +1.0000000E+003 +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 / +C3H5O<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +6.6200000E+016 -2.8400000E+000 +1.3197000E+004 / +PLOG / +1.0000000E-002 +1.2600000E+020 -3.5300000E+000 +1.5469200E+004 / +PLOG / +1.0000000E-001 +2.1300000E+021 -3.6400000E+000 +1.6584500E+004 / +PLOG / +1.0000000E+000 +1.0700000E+024 -4.1600000E+000 +1.8985000E+004 / +PLOG / +1.0000000E+001 +8.4200000E+025 -4.4000000E+000 +2.2382600E+004 / +PLOG / +1.0000000E+002 +1.8600000E+021 -2.7300000E+000 +2.3658800E+004 / +PLOG / +1.0000000E+003 +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 / +CH2CHOCH2<=>C2H3+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +3.3000000E+009 -6.3800000E-001 +1.9747800E+004 / +PLOG / +1.0000000E-002 +3.3600000E+021 -3.9000000E+000 +2.3945200E+004 / +PLOG / +1.0000000E-001 +2.9100000E+029 -5.9000000E+000 +2.7249700E+004 / +PLOG / +1.0000000E+000 +1.8300000E+034 -6.9400000E+000 +3.0690400E+004 / +PLOG / +1.0000000E+001 +9.7200000E+033 -6.5000000E+000 +3.3002500E+004 / +PLOG / +1.0000000E+002 +2.6800000E+027 -4.2600000E+000 +3.3305600E+004 / +PLOG / +1.0000000E+003 +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 / +CH2CHOCH2<=>CH2CH2CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +8.0100000E-092 +2.7800000E+001 -3.7321200E+004 / +PLOG / +1.0000000E-002 +7.7800000E-011 +3.7000000E+000 -2.7669000E+003 / +PLOG / +1.0000000E-001 +5.1100000E+015 -2.7600000E+000 +1.5937600E+004 / +PLOG / +1.0000000E+000 +4.4800000E+025 -5.2000000E+000 +2.1532200E+004 / +PLOG / +1.0000000E+001 +3.9700000E+034 -7.4100000E+000 +2.8116900E+004 / +PLOG / +1.0000000E+002 +5.6200000E+022 -3.5600000E+000 +2.5806700E+004 / +PLOG / +1.0000000E+003 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 / +CH2CHOCH2<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +4.9300000E+024 -5.0500000E+000 +2.0108400E+004 / +PLOG / +1.0000000E-002 +2.1400000E+028 -5.8000000E+000 +2.2219400E+004 / +PLOG / +1.0000000E-001 +1.9300000E+032 -6.6400000E+000 +2.5108200E+004 / +PLOG / +1.0000000E+000 +8.6000000E+034 -7.1100000E+000 +2.8209100E+004 / +PLOG / +1.0000000E+001 +2.1700000E+034 -6.6400000E+000 +3.0647600E+004 / +PLOG / +1.0000000E+002 +4.1700000E+028 -4.7100000E+000 +3.1231900E+004 / +PLOG / +1.0000000E+003 +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 / +CH2CHOCH2<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +8.2300000E+026 -5.8400000E+000 +1.9356900E+004 / +PLOG / +1.0000000E-002 +1.3200000E+029 -6.2100000E+000 +2.1293600E+004 / +PLOG / +1.0000000E-001 +3.4700000E+032 -6.9600000E+000 +2.4197300E+004 / +PLOG / +1.0000000E+000 +1.4400000E+036 -7.7600000E+000 +2.8007800E+004 / +PLOG / +1.0000000E+001 +9.7200000E+037 -8.0200000E+000 +3.2394600E+004 / +PLOG / +1.0000000E+002 +2.4300000E+031 -5.8100000E+000 +3.4295800E+004 / +PLOG / +1.0000000E+003 +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 / +CH2CH2CHO<=>C2H3+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +6.8900000E-069 +2.1500000E+001 +2.6380000E+003 / +PLOG / +1.0000000E-002 +5.3400000E-033 +1.1100000E+001 +1.6749100E+004 / +PLOG / +1.0000000E-001 +6.1100000E+026 -6.0100000E+000 +4.4116700E+004 / +PLOG / +1.0000000E+000 +8.0400000E+035 -8.3100000E+000 +4.6919700E+004 / +PLOG / +1.0000000E+001 +5.5200000E+040 -9.1900000E+000 +5.0508700E+004 / +PLOG / +1.0000000E+002 +5.8500000E+035 -7.1800000E+000 +5.2038400E+004 / +PLOG / +1.0000000E+003 +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 / +CH2CH2CHO<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +1.6100000E+010 -1.2400000E+000 +3.2371300E+004 / +PLOG / +1.0000000E-002 +5.8400000E+015 -2.6100000E+000 +3.2878400E+004 / +PLOG / +1.0000000E-001 +3.6400000E+023 -4.6000000E+000 +3.4275300E+004 / +PLOG / +1.0000000E+000 +7.5800000E+031 -6.6300000E+000 +3.7895400E+004 / +PLOG / +1.0000000E+001 +2.8600000E+032 -6.3000000E+000 +3.9990700E+004 / +PLOG / +1.0000000E+002 +1.5700000E+023 -3.1400000E+000 +3.8011700E+004 / +PLOG / +1.0000000E+003 +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 / +CH2CH2CHO<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +2.9000000E+032 -7.2400000E+000 +2.5687500E+004 / +PLOG / +1.0000000E-002 +5.3000000E+033 -7.2800000E+000 +2.7100600E+004 / +PLOG / +1.0000000E-001 +2.0000000E+035 -7.4100000E+000 +2.9027300E+004 / +PLOG / +1.0000000E+000 +1.0100000E+034 -6.7000000E+000 +3.0018100E+004 / +PLOG / +1.0000000E+001 +9.7600000E+027 -4.6300000E+000 +2.8923900E+004 / +PLOG / +1.0000000E+002 +2.1100000E+019 -1.8500000E+000 +2.6239800E+004 / +PLOG / +1.0000000E+003 +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 / +C2H3+CH2O<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +2.6000000E+004 +2.2600000E+000 +1.5103000E+003 / +PLOG / +1.0000000E-002 +5.1300000E+004 +2.1700000E+000 +1.6755000E+003 / +PLOG / +1.0000000E-001 +3.9900000E+005 +1.9100000E+000 +2.2183000E+003 / +PLOG / +1.0000000E+000 +1.7500000E+007 +1.4500000E+000 +3.4280000E+003 / +PLOG / +1.0000000E+001 +1.3500000E+009 +9.3300000E-001 +5.1730000E+003 / +PLOG / +1.0000000E+002 +2.2400000E+011 +3.5700000E-001 +8.0013000E+003 / +PLOG / +1.0000000E+003 +6.0100000E+005 +2.0900000E+000 +7.8956000E+003 / +C2H3+CH2O<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: +PLOG / +1.0000000E-003 +1.1100000E+007 +1.0900000E+000 +1.8072000E+003 / +PLOG / +1.0000000E-002 +2.4700000E+007 +9.9300000E-001 +1.9949000E+003 / +PLOG / +1.0000000E-001 +2.4700000E+008 +7.0400000E-001 +2.5962000E+003 / +PLOG / +1.0000000E+000 +1.4200000E+010 +2.0900000E-001 +3.9342000E+003 / +PLOG / +1.0000000E+001 +3.4500000E+013 -7.2600000E-001 +6.9443000E+003 / +PLOG / +1.0000000E+002 +3.3100000E+014 -8.6600000E-001 +1.0965700E+004 / +PLOG / +1.0000000E+003 +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+CH3O2 \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-A+CH3O2<=>C3H5O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: +PLOG / +1.0000000E-002 +3.3300000E+012 -1.5800000E-001 -1.4170000E+003 / +PLOG / +1.0000000E-001 +1.6600000E+014 -6.4200000E-001 -3.4910000E+002 / +PLOG / +1.0000000E+000 +2.5950000E+017 -1.5200000E+000 +2.3792000E+003 / +PLOG / +1.0000000E+001 +9.7800000E+014 -6.8400000E-001 +3.6153000E+003 / +PLOG / +1.0000000E+002 +5.4700000E+003 +2.7400000E+000 +1.1444000E+003 / +C3H5-A+CH3O2<=>AC4H7OOH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: +PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / +PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / +PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / +PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / +PLOG / +1.0000000E+002 +3.4000000E+029 -5.2800000E+000 +4.5398000E+003 / +AC4H7OOH<=>C3H5O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: +PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / +PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / +PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / +PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / +PLOG / +1.0000000E+002 +2.5600000E+027 -3.6100000E+000 +4.6333100E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +C3H6+OH<=>C3H5OH+H +2.2900000E+013 +7.0000000E-002 +1.0580000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: +PLOG / +1.3000000E-003 +2.6700000E+013 +5.0000000E-002 +1.0611000E+004 / +PLOG / +1.0000000E-002 +2.7500000E+013 +5.0000000E-002 +1.0623000E+004 / +PLOG / +1.3000000E-002 +2.8700000E+013 +4.0000000E-002 +1.0634000E+004 / +PLOG / +2.5000000E-002 +1.5900000E+014 -1.6000000E-001 +1.1125000E+004 / +PLOG / +1.0000000E-001 +3.1000000E+014 -2.2000000E-001 +1.1407000E+004 / +PLOG / +1.3150000E-001 +3.7800000E+014 -2.4000000E-001 +1.1458000E+004 / +PLOG / +1.0000000E+000 +9.1500000E+007 +1.4200000E+000 +1.0087000E+004 / +PLOG / +1.0000000E+001 +3.6600000E+005 +2.1400000E+000 +1.0410000E+004 / +PLOG / +1.0000000E+002 +8.1900000E+002 +2.8400000E+000 +1.0481000E+004 / +C3H6+OH<=>C2H3OH+CH3 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: +PLOG / +1.3000000E-003 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 / +PLOG / +1.0000000E-002 +1.8200000E+004 +2.1000000E+000 +1.1620000E+003 / +PLOG / +1.3000000E-002 +2.0400000E+003 +2.4800000E+000 +1.1280000E+003 / +PLOG / +2.5000000E-002 +2.8800000E+002 +2.8000000E+000 +1.1520000E+003 / +PLOG / +1.0000000E-001 +1.4000000E+001 +3.2100000E+000 +1.2080000E+003 / +PLOG / +1.3150000E-001 +7.7100000E+000 +3.2900000E+000 +1.2160000E+003 / +PLOG / +1.0000000E+000 +1.1300000E+004 +2.5000000E+000 +3.2380000E+003 / +PLOG / +1.0000000E+001 +2.4100000E+019 -1.7400000E+000 +1.3107000E+004 / +PLOG / +1.0000000E+002 +3.3000000E-001 +3.7000000E+000 +3.6650000E+003 / +C3H6+OH<=>IC3H5OH+H +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: +PLOG / +1.3000000E-003 +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 / +PLOG / +1.0000000E-002 +4.8400000E-001 +2.9800000E+000 +7.0400000E+002 / +PLOG / +1.3000000E-002 +3.1300000E-001 +3.0400000E+000 +7.2100000E+002 / +PLOG / +2.5000000E-002 +9.3300000E-003 +3.6200000E+000 +6.7700000E+002 / +PLOG / +1.0000000E-001 +4.6400000E-005 +4.4800000E+000 +6.8700000E+002 / +PLOG / +1.3150000E-001 +2.7100000E-005 +4.5600000E+000 +7.0700000E+002 / +PLOG / +1.0000000E+000 +7.6500000E-007 +5.0500000E+000 +8.7400000E+002 / +PLOG / +1.0000000E+001 +2.6400000E+015 -8.0000000E-001 +1.2728000E+004 / +PLOG / +1.0000000E+002 +4.8700000E-004 +4.3200000E+000 +4.0200000E+003 / +C3H6+OH<=>SC3H5OH+H +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: SINEAD, MOD 0509 KWZ +PLOG / +1.3000000E-003 +3.4700000E+006 +1.5300000E+000 +4.2880000E+003 / +PLOG / +1.0000000E-002 +1.0800000E+007 +1.3400000E+000 +4.5760000E+003 / +PLOG / +1.3000000E-002 +9.7600000E+006 +1.3300000E+000 +4.5890000E+003 / +PLOG / +2.5000000E-002 +5.1400000E+006 +1.3600000E+000 +4.5940000E+003 / +PLOG / +1.0000000E-001 +3.1300000E+005 +1.6900000E+000 +4.6030000E+003 / +PLOG / +1.3150000E-001 +1.3900000E+005 +1.8000000E+000 +4.6030000E+003 / +PLOG / +1.0000000E+000 +1.0300000E+002 +2.8300000E+000 +4.5300000E+003 / +PLOG / +1.0000000E+001 +3.4000000E-002 +3.8900000E+000 +4.3900000E+003 / +PLOG / +1.0000000E+002 +4.4600000E-006 +5.0300000E+000 +4.1320000E+003 / +C3H6+OH<=>CH3CHO+CH3 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: +PLOG / +1.3000000E-003 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 / +PLOG / +1.0000000E-002 +5.9400000E+003 +2.0100000E+000 -5.6000000E+002 / +PLOG / +1.3000000E-002 +1.1000000E+003 +2.2200000E+000 -6.8000000E+002 / +PLOG / +2.5000000E-002 +1.0700000E+002 +2.5000000E+000 -7.5900000E+002 / +PLOG / +1.0000000E-001 +7.8300000E-001 +3.1000000E+000 -9.1900000E+002 / +PLOG / +1.3150000E-001 +3.0700000E-001 +3.2200000E+000 -9.4600000E+002 / +PLOG / +1.0000000E+000 +3.1600000E-004 +4.0500000E+000 -1.1440000E+003 / +PLOG / +1.0000000E+001 +7.5900000E-006 +4.4900000E+000 -6.8000000E+002 / +PLOG / +1.0000000E+002 +5.4500000E-005 +4.2200000E+000 +1.1410000E+003 / +C3H6+OH<=>C3H6OH1-2 +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: +PLOG / +1.3000000E-003 +2.3000000E+078 -2.0700000E+001 +3.2402000E+004 / +PLOG / +1.0000000E-002 +2.7400000E+077 -2.0000000E+001 +3.3874000E+004 / +PLOG / +1.3000000E-002 +1.0700000E+076 -1.9580000E+001 +3.2874000E+004 / +PLOG / +2.5000000E-002 +3.6800000E+073 -1.8790000E+001 +3.1361000E+004 / +PLOG / +1.0000000E-001 +1.0400000E+068 -1.7010000E+001 +2.7909000E+004 / +PLOG / +1.3150000E-001 +7.2300000E+066 -1.6640000E+001 +2.7162000E+004 / +PLOG / +1.0000000E+000 +1.9500000E+059 -1.4170000E+001 +2.3079000E+004 / +PLOG / +1.0000000E+001 +7.5800000E+053 -1.2230000E+001 +2.2976000E+004 / +PLOG / +1.0000000E+002 +1.4300000E+048 -1.0230000E+001 +2.3772000E+004 / +DUP +C3H6+OH<=>C3H6OH1-2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: +PLOG / +1.3000000E-003 +6.4100000E+059 -1.5840000E+001 +1.1594000E+004 / +PLOG / +1.0000000E-002 +7.2800000E+059 -1.5510000E+001 +1.2898000E+004 / +PLOG / +1.3000000E-002 +2.7900000E+059 -1.5340000E+001 +1.2913000E+004 / +PLOG / +2.5000000E-002 +2.6500000E+058 -1.4930000E+001 +1.2936000E+004 / +PLOG / +1.0000000E-001 +1.3500000E+056 -1.4040000E+001 +1.2945000E+004 / +PLOG / +1.3150000E-001 +3.9800000E+055 -1.3850000E+001 +1.2887000E+004 / +PLOG / +1.0000000E+000 +1.5500000E+050 -1.2040000E+001 +1.1493000E+004 / +PLOG / +1.0000000E+001 +6.4100000E+041 -9.3500000E+000 +8.9210000E+003 / +PLOG / +1.0000000E+002 +2.3000000E+032 -6.3100000E+000 +6.0880000E+003 / +DUP +C3H6+OH<=>C3H6OH2-1 +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: +PLOG / +1.3000000E-003 +2.1400000E+059 -1.5840000E+001 +1.1594000E+004 / +PLOG / +1.0000000E-002 +2.4300000E+059 -1.5510000E+001 +1.2898000E+004 / +PLOG / +1.3000000E-002 +9.3000000E+058 -1.5340000E+001 +1.2913000E+004 / +PLOG / +2.5000000E-002 +8.8300000E+057 -1.4930000E+001 +1.2936000E+004 / +PLOG / +1.0000000E-001 +4.5000000E+055 -1.4040000E+001 +1.2945000E+004 / +PLOG / +1.3150000E-001 +1.3300000E+055 -1.3850000E+001 +1.2887000E+004 / +PLOG / +1.0000000E+000 +5.1800000E+049 -1.2040000E+001 +1.1493000E+004 / +PLOG / +1.0000000E+001 +2.1400000E+041 -9.3500000E+000 +8.9210000E+003 / +PLOG / +1.0000000E+002 +7.6500000E+031 -6.3100000E+000 +6.0880000E+003 / +DUP +C3H6+OH<=>C3H6OH2-1 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: +PLOG / +1.3000000E-003 +7.6800000E+077 -2.0700000E+001 +3.2402000E+004 / +PLOG / +1.0000000E-002 +9.1300000E+076 -2.0000000E+001 +3.3874000E+004 / +PLOG / +1.3000000E-002 +3.5500000E+075 -1.9580000E+001 +3.2874000E+004 / +PLOG / +2.5000000E-002 +1.2300000E+073 -1.8790000E+001 +3.1361000E+004 / +PLOG / +1.0000000E-001 +3.4500000E+067 -1.7010000E+001 +2.7909000E+004 / +PLOG / +1.3150000E-001 +2.4100000E+066 -1.6640000E+001 +2.7162000E+004 / +PLOG / +1.0000000E+000 +6.5000000E+058 -1.4170000E+001 +2.3079000E+004 / +PLOG / +1.0000000E+001 +2.5300000E+053 -1.2230000E+001 +2.2976000E+004 / +PLOG / +1.0000000E+002 +4.7800000E+047 -1.0230000E+001 +2.3772000E+004 / +DUP +!=========================================================================================================== +!\SUBSPECIES: \C3H5OH +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +CH2CCH2OH+H<=>C3H5OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C3H5OH+H<=>CH2CCH2OH+H2 +3.9000000E+005 +2.5000000E+000 +5.8210000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C3H5OH+O2<=>CH2CCH2OH+HO2 +4.0000000E+013 +0.0000000E+000 +6.0690000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C3H5OH+OH<=>CH2CCH2OH+H2O +5.0600000E+012 +0.0000000E+000 +5.9600000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C3H5OH+CH3<=>CH2CCH2OH+CH4 +2.4000000E+011 +0.0000000E+000 +8.0300000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +CH2CCH2OH+H2O2<=>C3H5OH+HO2 +3.0100000E+009 +0.0000000E+000 +2.5830000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +CH2CCH2OH<=>C2H2+CH2OH +2.1630000E+040 -8.3100000E+000 +4.5110000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: ARE ALL DECOMPOSITION RATE CONSTANTS FROM A RELIABLE/CONSISTENT SOURCE? +CH2CCH2OH<=>CH2O+C2H3 +9.2400000E+010 +8.7000000E-001 +3.0460000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: +CH2CCH2OH<=>C2H3CHO+H +1.1100000E+011 +4.8000000E-001 +3.6770000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: +CH2CCH2OH<=>HCO+C2H4 +9.2400000E+010 +8.7000000E-001 +3.0460000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +CH2CCH2OH+O2=>CH2OH+CO+CH2O +4.3350000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C3H5O+O2<=>C2H3CHO+HO2 +1.0000000E+012 +0.0000000E+000 +6.0000000E+003 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C3H5OH +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \C3H6OH2-1/C3H6OH2-1 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +CH3COCH3+H<=>C3H6OH2-1 +8.0000000E+012 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !\COMMENT: WARNING: THIS REFERENCE ALSO PRESENT: ANALOGY WITH CH3CHOH -->CH3CHO+H. +IC3H5OH+H<=>C3H6OH2-1 +6.2500000E+011 +5.1000000E-001 +4.0200000E+003 !\AUTHOR: !\REF:BASED ON IC4H8+H<=>IC4H9 !\COMMENT: +C2H5CHO+H<=>C3H6OH1-2 +8.0000000E+012 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !\COMMENT: WARNING: THIS REFERENCE ALSO PRESENT: ANALOGY WITH CH3CHOH -->CH3CHO+H. +C3H5-T+OH<=>IC3H5OH +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:REVERSE BY ANALOGY HCO+OH -->PRODUCTS !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +C3H6OH2-1+O2<=>CH3COCH3+HO2 +1.5000000E+012 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !\COMMENT: +C3H6OH1-2+O2<=>C2H5CHO+HO2 +1.5000000E+012 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________- +C3H6OH1-2+O2<=>HOC3H6O2 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !\COMMENT: +C3H6OH2-1+O2<=>HOC3H6O2 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !\COMMENT: !not existing in Aramco 1.3, lumped for now. +HOC3H6O2=>CH3CHO+CH2O+OH +1.2500000E+010 +0.0000000E+000 +1.8900000E+004 !\AUTHOR: !\ !\COMMENT: ESTIMATED +!C3H6OH1-2+O2<=>TQJC3H6OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.05E+114 -33.81 24741/ +!PLOG/ 0.01 2.13E+114 -33.44 26448/ +!PLOG/ 0.1 1.62E+110 -31.75 26612/ +!PLOG/ 1 6.00E+101 -28.79 25197/ +!PLOG/ 10 5.36E+89 -24.76 22402/ +!PLOG/ 40 1.55E+81 -21.95 20197/ +!PLOG/ 100 1.51E+75 -20 18578/ +!PLOG/ 200 3.16E+70 -18.48 17287/ +! +!C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.21E+26 -5.09 5755/ +!PLOG/ 0.01 1.41E+31 -6.55 8781/ +!PLOG/ 0.1 5.08E+34 -7.53 11702/ +!PLOG/ 1 1.67E+34 -7.27 13418/ +!PLOG/ 10 2.82E+28 -5.41 13318/ +!PLOG/ 40 2.50E+22 -3.52 12314/ +!PLOG/ 100 2.82E+17 -1.99 11286/ +!PLOG/ 200 1.93E+13 -0.71 10340/ +!DUP +!C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 2.45E+21 -4.19 6837/ +!PLOG/ 0.01 1.40E+30 -6.75 11554/ +!PLOG/ 0.1 9.11E+39 -9.56 17834/ +!PLOG/ 1 5.16E+42 -10.17 22412/ +!PLOG/ 10 6.07E+32 -6.94 22738/ +!PLOG/ 40 3.88E+20 -3.14 20677/ +!PLOG/ 100 3.32E+10 -0.03 18552/ +!PLOG/ 200 1.22E+02 2.57 16623/ +!DUP +!C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.26E+25 -4.69 5755/ +!PLOG/ 0.01 1.44E+30 -6.15 8785/ +!PLOG/ 0.1 4.78E+33 -7.11 11695/ +!PLOG/ 1 1.40E+33 -6.84 13395/ +!PLOG/ 10 2.12E+27 -4.96 13277/ +!PLOG/ 40 1.78E+21 -3.07 12265/ +!PLOG/ 100 1.97E+16 -1.53 11234/ +!PLOG/ 200 1.32E+12 -0.25 10285/ +!DUP +!C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 3.22E+23 -4.69 5341/ +!PLOG/ 0.01 4.80E+28 -6.18 8461/ +!PLOG/ 0.1 1.71E+32 -7.16 11410/ +!PLOG/ 1 1.53E+32 -7.02 13378/ +!PLOG/ 10 5.55E+29 -6.14 15100/ +!PLOG/ 40 1.72E+26 -4.97 15849/ +!PLOG/ 100 4.46E+21 -3.51 15644/ +!PLOG/ 200 5.06E+16 -1.96 14979/ +!DUP +!C3H6OH1-2+O2<=>TQC3H6OI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 6.36E+104 -33.74 22390/ +!PLOG/ 0.01 7.96E+103 -33.01 22966/ +!PLOG/ 0.1 6.99E+96 -30.48 20584/ +!PLOG/ 1 1.04E+88 -27.47 16629/ +!PLOG/ 10 3.13E+96 -29.62 20346/ +!PLOG/ 40 2.79E+105 -32.04 24971/ +!PLOG/ 100 4.64E+109 -33.12 27657/ +!PLOG/ 200 2.06E+111 -33.48 29197/ +!C3H6OH1-2+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 3.03E+37 -8.35 6940/ +!PLOG/ 0.01 1.07E+42 -9.64 9965/ +!PLOG/ 0.1 9.22E+43 -10.12 12427/ +!PLOG/ 1 1.14E+42 -9.42 13806/ +!PLOG/ 10 1.80E+38 -8.13 15131/ +!PLOG/ 40 1.61E+34 -6.8 15691/ +!PLOG/ 100 7.00E+29 -5.41 15552/ +!PLOG/ 200 3.74E+25 -4.06 15118/ +!C3H6OH1-2+O2<=>QC3H5OHP 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.18E+118 -37.6 26229 / +!PLOG/ 0.01 1.91E+131 -40.73 34079/ +!PLOG/ 0.1 5.81E+138 -42.17 40750/ +!PLOG/ 1 5.05E+134 -40.19 43580/ +!PLOG/ 10 2.07E+117 -34.26 41516/ +!PLOG/ 40 1.71E+101 -29.04 38094/ +!PLOG/ 100 1.25E+89 -25.15 35203/ +!PLOG/ 200 2.98E+79 -22.09 32802/ +!C3H6OH1-2+O2<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 2.11E+18 -2.87 6870/ +!PLOG/ 0.01 3.02E+27 -5.54 11842/ +!PLOG/ 0.1 1.36E+37 -8.29 18165/ +!PLOG/ 1 1.21E+39 -8.66 22517/ +!PLOG/ 10 1.53E+28 -5.13 22530/ +!PLOG/ 40 2.72E+15 -1.16 20283/ +!PLOG/ 100 1.06E+05 2.06 18044/ +!PLOG/ 200 2.30E-04 4.73 16037/ +!C3H6OH1-2+O2<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.76E+53 -19.87 9019/ +!PLOG/ 0.01 4.68E+67 -23.92 11892/ +!PLOG/ 0.1 2.07E+91 -30.58 17347/ +!PLOG/ 1 2.84E+100 -32.4 20041/ +!PLOG/ 10 1.16E+115 -35.81 27656/ +!PLOG/ 40 4.87E+123 -37.83 33314/ +!PLOG/ 100 7.95E+124 -37.82 35683/ +!PLOG/ 200 4.58E+122 -36.86 36374/ +!C3H6OH1-2+O2<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.42E+32 -6.95 6210/ +!PLOG/ 0.01 5.19E+36 -8.24 9233/ +!PLOG/ 0.1 5.77E+38 -8.76 11715/ +!PLOG/ 1 2.86E+36 -7.95 12823/ +!PLOG/ 10 1.37E+32 -6.51 13646/ +!PLOG/ 40 2.15E+29 -5.56 14541/ +!PLOG/ 100 1.20E+26 -4.51 14778/ +!PLOG/ 200 3.31E+22 -3.37 14606/ +!TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 9.73E+65 -18.5 42975/ +!PLOG/ 0.01 1.04E+64 -17.25 44419/ +!PLOG/ 0.1 7.90E+59 -15.59 44504/ +!PLOG/ 1 9.35E+53 -13.49 43566/ +!PLOG/ 10 4.13E+44 -10.39 41279/ +!PLOG/ 40 6.57E+38 -8.49 39745/ +!PLOG/ 100 8.32E+34 -7.23 38675/ +!PLOG/ 200 9.46E+31 -6.28 37849/ +!DUP +!TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 5.27E+64 -18 42872/ +!PLOG/ 0.01 4.82E+62 -16.74 44284/ +!PLOG/ 0.1 3.42E+58 -15.07 44348/ +!PLOG/ 1 4.05E+52 -12.97 43402/ +!PLOG/ 10 1.93E+43 -9.88 41120/ +!PLOG/ 40 3.28E+37 -7.99 39593/ +!PLOG/ 100 4.35E+33 -6.74 38527/ +!PLOG/ 200 5.13E+30 -5.79 37706/ +!DUP +!TQJC3H6OH<=>TQC3H6OI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 3.78E+50 -12.91 31539/ +!PLOG/ 0.01 1.42E+45 -10.94 30864/ +!PLOG/ 0.1 1.50E+40 -9.21 29932/ +!PLOG/ 1 3.12E+35 -7.64 28864/ +!PLOG/ 10 2.73E+29 -5.67 27243/ +!PLOG/ 40 8.88E+25 -4.54 26272/ +!PLOG/ 100 4.60E+23 -3.8 25622/ +!PLOG/ 200 9.08E+21 -3.25 25131/ +!TQJC3H6OH<=>QC3H5OHP 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 9.16E+62 -18.02 45297/ +!PLOG/ 0.01 2.56E+62 -17.1 47393/ +!PLOG/ 0.1 1.25E+59 -15.61 47984/ +!PLOG/ 1 1.97E+53 -13.49 47281/ +!PLOG/ 10 1.91E+43 -10.15 44926/ +!PLOG/ 40 7.68E+36 -8.05 43267/ +!PLOG/ 100 3.49E+32 -6.64 42089/ +!PLOG/ 200 1.77E+29 -5.57 41173/ +!TQJC3H6OH<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 9.57E+58 -15.99 38293/ +!PLOG/ 0.01 7.27E+54 -14.25 38593/ +!PLOG/ 0.1 8.30E+49 -12.44 38031/ +!PLOG/ 1 1.90E+44 -10.51 36905/ +!PLOG/ 10 2.18E+36 -7.9 34865/ +!PLOG/ 40 4.10E+31 -6.36 33581/ +!PLOG/ 100 3.00E+28 -5.35 32704/ +!PLOG/ 200 1.34E+26 -4.59 32035/ +!TQC3H6OI<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 8.09E+38 -9.91 19096/ +!PLOG/ 0.01 9.09E+39 -9.93 19135/ +!PLOG/ 0.1 1.89E+41 -10.02 19407/ +!PLOG/ 1 7.47E+23 -4.1 14658/ +!PLOG/ 10 2.95E+33 -6.75 18685/ +!PLOG/ 40 4.24E+36 -7.56 20307/ +!PLOG/ 100 7.83E+36 -7.54 20747/ +!PLOG/ 200 7.63E+35 -7.17 20641/ +!QC3H5OHP<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 3.29E+57 -15.64 28576/ +!PLOG/ 0.01 9.65E+58 -15.75 29927/ +!PLOG/ 0.1 2.19E+50 -12.66 28547/ +!PLOG/ 1 1.67E+49 -12.05 29204/ +!PLOG/ 10 7.08E+40 -9.26 27188/ +!PLOG/ 40 1.32E+30 -5.82 24071/ +!PLOG/ 100 1.15E+30 -5.8 24053/ +!PLOG/ 200 1.12E+30 -5.8 24050/ +!QC3H5OHP<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.11E+51 -12.97 28497/ +!PLOG/ 0.01 5.58E+51 -12.87 29529/ +!PLOG/ 0.1 3.03E+44 -10.28 28326/ +!PLOG/ 1 1.42E+44 -9.98 28986/ +!PLOG/ 10 9.69E+37 -7.93 27491/ +!PLOG/ 40 5.90E+29 -5.3 25095/ +!PLOG/ 100 5.27E+29 -5.29 25081/ +!PLOG/ 200 5.15E+29 -5.28 25078/ +!TQC3H5OHI<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.10E+31 -7.21 14640/ +!PLOG/ 0.01 1.37E+32 -7.24 14716/ +!PLOG/ 0.1 3.34E+33 -7.35 15127/ +!PLOG/ 1 1.86E+23 -3.68 12864/ +!PLOG/ 10 9.88E+31 -6.23 16040/ +!PLOG/ 40 1.25E+34 -6.78 17056/ +!PLOG/ 100 7.73E+33 -6.67 17176/ +!PLOG/ 200 2.13E+33 -6.45 17170/ +!TQC3H5OHI<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 6.01E+27 -7.27 14658/ +!PLOG/ 0.01 7.78E+28 -7.3 14733/ +!PLOG/ 0.1 3.27E+30 -7.48 15191/ +!PLOG/ 1 2.81E+17 -2.82 12336/ +!PLOG/ 10 1.92E+26 -5.22 16146/ +!PLOG/ 40 7.61E+27 -5.49 17483/ +!PLOG/ 100 1.91E+26 -4.86 17429/ +!PLOG/ 200 2.94E+24 -4.18 17285/ +! +!C3H6OH2-1+O2<=>IQJC3H6OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 3.34E+111 -32.67 25143/ +!PLOG/ 0.01 4.84E+107 -31.05 25460/ +!PLOG/ 0.1 2.41E+100 -28.42 24474/ +!PLOG/ 1 4.55E+89 -24.78 22176/ +!PLOG/ 10 1.14E+76 -20.31 18721/ +!PLOG/ 40 9.25E+66 -17.35 16238/ +!PLOG/ 100 6.20E+60 -15.36 14499/ +!PLOG/ 200 1.30E+56 -13.86 13159/ +! +!C3H6OH2-1+O2<=>CHOCOHCH3+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.59E+15 -1.63 8947/ +!PLOG/ 0.01 5.07E+20 -3.24 11938/ +!PLOG/ 0.1 5.00E+25 -4.66 15251/ +!PLOG/ 1 3.18E+26 -4.79 17388/ +!PLOG/ 10 6.00E+20 -2.95 17297/ +!PLOG/ 40 1.70E+14 -0.91 16099/ +!PLOG/ 100 7.91E+08 0.73 14913/ +!PLOG/ 200 3.03E+04 2.08 13854/ +! +!C3H6OH2-1+O2<=>IQC3H6OT 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.12E+102 -32.4 23496/ +!PLOG/ 0.01 4.23E+95 -30.04 22067/ +!PLOG/ 0.1 3.45E+83 -26.08 17114/ +!PLOG/ 1 8.16E+82 -25.61 16198/ +!PLOG/ 10 1.04E+97 -29.54 22648/ +!PLOG/ 40 7.25E+103 -31.42 26487/ +!PLOG/ 100 2.48E+106 -32.06 28397/ +!PLOG/ 200 1.39E+107 -32.2 29446/ +! +!C3H6OH2-1+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 4.39E+48 -11.88 11603/ +!PLOG/ 0.01 9.82E+50 -12.49 14143/ +!PLOG/ 0.1 3.43E+49 -11.94 15561/ +!PLOG/ 1 2.43E+45 -10.56 16415/ +!PLOG/ 10 4.98E+39 -8.68 17473/ +!PLOG/ 40 7.99E+33 -6.83 17502/ +!PLOG/ 100 1.02E+29 -5.28 17165/ +!PLOG/ 200 7.18E+24 -3.99 16747/ +! +!C3H6OH2-1+O2<=>CH3+HO2CH2CHO 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 2.91E+40 -9.23 10830/ +!PLOG/ 0.01 9.66E+43 -10.2 13698/ +!PLOG/ 0.1 1.34E+44 -10.13 15661/ +!PLOG/ 1 2.57E+41 -9.18 17047/ +!PLOG/ 10 1.82E+36 -7.46 18330/ +!PLOG/ 40 8.82E+29 -5.44 18205/ +!PLOG/ 100 1.74E+24 -3.65 17600/ +!PLOG/ 200 2.16E+19 -2.12 16925/ +! +!C3H6OH2-1+O2<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.03E+115 -35.13 25407/ +!PLOG/ 0.01 1.10E+129 -38.89 32891/ +!PLOG/ 0.1 5.15E+135 -40.38 38573/ +!PLOG/ 1 7.27E+129 -38.13 39933/ +!PLOG/ 10 4.50E+112 -32.49 37045/ +!PLOG/ 40 7.72E+97 -27.79 33612/ +!PLOG/ 100 5.17E+86 -24.26 30799/ +!PLOG/ 200 4.70E+77 -21.41 28440/ +! +!C3H6OH2-1+O2<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 5.10E+24 -4.31 13009/ +!PLOG/ 0.01 6.91E+33 -6.97 17935/ +!PLOG/ 0.1 1.74E+41 -9.03 23613/ +!PLOG/ 1 2.26E+36 -7.32 25633/ +!PLOG/ 10 3.15E+17 -1.4 22782/ +!PLOG/ 40 9.35E+00 3.71 19114/ +!PLOG/ 100 5.59E-12 7.46 16156/ +!PLOG/ 200 1.27E-21 10.41 13733/ +! +!C3H6OH2-1+O2<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 3.06E+33 -7.24 11476/ +!PLOG/ 0.01 6.56E+42 -9.92 17197/ +!PLOG/ 0.1 8.24E+46 -10.95 22090/ +!PLOG/ 1 4.48E+38 -8.22 23019/ +!PLOG/ 10 1.01E+18 -1.77 19496/ +!PLOG/ 40 1.16E+01 3.44 15637/ +!PLOG/ 100 4.85E-12 7.23 12599/ +!PLOG/ 200 8.64E-22 10.21 10126/ +!! +!IQJC3H6OH<=>CHOCOHCH3+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 3.58E+71 -20.62 52656/ +!PLOG/ 0.01 9.67E+71 -20.08 54935/ +!PLOG/ 0.1 3.39E+67 -18.18 55330/ +!PLOG/ 1 7.26E+58 -15.09 54016/ +!PLOG/ 10 4.57E+46 -11.01 51172/ +!PLOG/ 40 4.31E+38 -8.38 49054/ +!PLOG/ 100 2.12E+33 -6.66 47587/ +!PLOG/ 200 2.72E+29 -5.41 46486/ +!! +!IQJC3H6OH<=>IQC3H6OT 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.04E+45 -11.2 31755/ +!PLOG/ 0.01 2.90E+40 -9.62 30945/ +!PLOG/ 0.1 4.85E+35 -8.01 29850/ +!PLOG/ 1 2.62E+30 -6.28 28498/ +!PLOG/ 10 3.37E+24 -4.37 26873/ +!PLOG/ 40 9.75E+20 -3.23 25861/ +!PLOG/ 100 5.61E+18 -2.52 25208/ +!PLOG/ 200 1.44E+17 -2.01 24740/ +! +!IQJC3H6OH<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.36E+50 -12.93 36743/ +!PLOG/ 0.01 3.36E+45 -11.27 36143/ +!PLOG/ 0.1 1.13E+40 -9.41 34990/ +!PLOG/ 1 5.93E+33 -7.33 33438/ +!PLOG/ 10 4.24E+26 -5 31502/ +!PLOG/ 40 1.97E+22 -3.61 30275/ +!PLOG/ 100 3.43E+19 -2.72 29477/ +!PLOG/ 200 3.69E+17 -2.09 28900/ +! +!IQC3H6OT<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 9.82E+39 -9.95 20737/ +!PLOG/ 0.01 1.19E+41 -9.97 20814/ +!PLOG/ 0.1 2.60E+42 -10.07 21229/ +!PLOG/ 1 2.63E+32 -6.47 19139/ +!PLOG/ 10 1.32E+40 -8.68 22120/ +!PLOG/ 40 4.04E+41 -9.03 23000/ +!PLOG/ 100 9.07E+40 -8.77 23008/ +!PLOG/ 200 6.70E+39 -8.38 22782/ +! +!IQC3H6OT<=>CH3+HO2CH2CHO 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 2.04E+37 -9.27 20741/ +!PLOG/ 0.01 2.54E+38 -9.29 20821/ +!PLOG/ 0.1 7.13E+39 -9.42 21267/ +!PLOG/ 1 2.95E+28 -5.34 18891/ +!PLOG/ 10 1.31E+36 -7.46 22106/ +!PLOG/ 40 2.19E+37 -7.68 23084/ +!PLOG/ 100 1.39E+36 -7.22 23018/ +!PLOG/ 200 2.67E+34 -6.63 22672/ +! +!IQC3H5OHPJ<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 4.25E+16 -3.66 19364/ +!PLOG/ 0.01 2.98E+33 -8.01 27106/ +!PLOG/ 0.1 3.46E+38 -8.83 31412/ +!PLOG/ 1 7.07E+28 -5.46 29633/ +!PLOG/ 10 2.01E+13 -0.43 25278/ +!PLOG/ 40 1.43E+13 -0.38 25238/ +!PLOG/ 100 1.38E+13 -0.38 25234/ +!PLOG/ 200 1.37E+13 -0.37 25233/ +! +!IQC3H5OHPJ<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 1.12E+25 -5.59 19349/ +!PLOG/ 0.01 7.20E+32 -7.6 23093/ +!PLOG/ 0.1 2.22E+34 -7.65 25130/ +!PLOG/ 1 2.40E+27 -5.28 23663/ +!PLOG/ 10 2.24E+17 -2.04 20810/ +!PLOG/ 40 1.82E+17 -2.01 20786/ +!PLOG/ 100 1.78E+17 -2.01 20783/ +!PLOG/ 200 1.77E+17 -2.01 20782/ +! +!IQC3H5OHPJ<=>AC3H5OOH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: +!PLOG/ 0.001 6.07E+13 -4.21 22478/ +!PLOG/ 0.01 9.74E+39 -10.89 33616/ +!PLOG/ 0.1 2.18E+49 -12.65 40359/ +!PLOG/ 1 3.32E+37 -8.42 38539/ +!PLOG/ 10 2.34E+16 -1.56 32712/ +!PLOG/ 40 1.44E+16 -1.49 32656/ +!PLOG/ 100 1.38E+16 -1.48 32651/ +!PLOG/ 200 1.37E+16 -1.48 32649/ +! +!!TQJC3H6OH=>CH3CHO+CH2O+OH 1.250E+011 0.000 18900.0 !\AUTHOR: !\REF:CURRAN ESTIMATE +!=========================================================================================================== +!\ENDSUBSPECIES: \C3H6OH2-1/C3H6OH2-1 +!=========================================================================================================== +!!============================================================================== +!!\SUBSPECIES: \CY(COC)COH\CCY(COC)OH\CY(CCOC)OH\CHOCOHCH3 +!!============================================================================== +!CY(COC)COH+OH=>C2H2OH+CH2O+H2O 1.26E3 2.97 -2660.6 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, COMBUST AND FLAME, 2011, 158, 726-731 !\COMMENT: +!CY(COC)COH+OH=>C2H3CHO+OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: +!CY(COC)COH+OH=>CH2CO+CH2OH+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: +!CY(COC)COH+HO2=>C2H2OH+CH2O+H2O2 1.4E-5 5.26 8267.9 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, IJCK, 2012, 44, 155-164 !\COMMENT: +!CY(COC)COH+HO2=>C2H3CHO+OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: +!CY(COC)COH+HO2=>CH2CO+CH2OH+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: +! +!CCY(COC)OH+OH=>CH3CHCO+OH+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: +!CCY(COC)OH+HO2=>CH3CHCO+OH+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: +! +!CY(CCOC)OH+OH=>CH2O+CH2CO+H+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: +!CY(CCOC)OH+OH=>CH2O+C2H2OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: +!CY(CCOC)OH+HO2=>CH2O+CH2CO+H+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: +!CY(CCOC)OH+HO2=>CH2O+C2H2OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: +! +!CHOCOHCH3+OH=>CH3CHCO+OH+H2O 61329.9 2.65 -4586.4 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: +!!============================================================================== +!!\ENDSUBSPECIES: \CY(COC)COH\CCY(COC)OH\CY(CCOC)OH\CHOCOHCH3 +!!============================================================================== +!=========================================================================================================== +!\SUBSPECIES: \SC3H5OH +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +SC3H5OH<=>C2H5CHO +8.5900000E+011 +3.1800000E-001 +5.5900000E+004 !\AUTHOR: !\REF:SARATHY ET AL. CNF2012 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +SC3H5OH+O2=>C2H3CHO+H+HO2 +3.0000000E+013 +0.0000000E+000 +3.9100000E+004 !\AUTHOR: !\REF:BILL SEPT 2013 !\COMMENT: FOR SC3H5OH, ASSUME THAT THE ALLYL HYDROGEN IS ABSTRACTED AND THEN C2H3CHO+H ARE F +SC3H5OH+OH=>C2H3CHO+H+H2O +3.1000000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: +SC3H5OH+H=>C2H3CHO+H+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: +SC3H5OH+O=>C2H3CHO+H+OH +1.7500000E+012 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: +SC3H5OH+HO2=>C2H3CHO+H+H2O2 +9.6000000E+003 +2.6000000E+000 +1.3900000E+004 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: +SC3H5OH+CH3=>C2H3CHO+H+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: +SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H +9.6000000E+003 +2.6000000E+000 +1.3900000E+004 !\AUTHOR: !\REF: USE HO2 ABSTRACTION RATE CONSTANT !\COMMENT: +SC3H5OH+CH3O=>C2H3CHO+H+CH3OH +8.3000000E+010 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: LITERATURE SOURCE UNKNOWN !\COMMENT: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, REDUCED EA BY DIFFERENCE BETWEEN BD +SC3H5OH+HO2<=>C2H5CHO+HO2 +1.4900000E+005 +1.6700000E+000 +6.8100000E+003 !\AUTHOR: !\REF: DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483 (2009) 2529. !\COMMENT: !\REF: FROM PROPANOL, MAN ET AL. CNF2013: +SC3H5OH+HOCHO<=>C2H5CHO+HOCHO +2.8100000E-002 +3.2860000E+000 -4.5090000E+003 !\AUTHOR: !\REF: DASILVA, ANGEW. CHEM. 122 (2010) 76857687 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \SC3H5OH +!=========================================================================================================== +!!============================================================================== +!!\SUBSPECIES: \TQC3H5OHI +!!============================================================================== +!!______________________________________________________________________________ +!!\REACTIONCLASS: \R+O2 \A \N \EA +!!______________________________________________________________________________ +!TQC3H5OHI+O2<=>TQC3H5OHIO2 5.05E+12 -0.1 -695.45 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !\ ANALOGY TO O2+QOOH_2 +!TQC3H5OHIO2<=>TQC3H5OHIQ-I 2.56E+12 -0.13 34360 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!TQC3H5OHIQ-I<=>HO2CHO+CH3CHO+OH 5.819E+05 2.40 22790 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!TQC3H5OHIQ-I<=>C3KET12+HO2 1.829E+10 0.790 15100 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!TQC3H5OHIO2<=>TQC3H5OHIQ-P 5.69E+08 7.80E-01 21850 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!TQC3H5OHIQ-P<=>C2H3COHOOH+HO2 1.83E+10 7.90E-01 15100 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!TQC3H5OHIQ-P<=>C2H3OOH+HOCHO+OH 5.38E+11 0.070 24800 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!TQC3H5OHIQ-P<=>COHOOHCY(COC)+OH 2.28E+08 1.29E+00 9890 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!TQC3H5OHIQ-P<=>OHCY(COCC)OOH+OH 4.58E+15 -1.08E+00 18440 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!C2H3COHOOH=>HOCHO+C2H3+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!COHOOHCY(COC)=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!OHCY(COCC)OOH=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +! +!TQC3H5OHIO2<=>TQC3H5OHTO2 2.956E+09 0.04 16350 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!TQC3H5OHTO2<=>OHCOCOOHCH3+OH 1.2E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!OHCOCOOHCH3=>CO+CH3CHO+2OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +! +!IQC3H5OHPJ+O2<=>IQC3H5OHPJO2 9.35626E+11 0.1 -1072.98 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!IQC3H5OHPJO2<=>IQC3H5OTQ-I 4.13E+07 1.0 21070 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!IQC3H5OTQ-I=>OH+CH2O+HO2CH2CHO 1.20E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!HO2CH2CHO=>OH+CH2O+HCO 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +! +!IQC3H5OHPJO2<=>IQC3H5OHQ-SJ 8.204E10 0.13 19470 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!IQC3H5OHQ-SJ<=>CHOCOHCH2OOH+OH 1.2E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +!CHOCOHCH2OOH=>OH+CH2O+H+CHOCHO 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: +! +!!============================================================================== +!!\ENDSUBSPECIES: \TQC3H5OHI +!!============================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-A+C2H2<=>CVCCVCCJ +1.0000000E+012 +0.0000000E+000 +6.8834000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C3H5-A+C2H3=>C5H6+H+H +1.6000000E+035 -1.4000000E+001 +6.1137700E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: C3H6 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C3H4-A\C3H4-P +!\MECHCOMMENTS: KPS, 22/07/2015 REACTION CH3CHCHO+H2<=>C2H5CHO+H MOVED FROM JOHN BUGLERS C5 MECHANISM TO THIS MECHANISM AS THIS IS FIRST +!\MECHCOMMENTS: INSTANCE OF CH3CHCHO APPEARING IN MASTER MECHANISM. THE ABOVE CROSS REACTION DOES NOT MEAN THAT A C2H5CHO MECHANISM IS REQUIRED TO SIMULATE THE +!\MECHCOMMENTS: PYROLYSIS OF C3H4-A/C3H4-P AS CH3CHCHO IS ONLY FORMED IN THE OXIDATION OF C3H4-A/C3H4-P DUE TO AN OH ADDITION REACTION +!\MECHWARNINGS: THERE APPEAR TO BE SOME POORLY DOCUMENTED RATE CONSTANTS IN THE C3H2 AND AROMATIC GROWTH SUB-MODULES. THE C3H3 RECOMBINATION RATE CONSTANTS ARE A MESS. KPS 31/07/2015 +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H+CH3<=>C3H4-P +8.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +C3H4-A<=>C3H4-P +4.7860000E+048 -1.0000000E+001 +8.8685000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP +PLOG / +1.0000000E+000 +7.7620000E+039 -7.8000000E+000 +7.8446000E+004 / +PLOG / +1.0000000E+001 +4.7860000E+048 -1.0000000E+001 +8.8685000E+004 / +CC3H4<=>C3H4-P +1.6600000E+037 -7.2400000E+000 +4.8013000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP +PLOG / +3.9500000E-002 +2.5120000E+050 -1.1820000E+001 +5.0914000E+004 / +PLOG / +1.0000000E+000 +1.2300000E+037 -7.5100000E+000 +4.5551000E+004 / +PLOG / +1.0000000E+001 +1.6600000E+037 -7.2400000E+000 +4.8013000E+004 / +CC3H4<=>C3H4-A +5.0120000E+035 -6.8700000E+000 +5.1298000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP +PLOG / +3.9500000E-002 +9.7720000E+043 -9.9700000E+000 +5.6007000E+004 / +PLOG / +1.0000000E+000 +2.5120000E+026 -4.5600000E+000 +4.3922000E+004 / +PLOG / +1.0000000E+001 +5.0120000E+035 -6.8700000E+000 +5.1298000E+004 / +C3H4-P<=>C3H3+H +6.4800000E+030 -4.6550000E+000 +9.3925200E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP +PLOG / +1.0000000E+000 +6.4800000E+030 -4.6550000E+000 +9.3925200E+004 / +PLOG / +1.0000000E+001 +1.2100000E+025 -2.7870000E+000 +9.2376100E+004 / +C3H4-A<=>C3H3+H +1.3200000E+031 -4.7490000E+000 +9.2079500E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP +PLOG / +1.0000000E+000 +1.3200000E+031 -4.7490000E+000 +9.2079500E+004 / +PLOG / +1.0000000E+001 +3.6500000E+025 -2.9500000E+000 +9.0624900E+004 / +C3H3+H<=>CC3H4 +3.2360000E+018 -2.0500000E+000 +2.0530000E+003 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP +PLOG / +3.9500000E-002 +8.9130000E+112 -2.8260000E+001 +8.3611000E+004 / +PLOG / +1.0000000E+000 +1.0720000E+021 -2.9500000E+000 +2.6870000E+003 / +PLOG / +1.0000000E+001 +3.2360000E+018 -2.0500000E+000 +2.0530000E+003 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_CAT_ISO \A \N \EA +!___________________________________________________________________________________________________________ +C3H4-P+C3H3<=>C3H4-A+C3H3 +6.1400000E+006 +1.7400000E+000 +1.0450000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C3H4-P+O2<=>C3H3+HO2 +3.0000000E+013 +0.0000000E+000 +4.2630000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP +C3H4-P+O<=>C3H3+OH +7.6500000E+008 +1.5000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\COMMENT: +C3H4-P+H<=>C3H3+H2 +3.5720000E+004 +2.8250000E+000 +4.8210000E+003 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: +C3H4-P+OH<=>C3H3+H2O +4.9400000E+006 +2.0270000E+000 +1.0596000E+003 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: +C3H4-P+HO2<=>C3H3+H2O2 +9.5500000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-P+CH3<=>C3H3+CH4 +1.8000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H4-P+CH3O2<=>C3H3+CH3O2H +9.5500000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-P+C2H<=>C2H2+C3H3 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H4-P+C2H3<=>C3H3+C2H4 +1.0000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-P+C3H5-A<=>C3H3+C3H6 +3.0000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-A+H<=>C3H3+H2 +6.6250000E+003 +3.0950000E+000 +5.5220000E+003 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: +C3H4-A+O2<=>C3H3+HO2 +4.0000000E+013 +0.0000000E+000 +4.1320000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: +C3H4-A+OH<=>C3H3+H2O +1.4820000E+005 +2.4920000E+000 +1.8072000E+003 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: +C3H4-A+CH3<=>C3H3+CH4 +1.3000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H4-A+HO2<=>C3H3+H2O2 +3.5800000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-A+CH3O2<=>C3H3+CH3O2H +7.1610000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-A+C3H5-A<=>C3H3+C3H6 +2.0000000E+011 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +C3H4-A+H<=>C3H4-P+H +2.4400000E+010 +1.0400000E+000 +2.1590000E+003 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: +PLOG / +1.0000000E-003 +8.4900000E+010 +8.9000000E-001 +2.5030000E+003 / +PLOG / +3.9000000E-002 +1.4800000E+013 +2.6000000E-001 +4.1030000E+003 / +PLOG / +1.0000000E+000 +2.4800000E+015 -3.3000000E-001 +6.4360000E+003 / +PLOG / +1.0000000E+001 +2.3500000E+025 -3.2300000E+000 +1.3165000E+004 / +PLOG / +1.0000000E+002 +1.0200000E+024 -2.6700000E+000 +1.5552000E+004 / +DUP +C3H4-A+H<=>C3H4-P+H +2.4400000E+010 +1.0400000E+000 +2.1590000E+003 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE +PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +3.9000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +1.0000000E+000 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +1.0000000E+001 +1.7900000E+007 +1.9800000E+000 +4.5210000E+003 / +PLOG / +1.0000000E+002 +4.6300000E+004 +2.6200000E+000 +4.4660000E+003 / +DUP +C3H4-A+H<=>C3H5-A +2.2100000E+061 -1.5250000E+001 +2.0076000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE +PLOG / +1.0000000E-003 +2.2100000E+061 -1.5250000E+001 +2.0076000E+004 / +PLOG / +3.9000000E-002 +1.2400000E+052 -1.2020000E+001 +1.7839000E+004 / +PLOG / +1.0000000E+000 +4.6700000E+051 -1.1450000E+001 +2.1340000E+004 / +PLOG / +1.0000000E+001 +3.7500000E+048 -1.0270000E+001 +2.2511000E+004 / +PLOG / +1.0000000E+002 +4.2300000E+043 -8.6100000E+000 +2.2522000E+004 / +DUP +C3H4-A+H<=>C3H5-A +2.2100000E+061 -1.5250000E+001 +2.0076000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE +PLOG / +1.0000000E-003 +2.8000000E+038 -8.6700000E+000 +8.0350000E+003 / +PLOG / +3.9000000E-002 +9.3300000E+036 -8.1900000E+000 +7.4620000E+003 / +PLOG / +1.0000000E+000 +3.3200000E+030 -5.7800000E+000 +6.9130000E+003 / +PLOG / +1.0000000E+001 +2.2900000E+026 -4.3200000E+000 +6.1630000E+003 / +PLOG / +1.0000000E+002 +4.3800000E+021 -2.7100000E+000 +5.1870000E+003 / +DUP +C3H4-A+H<=>C3H5-S +1.1000000E+030 -6.5200000E+000 +1.5200000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: +PLOG / +1.0000000E-001 +1.1000000E+030 -6.5200000E+000 +1.5200000E+004 / +PLOG / +1.0000000E+000 +5.4000000E+029 -6.0900000E+000 +1.6300000E+004 / +PLOG / +1.0000000E+001 +2.6000000E+031 -6.2300000E+000 +1.8700000E+004 / +PLOG / +1.0000000E+002 +3.2000000E+031 -5.8800000E+000 +2.1500000E+004 / +C3H4-A+H<=>C3H5-T +6.4400000E+102 -2.7510000E+001 +5.1768000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE +PLOG / +1.0000000E-003 +6.4400000E+102 -2.7510000E+001 +5.1768000E+004 / +PLOG / +3.9000000E-002 +1.5500000E+053 -1.3100000E+001 +1.4472000E+004 / +PLOG / +1.0000000E+000 +1.9000000E+053 -1.2590000E+001 +1.6726000E+004 / +PLOG / +1.0000000E+001 +7.9500000E+051 -1.1820000E+001 +1.8286000E+004 / +PLOG / +1.0000000E+002 +4.2100000E+052 -1.1640000E+001 +2.2262000E+004 / +DUP +C3H4-A+H<=>C3H5-T +6.4400000E+102 -2.7510000E+001 +5.1768000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +1.1000000E+054 -1.4290000E+001 +1.0809000E+004 / +PLOG / +3.9000000E-002 +9.8800000E+044 -1.1210000E+001 +8.2120000E+003 / +PLOG / +1.0000000E+000 +2.8100000E+040 -9.4200000E+000 +7.8500000E+003 / +PLOG / +1.0000000E+001 +2.6000000E+035 -7.5700000E+000 +7.1470000E+003 / +PLOG / +1.0000000E+002 +9.8800000E+029 -5.5300000E+000 +6.5810000E+003 / +DUP +C3H4-A+H<=>CH3+C2H2 +3.7400000E+001 +3.3500000E+000 +5.7800000E+001 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +1.2300000E+008 +1.5300000E+000 +4.7370000E+003 / +PLOG / +3.9000000E-002 +2.7200000E+009 +1.2000000E+000 +6.8340000E+003 / +PLOG / +1.0000000E+000 +1.2600000E+020 -1.8300000E+000 +1.5003000E+004 / +PLOG / +1.0000000E+001 +1.6800000E+016 -6.0000000E-001 +1.4754000E+004 / +PLOG / +1.0000000E+002 +1.3700000E+017 -7.9000000E-001 +1.7603000E+004 / +DUP +C3H4-A+H<=>CH3+C2H2 +3.7400000E+001 +3.3500000E+000 +5.7800000E+001 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +3.9000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +1.0000000E+000 +1.2300000E+004 +2.6800000E+000 +6.3350000E+003 / +PLOG / +1.0000000E+001 +3.3100000E+008 +1.1400000E+000 +8.8860000E+003 / +PLOG / +1.0000000E+002 +1.2800000E+006 +1.7100000E+000 +9.7740000E+003 / +DUP +C3H4-P+H<=>C3H5-T +8.8500000E+051 -1.3040000E+001 +1.2325000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +8.8500000E+051 -1.3040000E+001 +1.2325000E+004 / +PLOG / +3.9000000E-002 +3.1700000E+052 -1.2690000E+001 +1.4226000E+004 / +PLOG / +1.0000000E+000 +2.8700000E+053 -1.2510000E+001 +1.6853000E+004 / +PLOG / +1.0000000E+001 +9.5100000E+051 -1.1740000E+001 +1.8331000E+004 / +PLOG / +1.0000000E+002 +4.5100000E+052 -1.1580000E+001 +2.2207000E+004 / +DUP +C3H4-P+H<=>C3H5-T +8.8500000E+051 -1.3040000E+001 +1.2325000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +1.9700000E+046 -1.1910000E+001 +7.4560000E+003 / +PLOG / +3.9000000E-002 +2.5900000E+045 -1.1230000E+001 +8.0460000E+003 / +PLOG / +1.0000000E+000 +6.9300000E+039 -9.1100000E+000 +7.4580000E+003 / +PLOG / +1.0000000E+001 +6.8000000E+034 -7.2900000E+000 +6.7220000E+003 / +PLOG / +1.0000000E+002 +5.6500000E+029 -5.3900000E+000 +6.1500000E+003 / +DUP +C3H4-P+H<=>C3H5-S +3.3800000E+049 -1.2750000E+001 +1.4072000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +3.9000000E-002 +3.3800000E+049 -1.2750000E+001 +1.4072000E+004 / +PLOG / +1.0000000E+000 +1.3700000E+051 -1.2550000E+001 +1.5428000E+004 / +PLOG / +1.0000000E+001 +3.8800000E+050 -1.1900000E+001 +1.6915000E+004 / +PLOG / +1.0000000E+002 +2.1700000E+049 -1.1100000E+001 +1.8746000E+004 / +DUP +C3H4-P+H<=>C3H5-S +3.3800000E+049 -1.2750000E+001 +1.4072000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +1.4900000E+038 -1.0110000E+001 +7.4580000E+003 / +PLOG / +3.9000000E-002 +2.9800000E+043 -1.1430000E+001 +8.7360000E+003 / +PLOG / +1.0000000E+000 +5.7500000E+039 -9.5100000E+000 +8.7720000E+003 / +PLOG / +1.0000000E+001 +4.3300000E+040 -9.6000000E+000 +9.4010000E+003 / +PLOG / +1.0000000E+002 +3.4400000E+034 -7.3600000E+000 +8.5580000E+003 / +DUP +C3H4-P+H<=>CH3+C2H2 +2.1200000E+010 +1.0600000E+000 +3.9450000E+003 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +2.4400000E+010 +1.0400000E+000 +3.9800000E+003 / +PLOG / +3.9000000E-002 +3.8900000E+010 +9.8900000E-001 +4.1140000E+003 / +PLOG / +1.0000000E+000 +3.4600000E+012 +4.4200000E-001 +5.4630000E+003 / +PLOG / +1.0000000E+001 +1.7200000E+014 -1.0000000E-002 +7.1340000E+003 / +PLOG / +1.0000000E+002 +1.9000000E+015 -2.9000000E-001 +8.3060000E+003 / +C3H4-P+H<=>C3H5-A +1.1000000E+060 -1.4560000E+001 +2.8100000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. 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A 1999, 103, 5889-589 !\COMMENT: WARNING: +PLOG / +1.0000000E-001 +3.9000000E+059 -1.5420000E+001 +7.5400000E+004 / +PLOG / +1.0000000E+000 +7.0600000E+056 -1.4080000E+001 +7.5868000E+004 / +PLOG / +2.0000000E+000 +4.8000000E+055 -1.3590000E+001 +7.5949000E+004 / +PLOG / +5.0000000E+000 +4.8600000E+053 -1.2810000E+001 +7.5883000E+004 / +PLOG / +1.0000000E+001 +6.4000000E+051 -1.2120000E+001 +7.5700000E+004 / +PLOG / +1.0000000E+002 +2.8000000E+043 -9.2700000E+000 +7.4000000E+004 / +C3H5-A<=>C3H5-S +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: +PLOG / +1.0000000E-001 +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 / +PLOG / +1.0000000E+000 +5.0000000E+051 -1.3020000E+001 +7.3300000E+004 / +PLOG / +1.0000000E+001 +9.7000000E+048 -1.1730000E+001 +7.3700000E+004 / +PLOG / +1.0000000E+002 +4.8600000E+044 -9.8400000E+000 +7.3400000E+004 / +C2H2+CH3<=>C3H5-T +6.8000000E+020 -4.1600000E+000 +1.8000000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: +PLOG / +1.0000000E-001 +6.8000000E+020 -4.1600000E+000 +1.8000000E+004 / +PLOG / +1.0000000E+000 +4.9900000E+022 -4.3900000E+000 +1.8850000E+004 / +PLOG / +2.0000000E+000 +6.0000000E+023 -4.6000000E+000 +1.9571000E+004 / +PLOG / +5.0000000E+000 +7.3100000E+025 -5.0600000E+000 +2.1150000E+004 / +PLOG / +1.0000000E+001 +9.3000000E+027 -5.5500000E+000 +2.2900000E+004 / +PLOG / +1.0000000E+002 +3.8000000E+036 -7.5800000E+000 +3.1300000E+004 / +C3H5-T<=>C3H5-S +1.6000000E+044 -1.2160000E+001 +5.2200000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: +PLOG / +1.0000000E-001 +1.6000000E+044 -1.2160000E+001 +5.2200000E+004 / +PLOG / +1.0000000E+000 +1.5000000E+048 -1.2710000E+001 +5.3900000E+004 / +PLOG / +1.0000000E+001 +5.1000000E+052 -1.3370000E+001 +5.7200000E+004 / +PLOG / +1.0000000E+002 +5.8000000E+051 -1.2430000E+001 +5.9200000E+004 / +C2H2+CH3<=>C3H5-A +8.2000000E+053 -1.3320000E+001 +3.3200000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: +PLOG / +1.0000000E-001 +8.2000000E+053 -1.3320000E+001 +3.3200000E+004 / +PLOG / +1.0000000E+000 +2.6800000E+053 -1.2820000E+001 +3.5730000E+004 / +PLOG / +2.0000000E+000 +3.6400000E+052 -1.2460000E+001 +3.6127000E+004 / +PLOG / +5.0000000E+000 +1.0400000E+051 -1.1890000E+001 +3.6476000E+004 / +PLOG / +1.0000000E+001 +4.4000000E+049 -1.1400000E+001 +3.6700000E+004 / +PLOG / +1.0000000E+002 +3.8000000E+044 -9.6300000E+000 +3.7600000E+004 / +CH3+C2H2<=>C3H5-S +1.7800000E+042 -1.0400000E+001 +1.3647000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +1.7800000E+042 -1.0400000E+001 +1.3647000E+004 / +PLOG / +3.9000000E-002 +1.5200000E+044 -1.0730000E+001 +1.5256000E+004 / +PLOG / +1.0000000E+000 +1.1900000E+044 -1.0190000E+001 +1.8728000E+004 / +PLOG / +1.0000000E+001 +6.0200000E+043 -9.7400000E+000 +2.0561000E+004 / +PLOG / +1.0000000E+002 +1.4200000E+042 -8.9100000E+000 +2.2235000E+004 / +DUP +CH3+C2H2<=>C3H5-S +1.7800000E+042 -1.0400000E+001 +1.3647000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. +PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +3.9000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / +PLOG / +1.0000000E+000 +8.4900000E+035 -8.4300000E+000 +1.2356000E+004 / +PLOG / +1.0000000E+001 +3.0400000E+032 -7.0100000E+000 +1.2357000E+004 / +PLOG / +1.0000000E+002 +1.6900000E+027 -5.0700000E+000 +1.1690000E+004 / +DUP +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\O \A \N \EA +!___________________________________________________________________________________________________________ +C3H4-P+O<=>HCCO+CH3 +7.3000000E+012 +0.0000000E+000 +2.2500000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H4-P+O<=>C2H4+CO +1.0000000E+013 +0.0000000E+000 +2.2500000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H4-P+O<=>C2H3+HCO +3.2000000E+012 +0.0000000E+000 +2.0100000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-A+O<=>C2H4+CO +2.0000000E+007 +1.8000000E+000 +1.0000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H4-A+O<=>C2H2+CH2O +3.0000000E-003 +4.6100000E+000 -4.2430000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +C3H4-A+OH<=>CH2CCH2OH +1.1100000E+012 +0.0000000E+000 -3.0400000E+002 !\AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B !\COMMENT: +C3H4-A+OH<=>SC3H4OH +2.2200000E+012 +0.0000000E+000 -3.0400000E+002 !\AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B !\COMMENT: +SC3H4OH<=>CH2CO+CH3 +9.2400000E+010 +8.7000000E-001 +3.0460000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: +C3H4-P+OH<=>PC3H4OH-2 +3.9300000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 !\COMMENT: +C3H4-P+OH<=>SC3H4OH +2.3600000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 !\COMMENT: +PC3H4OH-2<=>CH3CHCHO +3.5600000E+010 +8.8000000E-001 +2.3238000E+004 !\AUTHOR: !\REF: MATHEU ET AL. IJCK, 2003, 35, 95--119 !\COMMENT: +!CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 !\AUTHOR: !\REF: PELUCCHI ECM 2013 !\COMMENT: +CH3CHCHO<=>C2H3CHO+H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !IC3H7<=>C3H6+H 1.0 1.0 1.0 +PLOG / +1.0000000E-002 +1.7400000E+050 -1.1730000E+001 +5.2870000E+004 / +PLOG / +1.0000000E-001 +1.1300000E+047 -1.0570000E+001 +5.0479000E+004 / +PLOG / +1.0000000E+000 +2.9400000E+043 -9.2900000E+000 +4.8810000E+004 / +PLOG / +2.5000000E+000 +1.1600000E+042 -8.7800000E+000 +4.8382000E+004 / +PLOG / +5.0000000E+000 +9.4800000E+040 -8.4000000E+000 +4.8095000E+004 / +PLOG / +1.0000000E+001 +7.1900000E+039 -8.0100000E+000 +4.7818000E+004 / +PLOG / +2.5000000E+001 +2.1300000E+038 -7.4900000E+000 +4.7438000E+004 / +PLOG / +5.0000000E+001 +1.4200000E+037 -7.0900000E+000 +4.7128000E+004 / +CH3CHCHO<=>CH3CHCO+H +8.3280000E+012 -2.0000000E-002 +3.2410000E+004 !\AUTHOR: !\REF: PELUCCHI ECM 2013 !\COMMENT: +!\MISC +CH3CHCHO+H2<=>C2H5CHO+H +2.1600000E+005 +2.3800000E+000 +1.8990000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: THIS REACTION WAS MOVED FROM C5 MECHANISM WHEN MASTER MECHANISM WAS CONSTRUCTED. +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA +!___________________________________________________________________________________________________________ +C3H4-P+HO2=>C2H4+CO+OH +3.0000000E+012 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-A+HO2=>C2H4+CO+OH +1.0000000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +C3H4-A+HO2=>CH2CO+CH2+OH +4.0000000E+012 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\CH2 \A \N \EA +!___________________________________________________________________________________________________________ +C3H4-A+C2H<=>C2H2+C3H3 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \C3H3 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C3H3+O<=>CH2O+C2H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H3+HO2=>OH+CO+C2H3 +8.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H3+HCO<=>C3H4-A+CO +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C3H3+HCO<=>C3H4-P+CO +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C2H5+C2H<=>C3H3+CH3 +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: +C3H3+O2<=>CH2CO+HCO +1.7000000E+005 +1.7000000E+000 +1.5000000E+003 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +C3H3+CH<=>C4H3-N+H +7.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: JAM !\COMMENT: WARNING: PRESUMABLY JAM STANDS FOR JAMES A. MILLER? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+HO2 \A \N \EA +!___________________________________________________________________________________________________________ +C3H3+HO2<=>C3H3O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 !\COMMENT: +PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / +PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / +PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / +PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / +PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / +C3H3+HO2<=>C3H3O2H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 !\COMMENT: +PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / +PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / +PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / +PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / +PLOG / +1.0000000E+002 +4.7300000E+025 -4.1300000E+000 +2.9238000E+003 / +C3H3+HO2<=>C2HCHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 !\COMMENT: +PLOG / +1.0000000E-002 +1.0900000E+000 +3.0100000E+000 -3.4211000E+003 / +PLOG / +1.0000000E-001 +6.3500000E+001 +2.5000000E+000 -2.3414000E+003 / +PLOG / +1.0000000E+000 +6.0500000E+005 +1.3900000E+000 +5.9510000E+002 / +PLOG / +1.0000000E+001 +3.1000000E+005 +1.5900000E+000 +2.6776000E+003 / +PLOG / +1.0000000E+002 +5.0700000E-005 +4.5900000E+000 +9.2750000E+002 / +C3H3O2H<=>C2HCHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 !\COMMENT: +PLOG / +1.0000000E-002 +1.9900000E+050 -1.2700000E+001 +5.3531900E+004 / +PLOG / +1.0000000E-001 +4.7200000E+047 -1.1500000E+001 +5.4360900E+004 / +PLOG / +1.0000000E+000 +1.5000000E+040 -8.8400000E+000 +5.3179200E+004 / +PLOG / +1.0000000E+001 +2.5400000E+028 -5.0000000E+000 +4.9919400E+004 / +PLOG / +1.0000000E+002 +1.4800000E+016 -1.1200000E+000 +4.5949300E+004 / +C2H+CH2O<=>C3H3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +PLOG / +1.0000000E-003 +5.9250000E-004 +2.6090000E+000 -4.2973000E+003 / +PLOG / +1.0000000E-002 +5.6880000E+006 -7.3000000E-002 -1.2341000E+003 / +PLOG / +1.0000000E-001 +5.3900000E+013 -1.8030000E+000 +1.4522000E+003 / +PLOG / +1.0000000E+000 +8.7330000E+015 -2.0740000E+000 +2.5101000E+003 / +PLOG / +1.0000000E+001 +5.3050000E+019 -2.9430000E+000 +4.5322000E+003 / +PLOG / +1.0000000E+002 +3.7790000E+021 -3.1630000E+000 +6.8025000E+003 / +!\C2HCHO +C2HCHO<=>C2H2+CO +2.5100000E+014 +0.0000000E+000 +6.8000000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +C2H+HCO<=>C2HCHO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_RECOMB\H \A \N \EA +!___________________________________________________________________________________________________________ +C3H3+H<=>C3H2+H2 +2.1400000E+005 +2.5200000E+000 +7.4530000E+003 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +C3H3+H<=>C3H2(S)+H2 +3.3110000E+013 +1.9500000E-001 +1.7579000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +PLOG / +3.9500000E-002 +2.9510000E+009 +1.2800000E+000 +1.3474000E+004 / +PLOG / +1.0000000E+000 +1.0970000E+010 +1.1300000E+000 +1.3929000E+004 / +PLOG / +1.0000000E+001 +3.3110000E+013 +1.9500000E-001 +1.7579000E+004 / +C3H3+H<=>H2CCC(S)+H2 +1.0000000E+018 -1.2300000E+000 +1.5111000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +PLOG / +3.9500000E-002 +2.6920000E+009 +1.0500000E+000 +5.3710000E+003 / +PLOG / +1.0000000E+000 +2.8840000E+013 -3.0000000E-002 +9.4480000E+003 / +PLOG / +1.0000000E+001 +1.0000000E+018 -1.2300000E+000 +1.5111000E+004 / +C3H3+H<=>C3H2C+H2 +7.2440000E+009 +6.0600000E-001 +1.8356000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +PLOG / +3.9500000E-002 +1.0720000E+007 +1.3700000E+000 +1.5557000E+004 / +PLOG / +1.0000000E+000 +1.3490000E+007 +1.3400000E+000 +1.5560000E+004 / +PLOG / +1.0000000E+001 +7.2440000E+009 +6.0600000E-001 +1.8356000E+004 / +C3H2C+O2<=>C2H2+CO2 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_RECOMB\OH \A \N \EA +!___________________________________________________________________________________________________________ +C3H3+OH<=>C3H2+H2O +2.0000000E+013 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +C3H3+OH<=>CH2O+C2H2 +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +C3H3+OH<=>C2H3+HCO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +C3H3+OH<=>C2H4+CO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +C3H3+OH<=>C3H2(S)+H2O +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +C3H3+OH<=>H2CCC(S)+H2O +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +!=========================================================================================================== +!\SUBSPECIES: \C3H2 +!=========================================================================================================== +C3H2(S)+M<=>C3H2+M +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +C3H2(S)+H<=>H2CCC(S)+H +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +H2CCC(S)+O2<=>CO2+C2H2 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE +!=========================================================================================================== +!\ENDSUBSPECIES: \C3H2 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +!___________________________________________________________________________________________________________ +C3H3+C3H3<=>C6H5+H +1.0467000E+054 -1.1880000E+001 +2.8757000E+004 !\AUTHOR: !\REF: FROM MILLER, BUT SLIGHTLY DIFFERENT THAN IN PUBLISHED PAPER (WARNING: WHAT IS LITERATURE REFERENCE??) !\COMMENT: +PLOG / +3.9470000E-002 +1.0467000E+054 -1.1880000E+001 +2.8757000E+004 / +PLOG / +1.0000000E+000 +1.6975000E+048 -9.9770000E+000 +3.6755000E+004 / +PLOG / +1.0000000E+001 +3.6712000E+026 -3.8790000E+000 +2.8963000E+004 / +C3H3+C3H3<=>C6H6 +1.8189000E+074 -1.8140000E+001 +3.1896000E+004 !\AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) +PLOG / +3.9470000E-002 +1.6400000E+066 -1.5902000E+001 +2.7529000E+004 / +PLOG / +1.0000000E+000 +3.1609000E+055 -1.2550000E+001 +2.2264000E+004 / +PLOG / +1.0000000E+001 +3.8888000E+050 -1.1010000E+001 +2.0320000E+004 / +C3H3+C3H3<=>FULVENE +6.3069000E+076 -1.9070000E+001 +3.1542000E+004 !\AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) +PLOG / +3.9470000E-002 +7.2500000E+065 -1.6015000E+001 +2.5035000E+004 / +PLOG / +1.0000000E+000 +1.3798000E+066 -1.5660000E+001 +2.8260000E+004 / +PLOG / +1.0000000E+001 +1.2584000E+056 -1.2610000E+001 +2.3515000E+004 / +C3H3+C3H5-A=>FULVENE+H+H +3.2600000E+029 -5.3970000E+000 +3.3900000E+003 !\AUTHOR: !\ JAM, YG, ET AL 2007 !\COMMENT: WARNING: WHAT IS ORIGINAL LITERATURE SOURCE? +C3H3+C3H4-A<=>C6H6+H +1.4000000E+012 +0.0000000E+000 +9.9904000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: THIS IS A STRANGE REFERENCE-HAS HENRY WORKED ON AROMATIC CHEMISTRY? +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: C3H4-A/C3H4-P +!---------------------------------------------------------------------------------------------------------------------------------- +!=========================================================================================================== +!\SUBSPECIES: \CH3CHCO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_LUMPED \A \N \EA +!___________________________________________________________________________________________________________ +CH3CHCO+OH<=>C2H5+CO2 +1.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. +CH3CHCO+OH<=>SC2H4OH+CO +2.0000000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. +CH3CHCO+H<=>C2H5+CO +4.4000000E+012 +0.0000000E+000 +1.4590000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. +CH3CHCO+O<=>CH3CHO+CO +3.2000000E+012 +0.0000000E+000 -4.3700000E+002 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. +!=========================================================================================================== +!\SUBSPECIES: \CH3CHCO +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CH3COCH3 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +CH3COCH3<=>CH3CO+CH3 +2.0500000E+058 -1.2796000E+001 +1.0003010E+005 !\AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) !\COMMENT: +PLOG / +1.0000000E-002 +2.0500000E+058 -1.2796000E+001 +1.0003010E+005 / +PLOG / +1.0000000E-001 +3.3000000E+051 -1.0574000E+001 +9.8221200E+004 / +PLOG / +1.0000000E+000 +1.3100000E+042 -7.6570000E+000 +9.4660600E+004 / +PLOG / +1.0000000E+001 +2.1600000E+033 -4.9890000E+000 +9.0916500E+004 / +PLOG / +1.0000000E+002 +9.4000000E+028 -3.6690000E+000 +8.9022800E+004 / +CH3COCH2+H<=>CH3COCH3 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +CH3COCH3+OH<=>CH3COCH2+H2O +1.2500000E+005 +2.4830000E+000 +4.4500000E+002 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: CORRECT REFERENCE? +CH3COCH3+H<=>CH3COCH2+H2 +9.8000000E+005 +2.4300000E+000 +5.1600000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +CH3COCH3+O<=>CH3COCH2+OH +5.1300000E+011 +2.1100000E-001 +4.8900000E+003 !\AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: +CH3COCH3+CH3<=>CH3COCH2+CH4 +3.9600000E+011 +0.0000000E+000 +9.7840000E+003 !\AUTHOR: !\REF:S. Pichon, Combustion and Flame (2009) 156(2) 494504. !\COMMENT: +CH3COCH3+CH3O<=>CH3COCH2+CH3OH +4.3400000E+011 +0.0000000E+000 +6.4600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +CH3COCH3+O2<=>CH3COCH2+HO2 +6.0300000E+013 +0.0000000E+000 +4.8500000E+004 !\AUTHOR: !\REF:A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN !\COMMENT: +CH3COCH3+HO2<=>CH3COCH2+H2O2 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO ETHANE !\COMMENT: WARNING: BAD ANALOGY? +CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO ETHANE !\COMMENT: WARNING: BAD ANALOGY? +CH3COCH3+CH3COCH2O2<=>CH3COCH2+C3KET21 +1.0000000E+011 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+HO2 \A \N \EA +!___________________________________________________________________________________________________________ +CH3COCH2+HO2<=>CH3COCH2O+OH +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: WARNING: DEFINITELY WRONG REFERENCE +CH3COCH2+CH3O2<=>CH3COCH2O+CH3O +1.2050000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: WARNING: DEFINITELY WRONG REFERENCE +CH3COCH2O<=>CH3CO+CH2O +5.8720000E+020 -2.4218000E+000 +1.0535800E+004 !\AUTHOR: !\REF: A-FACTOR BY ANALOGY WITH C2H5+CH2O<=>NC3H7O AND EA FROM DHRXN AND IP., H. J. CURRAN, INT. J. CHEM. KINET. 38 (4) (2006) 250-275. +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +CH3COCH2+O2<=>CH3COCH2O2 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +CH2CO+CH3<=>CH3COCH2 +1.7600000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: +CH2O+CH3COCH2O2<=>HCO+C3KET21 +1.2880000E+011 +0.0000000E+000 +9.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +HO2+CH3COCH2O2<=>C3KET21+O2 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CH3COCH3 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H3CHO +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+HCO<=>C2H3CHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H3CHO+H<=>C2H3CO+H2 +1.3400000E+013 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:BASED ON CH3CHO+H !\COMMENT: +C2H3CHO+O<=>C2H3CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:BASED ON CH3CHO+H !\COMMENT: +C2H3CHO+OH<=>C2H3CO+H2O +9.2400000E+006 +1.5000000E+000 -9.6200000E+002 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: +C2H3CHO+O2<=>C2H3CO+HO2 +1.0050000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: +C2H3CHO+HO2<=>C2H3CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: +C2H3CHO+CH3<=>C2H3CO+CH4 +2.6080000E+006 +1.7800000E+000 +5.9110000E+003 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: +C2H3CHO+C2H3<=>C2H3CO+C2H4 +1.7400000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE. !\COMMENT: +C2H3CHO+CH3O<=>C2H3CO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+CH3O !\COMMENT: +C2H3CHO+CH3O2<=>C2H3CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+CO<=>C2H3CO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: WARNING: WOULD THIS BE BETTER DEFINED IN OTHER DIRECTION? +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: CH3COCH3 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H5CHO +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H5+HCO<=>C2H5CHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C2H5CHO+H<=>C2H5CO+H2 +4.0000000E+013 +0.0000000E+000 +4.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+H !\COMMENT: +C2H5CHO+O<=>C2H5CO+OH +5.0000000E+012 +0.0000000E+000 +1.7900000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+O !\COMMENT: +C2H5CHO+OH<=>C2H5CO+H2O +2.6900000E+010 +7.6000000E-001 -3.4000000E+002 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +C2H5CHO+CH3<=>C2H5CO+CH4 +2.6080000E+006 +1.7800000E+000 +5.9110000E+003 !\AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: +C2H5CHO+HO2<=>C2H5CO+H2O2 +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 !\COMMENT: +C2H5CHO+CH3O<=>C2H5CO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF: ANALOGY WITH CH3CHO+CH3O !\COMMENT: +C2H5CHO+CH3O2<=>C2H5CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 !\COMMENT: +C2H5CHO+C2H5<=>C2H5CO+C2H6 +1.0000000E+012 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT: +C2H5CHO+C2H5O<=>C2H5CO+C2H5OH +6.0260000E+011 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT: +C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: +C2H5CHO+O2<=>C2H5CO+HO2 +1.0050000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: +C2H5CHO+C2H3<=>C2H5CO+C2H4 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF: ANALOGY WITH ACETALDEHYDE !\COMMENT: +C2H5CHO+NC3H7<=>C2H5CO+C3H8 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: +C2H5CHO+IC3H7<=>C2H5CO+C3H8 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: +C2H5CHO+C3H5-A<=>C2H5CO+C3H6 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +C2H5+CO<=>C2H5CO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: WARNING: WOULD THIS BE BETTER DEFINED IN OTHER DIRECTION? +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: C2H5CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!\END_KINETICS_MODULE: \C3 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\KINETICS_MODULE: \C4 +!\MODCOMMENTS: THERE IS LOTS OF CROSSOVER BETWEEN C4H7/C4H9 RADICALS AND THEIR RO2/RO PRODUCTS. A FULL C4 MECHANISM IS LIKELY REQUIRED AT ALL TIMES IF SIMULATING ANY OF THE ALKANE/ALKENE ISOMERS +!\MODWARNINGS: KPS, 22/07/2015 REATIONS OF C4H7O12-4\C4H7O13-4\C4H7O23-1 FROM KUIWENS "OTHER DECOMPOSITIONS" IN C6/C7 MECHANISM HAVE BEEN MOVED TO THE \C4_CYC_ETH PART OF THIS MECAHNISM. KUIWEN AND I NEED TO TALK ABOUT THIS +!\MODSUBMECHS: +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H10 +!\MECHCOMMENTS: +!\MECHWARNINGS: SOMEONE HAS UPDATED PC4H9 AND SC4H9 THERMAL DECOMPOSITIONS SINCE MECHANISM ASSEMBLY BEGAN. THIS ALTERATION MUST BE ADDRESSED BEFORE MECHANISM IS FINALISED. KPS 31/07/2015 +!\MECHWARNINGS: SOMEONE HAS REMOVED THE REACTIONS C4H8OOH1-2<=>C4H8-1+HO2 C4H8OOH2-1<=>C4H8-1+HO2 C4H8OOH2-3<=>C4H8-2+HO2 OUT OF BASEMECH2907 MUST BE ADDRESSED BEFORE FINALISATION +!\MECHWARNINGS: COMMENTS ON RATE CONSTANTS IN USE IN C4 LTC ARE NOT VERY DETAILED. CAN WE IMPROVE UPON THIS? +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C4H10(+M)<=>C2H5+C2H5(+M) +1.3550000E+037 -6.0360000E+000 +9.2929000E+004 !\AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT: +LOW / +4.7200000E+018 +0.0000000E+000 +4.9578000E+004 / !LOW-PRESSURE-LIMIT +TROE / +7.9980000E-002 +1.0000000E-020 +3.2430000E+004 +4.8580000E+003 / !TROE PARAMETERS +C4H10(+M)<=>NC3H7+CH3(+M) +6.6000000E+052 -1.0626000E+001 +1.0033000E+005 !\AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT: +LOW / +5.3400000E+017 +0.0000000E+000 +4.2959000E+004 / !LOW-PRESSURE-LIMIT +TROE / +9.5020000E-002 +1.0000000E-020 +5.3480000E+003 +4.3260000E+003 / !TROE PARAMETERS +C4H10<=>PC4H9+H +4.8000000E+040 -7.0600000E+000 +1.1530200E+005 !\AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) !\COMMENT: WARNING: WHAT IS SOURCE OF P-DEPENDENCE? +PLOG / +1.0000000E-002 +4.4500000E+090 -2.1910000E+001 +1.4056400E+005 / +PLOG / +1.0000000E-001 +4.6300000E+076 -1.7640000E+001 +1.3466900E+005 / +PLOG / +1.0000000E+000 +4.9400000E+058 -1.2320000E+001 +1.2543500E+005 / +PLOG / +1.0000000E+001 +4.8000000E+040 -7.0600000E+000 +1.1530200E+005 / +PLOG / +1.0000000E+002 +1.4900000E+027 -3.1500000E+000 +1.0732300E+005 / +C4H10<=>SC4H9+H +8.5200000E+038 -6.5800000E+000 +1.1055600E+005 !\AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) !\COMMENT: WARNING: WHAT IS SOURCE OF P-DEPENDENCE? +PLOG / +1.0000000E-002 +3.1000000E+088 -2.1240000E+001 +1.3635500E+005 / +PLOG / +1.0000000E-001 +4.3400000E+073 -1.6760000E+001 +1.2959000E+005 / +PLOG / +1.0000000E+000 +7.3900000E+055 -1.1520000E+001 +1.2019900E+005 / +PLOG / +1.0000000E+001 +8.5200000E+038 -6.5800000E+000 +1.1055600E+005 / +PLOG / +1.0000000E+002 +5.4000000E+026 -3.0500000E+000 +1.0331300E+005 / +!\WARNING: THESE REACTIONS CHANGED WHEN ASSEMBLING MASTER MECHANISM. ABOVE P-DEPENDENT RATE CONSTANTS NOW IN BASMECH2907_C7.INP. CLARIFY WITH KZ +!\WARNING:PC4H9+H<=>C4H10 3.610E+013 0.000 0.0 +!\WARNING:SC4H9+H<=>C4H10 3.610E+013 0.000 0.0 +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_H_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C4H10+H<=>PC4H9+H2 +3.4900000E+005 +2.6900000E+000 +6.4500000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +C4H10+O2<=>PC4H9+HO2 +6.0000000E+013 +0.0000000E+000 +5.2340000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: WARNING: SOURCE IS UNCLEAR +C4H10+O<=>PC4H9+OH +1.1300000E+014 +0.0000000E+000 +7.8500000E+003 !\AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) !\COMMENT: +C4H10+OH<=>PC4H9+H2O +1.0540000E+010 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 19491955 !\COMMENT: +C4H10+HO2<=>PC4H9+H2O2 +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: +C4H10+CH3<=>PC4H9+CH4 +9.0400000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +C4H10+CH3O<=>PC4H9+CH3OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: +C4H10+CH3O2<=>PC4H9+CH3O2H +1.3860000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL +C4H10+O2CHO<=>PC4H9+HO2CHO +1.6800000E+013 +0.0000000E+000 +2.0440000E+004 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT: +C4H10+C2H5<=>PC4H9+C2H6 +1.5800000E+011 +0.0000000E+000 +1.2300000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: +C4H10+C2H3<=>PC4H9+C2H4 +1.0000000E+012 +0.0000000E+000 +1.8000000E+004 !\AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) !\COMMENT: +C4H10+C2H5O<=>PC4H9+C2H5OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:ANOLOGY TO CH3O !\COMMENT: +C4H10+C2H5O2<=>PC4H9+C2H5O2H +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL +C4H10+CH3CO3<=>PC4H9+CH3CO3H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+C3H5-A<=>PC4H9+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: +C4H10+NC3H7O2<=>PC4H9+NC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+IC3H7O2<=>PC4H9+IC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+PC4H9<=>SC4H9+C4H10 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF: WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: +C4H10+PC4H9O2<=>PC4H9+PC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+SC4H9O2<=>PC4H9+SC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+IC4H9O2<=>PC4H9+IC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+TC4H9O2<=>PC4H9+TC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+H<=>SC4H9+H2 +2.6000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +C4H10+O2<=>SC4H9+HO2 +4.0000000E+013 +0.0000000E+000 +4.9800000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: +C4H10+O<=>SC4H9+OH +5.6200000E+013 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) !\COMMENT: +C4H10+OH<=>SC4H9+H2O +9.3400000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 19491955 !\COMMENT: +C4H10+HO2<=>SC4H9+H2O2 +1.2640000E+002 +3.3700000E+000 +1.3720000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: +C4H10+CH3<=>SC4H9+CH4 +3.0200000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +C4H10+CH3O<=>SC4H9+CH3OH +6.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: +C4H10+CH3O2<=>SC4H9+CH3O2H +2.0370000E+001 +3.5800000E+000 +1.4810000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL +C4H10+O2CHO<=>SC4H9+HO2CHO +1.1200000E+013 +0.0000000E+000 +1.7690000E+004 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT: +C4H10+C2H5<=>SC4H9+C2H6 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: +C4H10+C2H3<=>SC4H9+C2H4 +8.0000000E+011 +0.0000000E+000 +1.6800000E+004 !\AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) !\COMMENT: +C4H10+C2H5O<=>SC4H9+C2H5OH +6.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:ANOLOGY TO CH3O !\COMMENT: +C4H10+C2H5O2<=>SC4H9+C2H5O2H +1.2640000E+002 +3.3700000E+000 +1.3720000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: +C4H10+CH3CO3<=>SC4H9+CH3CO3H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:!\WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE AUGUST 1988 !\COMMENT: +C4H10+C3H5-A<=>SC4H9+C3H6 +3.1600000E+011 +0.0000000E+000 +1.6400000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: +C4H10+NC3H7O2<=>SC4H9+NC3H7O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+IC3H7O2<=>SC4H9+IC3H7O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+PC4H9O2<=>SC4H9+PC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+SC4H9O2<=>SC4H9+SC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+IC4H9O2<=>SC4H9+IC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +C4H10+TC4H9O2<=>SC4H9+TC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+HO2 \A \N \EA +!___________________________________________________________________________________________________________ +PC4H9+HO2<=>PC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +CH3O2+PC4H9<=>CH3O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9+HO2<=>SC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9+CH3O2<=>CH3O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +C2H5+CH3CHO<=>SC4H9O +3.3300000E+010 +0.0000000E+000 +6.3970000E+003 !\AUTHOR: !\REF:Henry J. Curran International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R+O2 \A \N \EA +!___________________________________________________________________________________________________________ +PC4H9+O2<=>C4H8-1+HO2 +8.3700000E-001 +3.5900000E+000 +1.1960000E+004 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: +PC4H9+O2<=>PC4H9O2 +6.8650000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi !\COMMENT: +SC4H9+O2<=>C4H8-1+HO2 +5.3500000E-001 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: +SC4H9+O2<=>C4H8-2+HO2 +1.0700000E+000 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: +SC4H9+O2<=>SC4H9O2 +3.4870000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \PC4H9O2 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA +!___________________________________________________________________________________________________________ +PC4H9O2+H2<=>PC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: +PC4H9O2+HO2<=>PC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: +PC4H9O2+H2O2<=>PC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\COMMENT: +PC4H9O2+CH4<=>PC4H9O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: +PC4H9O2+CH3OH<=>PC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: +PC4H9O2+CH2O<=>PC4H9O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: +PC4H9O2+C2H6<=>PC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +PC4H9O2+C2H4<=>PC4H9O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: +PC4H9O2+C3H6<=>PC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF:ANALOGY TO C3H6+HO2 !\COMMENT: +PC4H9O2+C2H5CHO<=>PC4H9O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +PC4H9O2+C2H3CHO<=>PC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +PC4H9O2+CH3<=>PC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +PC4H9O2+C2H5<=>PC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +PC4H9O2+IC3H7<=>PC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +PC4H9O2+NC3H7<=>PC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +PC4H9O2+C3H5-A<=>PC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +PC4H9O2+PC4H9<=>PC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +PC4H9O2+SC4H9<=>PC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +PC4H9O2+C4H71-3<=>PC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \KHP_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +PC4H9O2H<=>PC4H9O+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +PC4H9O2+CH3O2=>PC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED +PC4H9O2+CH3CO3=>PC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED +PC4H9O2+C2H5O2=>PC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED +PC4H9O2+NC3H7O2=>PC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED +PC4H9O2+IC3H7O2=>PC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED +PC4H9O2+PC4H9O2=>PC4H9O+PC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED +PC4H9O2+SC4H9O2=>PC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2_QOOH \A \N \EA +!___________________________________________________________________________________________________________ +PC4H9O2<=>C4H8OOH1-2 +4.0090000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 2.005E+008 1.100 30100.0 +PC4H9O2<=>C4H8OOH1-3 +1.3600000E+007 +1.3000000E+000 +1.8200000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 6.798E+006 1.300 18200.0 +PC4H9O2<=>C4H8OOH1-4 +1.2330000E+006 +1.5000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.111E+005 1.500 20000.0 +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +PC4H9O2<=>C4H8-1+HO2 +1.2580000E+008 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \SC4H9O2 +!=========================================================================================================== +IC3H7O2+PC4H9<=>IC3H7O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+PC4H9<=>NC3H7O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+PC4H9<=>SC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC3H7O2+SC4H9<=>IC3H7O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +NC3H7O2+SC4H9<=>NC3H7O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA +!___________________________________________________________________________________________________________ +SC4H9O2+H2<=>SC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: +SC4H9O2+HO2<=>SC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+CH2O<=>SC4H9O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: +SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: +SC4H9O2+C2H6<=>SC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +SC4H9O2+C2H5CHO<=>SC4H9O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +SC4H9O2+C3H6<=>SC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF:ANALOGY TO C3H6+HO2 !\COMMENT: +SC4H9O2+C2H4<=>SC4H9O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: +SC4H9O2+CH3OH<=>SC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: +SC4H9O2+C2H3CHO<=>SC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +SC4H9O2+CH4<=>SC4H9O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: +SC4H9O2+H2O2<=>SC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\COMMENT: +SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +SC4H9O2+CH3O2=>SC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+CH3CO3=>SC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+NC3H7O2=>SC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+IC3H7O2=>SC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+SC4H9O2=>SC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+C2H5O2=>SC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +SC4H9O2+CH3<=>SC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+C2H5<=>SC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+IC3H7<=>SC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+NC3H7<=>SC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+SC4H9<=>SC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+C3H5-A<=>SC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +SC4H9O2+C4H71-3<=>SC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \KHP_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +SC4H9O+OH<=>SC4H9O2H +1.0000000E+015 -8.0000000E-001 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2+QOOH \A \N \EA +!___________________________________________________________________________________________________________ +SC4H9O2<=>C4H8OOH2-1 +1.4580000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.862E+008 1.100 33500.0 +SC4H9O2<=>C4H8OOH2-3 +1.7160000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 8.580E+008 0.900 29500.0 +SC4H9O2<=>C4H8OOH2-4 +1.4390000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.795E+006 1.400 20800.0 +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2+ALKENE_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +SC4H9O2<=>C4H8-1+HO2 +5.1300000E+009 +1.0000000E+000 +3.0400000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \QOOH_ALKENE_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \QOOH_CYC_ETH_OH \A \N \EA +!___________________________________________________________________________________________________________ +C4H8OOH1-2<=>C4H8O1-2+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: +C4H8OOH1-3<=>C4H8O1-3+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: +C4H8OOH1-4<=>C4H8O1-4+OH +1.7200000E+008 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: +C4H8OOH2-4<=>C4H8O1-3+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \C4_CYC_ETH +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \LUMPED_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C4H8O1-2+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-2+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-2+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-2+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-2+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-2+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-3+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-3+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-3+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-3+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-3+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-3+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-4+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-4+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-4+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-4+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-4+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O1-4+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O2-3+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O2-3+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O2-3+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O2-3+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O2-3+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +C4H8O2-3+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C4_CYC_ETH +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \QOOH_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +C4H8OOH1-3=>OH+CH2O+C3H6 +1.2300000E+009 +1.3000000E+000 +2.4900000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: +C4H8OOH2-4=>OH+CH3CHO+C2H4 +3.0800000E+008 +1.5000000E+000 +2.3500000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \QOOH+O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C4H8OOH1-2+O2<=>C4H8OOH1-2O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-3+O2<=>C4H8OOH1-3O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-4+O2<=>C4H8OOH1-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-1+O2<=>C4H8OOH2-1O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-3+O2<=>C4H8OOH2-3O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-4+O2<=>C4H8OOH2-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +C4H8OOH1-2O2<=>C4H72-1OOH+HO2 +2.5400000E+010 +8.0400000E-001 +3.0098500E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-3O2<=>C4H71-4OOH+HO2 +5.1300000E+009 +1.0000000E+000 +3.0400000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-3O2<=>C4H72-1OOH+HO2 +2.5400000E+010 +8.0400000E-001 +3.0098500E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-4O2<=>C4H71-4OOH+HO2 +1.4400000E+007 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-3O2<=>C4H71-3OOH+HO2 +5.1300000E+009 +1.0000000E+000 +3.0400000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-4O2<=>C4H71-3OOH+HO2 +1.4400000E+007 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \O2QOOH_POOH \A \N \EA +!___________________________________________________________________________________________________________ +C4H8OOH1-2O2<=>C4H71-3,4OOH +1.4400000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-2O2<=>C4H72-3,4OOH +1.7200000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-2O2<=>NC4KET12+OH +2.4400000E+007 +1.6000000E+000 +2.7900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-3O2<=>C4H71-2,4OOH +1.4600000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-3O2<=>C4H72-1,3OOH +1.7200000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-3O2<=>NC4KET13+OH +1.0900000E+004 +2.4000000E+000 +1.9900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH1-4O2<=>C4H72-1,4OOH +1.3600000E+007 +1.3000000E+000 +1.8200000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +DUP +C4H8OOH1-4O2<=>C4H72-1,4OOH +4.0100000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +DUP +C4H8OOH1-4O2<=>NC4KET14+OH +4.8000000E+003 +1.7000000E+000 +1.6600000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-1O2<=>C4H72-3,4OOH +1.7200000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-1O2<=>C4H71-3,4OOH +1.2300000E+006 +1.5000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-1O2<=>NC4KET21+OH +2.7600000E+008 +1.2000000E+000 +2.5700000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-3O2<=>C4H71-2,3OOH +1.4600000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +DUP +C4H8OOH2-3O2<=>C4H71-2,3OOH +1.4400000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +DUP +C4H8OOH2-3O2<=>NC4KET23+OH +1.7500000E+006 +1.7000000E+000 +2.6000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-4O2<=>C4H71-2,4OOH +1.2300000E+006 +1.5000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-4O2<=>C4H72-1,3OOH +4.0100000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H8OOH2-4O2<=>NC4KET24+OH +5.7900000E+001 +2.9000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \POOH_PRODUCTS1 \A \N \EA +!___________________________________________________________________________________________________________ +C4H71-3,4OOH<=>C4H7O1-3OOH-4+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-3,4OOH<=>C4H7O1-4OOH-2+OH +1.7200000E+009 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-3,4OOH<=>C4H7O2-3OOH-1+OH +6.9900000E+009 +8.1500000E-001 +9.7883000E+003 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-3,4OOH<=>C4H7O1-3OOH-2+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-2,4OOH<=>C4H7O1-2OOH-4+OH +2.3500000E+010 +6.8000000E-001 +1.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-2,4OOH<=>C4H7O1-4OOH-2+OH +1.7200000E+009 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-1,3OOH<=>C4H7O1-2OOH-3+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-1,3OOH<=>C4H7O2-3OOH-1+OH +6.9900000E+009 +8.1500000E-001 +9.7883000E+003 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-1,4OOH<=>C4H7O1-2OOH-4+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-1,4OOH<=>C4H7O1-3OOH-4+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-2,3OOH<=>C4H7O1-2OOH-3+OH +2.3500000E+010 +6.8000000E-001 +1.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-2,3OOH<=>C4H7O1-3OOH-2+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-3,4OOH=>C2H4+OH+HO2CH2CHO +1.2300000E+009 +1.3000000E+000 +2.4900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \POOH_PRODUCTS2 \A \N \EA +!___________________________________________________________________________________________________________ +C4H72-3,4OOH<=>C4H72-1OOH+HO2 +2.5680000E+011 +5.3800000E-001 +1.5324700E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!C4H71-1,2OOH<=>NC4KET12+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-2,4OOH<=>C4H71-4OOH+HO2 +2.6700000E+011 +5.0000000E-001 +1.5800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-1,3OOH<=>C4H72-1OOH+HO2 +2.5680000E+011 +5.3800000E-001 +1.5324700E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-1,3OOH<=>C4H71-3OOH+HO2 +6.0300000E+009 +9.5000000E-001 +1.5200000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!C4H71-1,3OOH<=>NC4KET13+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-1,4OOH<=>C4H71-4OOH+HO2 +2.5680000E+011 +5.3800000E-001 +1.5324700E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!C4H72-1,2OOH<=>NC4KET21+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-2,3OOH<=>C4H71-3OOH+HO2 +6.0300000E+009 +9.5000000E-001 +1.5200000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H72-1,4OOH<=>C4H72-1OOH+HO2 +2.6700000E+011 +5.0000000E-001 +1.5800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!C4H71-1,4OOH<=>NC4KET14+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!C4H72-2,3OOH<=>NC4KET23+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!C4H72-2,4OOH<=>NC4KET24+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \ALKENEKHP_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +C4H72-1OOH=>CH2O+C3H5-S+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!16_03 !C4H71-4OOH=>CH2O+C3H5-A+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-3OOH=>C2H3CHO+CH3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +C4H71-3OOH=>CH3CHO+C2H3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \KHP_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +NC4KET12=>C2H5CHO+HCO+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: +NC4KET13=>CH3CHO+CH2CHO+OH +1.0500000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: EA+1.4K,20140430 KWZ +NC4KET14=>CH2CH2CHO+CH2O+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: +NC4KET21=>CH2O+C2H5CO+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: +NC4KET23=>CH3CHO+CH3CO+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: +NC4KET24=>CH2O+CH3COCH2+OH +1.5000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: EA+1K,20140430 KWZ +HO2CH2CHO=>CH2O+HCO+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C4H10 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \IC4H10 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +IC4H10(+M)<=>CH3+IC3H7(+M) +2.5200000E+031 -4.1020000E+000 +9.1495000E+004 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT: +LOW / +2.4100000E+019 +0.0000000E+000 +5.2576000E+004 / !LOW-PRESSURE-LIMIT +TROE / +3.6620000E-001 +8.1530000E+002 +6.0790000E+001 +1.0000000E+020 / !TROE PARAMETERS +IC4H10<=>TC4H9+H +2.5100000E+098 -2.3810000E+001 +1.4530000E+005 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. !\COMMENT: +IC4H10<=>IC4H9+H +9.8500000E+095 -2.3110000E+001 +1.4760000E+005 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H10+CH3<=>IC4H9+CH4 +1.3600000E+000 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: +IC4H10+H<=>IC4H9+H2 +1.8100000E+006 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: +IC4H10+OH<=>IC4H9+H2O +6.6540000E+004 +2.6650000E+000 -1.6890000E+002 !\AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. !\COMMENT: +IC4H10+C2H5<=>IC4H9+C2H6 +1.5100000E+012 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ALLARA AND SHAW ANALOG !\COMMENT: +IC4H10+HO2<=>IC4H9+H2O2 +6.1200000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: +IC4H10+O<=>IC4H9+OH +4.0460000E+007 +2.0340000E+000 +5.1360000E+003 !\AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: +IC4H10+CH3O<=>IC4H9+CH3OH +4.8000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+CH3O !\COMMENT: +IC4H10+O2<=>IC4H9+HO2 +9.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: +IC4H10+CH3O2<=>IC4H9+CH3O2H +2.0790000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: +IC4H10+C2H5O2<=>IC4H9+C2H5O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) !\COMMENT: +IC4H10+CH3CO3<=>IC4H9+CH3CO3H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +IC4H10+NC3H7O2<=>IC4H9+NC3H7O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +IC4H10+IC3H7O2<=>IC4H9+IC3H7O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +IC4H10+IC4H9O2<=>IC4H9+IC4H9O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +IC4H10+TC4H9O2<=>IC4H9+TC4H9O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +IC4H10+O2CHO<=>IC4H9+HO2CHO +2.5200000E+013 +0.0000000E+000 +2.0440000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H +2.2500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: +IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H +2.2500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: +IC4H10+H<=>TC4H9+H2 +6.0200000E+005 +2.4000000E+000 +2.5830000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: +IC4H10+CH3<=>TC4H9+CH4 +9.0400000E-001 +3.4600000E+000 +4.5980000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: +IC4H10+OH<=>TC4H9+H2O +2.9250000E+004 +2.5310000E+000 -1.6590000E+003 !\AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. !\COMMENT: +IC4H10+C2H5<=>TC4H9+C2H6 +1.0000000E+011 +0.0000000E+000 +7.9000000E+003 !\AUTHOR: !\REF:FROM ISOBUTYL RATE !\COMMENT: +IC4H10+HO2<=>TC4H9+H2O2 +4.3320000E+002 +3.0100000E+000 +1.2090000E+004 !\AUTHOR: !\REF: X0.666 !\COMMENT: WARNING. SOURCE UNCLEAR +IC4H10+O<=>TC4H9+OH +1.9680000E+005 +2.4020000E+000 +1.1500000E+003 !\AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: +IC4H10+CH3O<=>TC4H9+CH3OH +1.9000000E+010 +0.0000000E+000 +2.8000000E+003 !\AUTHOR: !\REF:TAMURA ESTIMATE !\COMMENT: +IC4H10+O2<=>TC4H9+HO2 +1.0000000E+013 +0.0000000E+000 +4.8200000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: +IC4H10+O2CHO<=>TC4H9+HO2CHO +2.8000000E+012 +0.0000000E+000 +1.6010000E+004 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT: +IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: +IC4H10+CH3O2<=>TC4H9+CH3O2H +1.3660000E+002 +3.1200000E+000 +1.3190000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: +IC4H10+C2H5O2<=>TC4H9+C2H5O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: +IC4H10+CH3CO3<=>TC4H9+CH3CO3H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: +IC4H10+NC3H7O2<=>TC4H9+NC3H7O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: +IC4H10+IC3H7O2<=>TC4H9+IC3H7O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: +IC4H10+IC4H9O2<=>TC4H9+IC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: +IC4H10+TC4H9O2<=>TC4H9+TC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: +IC4H10+IC4H9<=>TC4H9+IC4H10 +2.5000000E+010 +0.0000000E+000 +7.9000000E+003 !\AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ISOMERISATION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H9<=>TC4H9 +3.5600000E+010 +8.8000000E-001 +3.4600000E+004 !\AUTHOR: !\REF:D.M. Matheu, W.H. Green, J.M. Grenda, Int. J. Chem. Kin. 2003 Volume 35, Issue 3, 2003, Pages: 95119 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H9<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\ FROM K. ZHANG ESTIMATED !\COMMENT: +PLOG / +1.0000000E-001 +3.1500000E+041 -9.5000000E+000 +3.3486000E+004 / +PLOG / +1.0000000E+000 +6.7500000E+044 -1.0070000E+001 +3.7209000E+004 / +PLOG / +1.0000000E+001 +7.7900000E+044 -9.7000000E+000 +3.9751000E+004 / +PLOG / +1.0000000E+002 +3.6100000E+039 -7.7800000E+000 +3.9583000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_RO2 \A \N \EA +!___________________________________________________________________________________________________________ +TC4H9+HO2<=>TC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +TC4H9+CH3O2<=>TC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +TC4H9+NC3H7O2<=>TC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +TC4H9+SC4H9O2<=>TC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +TC4H9+PC4H9O2<=>TC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +TC4H9+IC3H7O2<=>TC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H9+HO2<=>IC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H9+CH3O2<=>IC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H9+NC3H7O2<=>IC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H9+SC4H9O2<=>IC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H9+PC4H9O2<=>IC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H9+IC3H7O2<=>IC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \TC4H9O +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +CH3COCH3+CH3<=>TC4H9O +1.5000000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2 \A \N \EA +!___________________________________________________________________________________________________________ +TC4H9O+O2<=>IC4H8O+HO2 +8.1000000E+011 +0.0000000E+000 +4.7000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \TC4H9O +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \IC4H9O +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H9O+H<=>IC3H7CHO+H2 +1.9900000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: +IC4H9O+O2<=>IC3H7CHO+HO2 +1.9300000E+011 +0.0000000E+000 +1.6600000E+003 !\AUTHOR: !\REF:!\ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). !\COMMENT: +IC4H9O+O<=>IC3H7CHO+OH +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: +IC4H9O+OH<=>IC3H7CHO+H2O +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: +IC4H9O+HO2<=>IC3H7CHO+H2O2 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: +IC4H9O+CH3<=>IC3H7CHO+CH4 +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +!___________________________________________________________________________________________________________ +IC3H7CHO+H<=>IC4H9O +1.0000000E+012 +0.0000000E+000 +5.8600000E+003 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT: +CH2O+IC3H7<=>IC4H9O +5.0000000E+010 +0.0000000E+000 +2.3300000E+003 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \IC4H9O +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +TC3H6CHO+H<=>IC3H7CHO +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: +SC4H7OH-I<=>IC3H7CHO +8.5900000E+011 +3.1800000E-001 +5.5900000E+004 !\AUTHOR: !\REF: AUTOMERIZATION OF 1-PROPENOL (CH3CHCHOH) TO PROPANAL (C2H5CHO) !\COMMENT: +IC3H7+HCO<=>IC3H7CHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +IC4H8O<=>IC3H7CHO +4.1800000E+013 +0.0000000E+000 +5.2720000E+004 !\AUTHOR: !\REF: X 2.0 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +IC3H7CHO+HO2<=>IC3H7CO+H2O2 +3.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: +IC3H7CHO+CH3<=>IC3H7CO+CH4 +3.9800000E+012 +0.0000000E+000 +8.7000000E+003 !\AUTHOR: !\REF:BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 !\COMMENT: +IC3H7CHO+O<=>IC3H7CO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. !\COMMENT: +IC3H7CHO+O2<=>IC3H7CO+HO2 +4.0000000E+013 +0.0000000E+000 +3.7600000E+004 !\AUTHOR: !\REF:!\BALDWIN, R.R. ET AL. J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 !\COMMENT: +IC3H7CHO+OH<=>IC3H7CO+H2O +2.6900000E+010 +7.6000000E-001 -3.4000000E+002 !\AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\COMMENT: +IC3H7CHO+H<=>IC3H7CO+H2 +2.6000000E+012 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: +IC3H7CHO+OH<=>IC3H6CHO+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: +IC3H7CHO+HO2<=>IC3H6CHO+H2O2 +2.7400000E+004 +2.5500000E+000 +1.5500000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: +IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H +4.7600000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: +TC3H6CHO+H2<=>IC3H7CHO+H +2.1600000E+005 +2.3800000E+000 +1.8990000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: +IC3H7CHO+HO2<=>TC3H6CHO+H2O2 +8.0000000E+010 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:SYMP. INTL. COMB. PROC. 1979, 17, 525. !\COMMENT: +IC3H7CHO+OH<=>TC3H6CHO+H2O +1.6840000E+012 +0.0000000E+000 -7.8100000E+002 !\AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\COMMENT: +IC4H8O+OH<=>IC3H6CHO+H2O +7.5200000E+004 +2.4900000E+000 -1.4741000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: +IC4H8O+H<=>IC3H6CHO+H2 +8.7900000E+004 +2.6800000E+000 +2.9100000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: +IC4H8O+HO2<=>IC3H6CHO+H2O2 +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: +IC4H8O+CH3O2<=>IC3H6CHO+CH3O2H +1.2250000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: +IC4H8O+CH3<=>IC3H6CHO+CH4 +1.9930000E+001 +3.3700000E+000 +7.6340000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: +IC4H8O+O<=>IC3H6CHO+OH +1.4500000E+005 +2.4700000E+000 +8.7600000E+002 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: +IC4H8O+O2<=>IC3H6CHO+HO2 +1.5000000E+013 +0.0000000E+000 +5.0150000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \TC3H6CHO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +IC3H5CHO+H<=>TC3H6CHO +1.3000000E+013 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: +IC3H6CO+H<=>TC3H6CHO +1.3000000E+013 +0.0000000E+000 +4.8000000E+003 !\AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: +IC3H6CO+OH<=>IC3H7+CO2 +1.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ANALOGY TO 1C4H8+OH !\COMMENT: +IC3H6CO+OH<=>C3H6OH2-1+CO +2.0000000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_RH_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +TC3H6CHO+HO2<=>IC3H7CHO+O2 +3.6750000E+012 +0.0000000E+000 +1.3100000E+003 !\AUTHOR: !\REF:!\LOHDI, Z.H.; WALKER, R.W.; J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A+HO2) (X 0.5) !\COMMENT: +TC3H6CHO+CH3<=>IC3H5CHO+CH4 +3.0100000E+012 -3.2000000E-001 -1.3100000E+002 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +TC3H6CHO+CH2O<=>IC3H7CHO+HCO +2.5200000E+008 +1.9000000E+000 +1.8190000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: +TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 +4.7000000E+002 +3.3000000E+000 +1.9840000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_RO2 \A \N \EA +!___________________________________________________________________________________________________________ +TC3H6CHO+O2<=>TC3H6O2CHO +1.9900000E+017 -2.1000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT: +TC3H6O2CHO<=>IC3H5O2HCHO +6.0000000E+011 +0.0000000E+000 +2.9880000E+004 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT: +TC3H6O2CHO<=>TC3H6O2HCO +1.0000000E+011 +0.0000000E+000 +2.5750000E+004 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT: +IC3H5CHO+HO2<=>IC3H5O2HCHO +2.2300000E+011 +0.0000000E+000 +1.0600000E+004 !\AUTHOR: !\REF:SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +TC3H6OCHO+OH<=>TC3H6CHO+HO2 +2.0180000E+017 -1.2000000E+000 +2.1010000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+CH3 -->1-C4H8 TSANG 91 (PROPENE). !\COMMENT: +TC3H6OCHO<=>CH3COCH3+HCO +3.9800000E+013 +0.0000000E+000 +9.7000000E+003 !\AUTHOR: !\REF:CURRAN AND GAFFURI, 1995. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_OH_TERMINATION \A \N \EA +!___________________________________________________________________________________________________________ +TC3H6CHO+OH<=>IC3H6OHCHO +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C3H6OH2-1+HCO<=>IC3H6OHCHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:!\TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \IC3H5CHO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +IC3H5CHO+H<=>IC3H5CO+H2 +7.1474036E+005 +2.3567400E+000 +1.5771627E+003 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT: +IC3H5CHO+O2<=>IC3H5CO+HO2 +2.0000000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +IC3H5CHO+O<=>IC3H5CO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT: +IC3H5CHO+OH<=>IC3H5CO+H2O +6.1329900E+004 +2.6500000E+000 -4.5864000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: +IC3H5CHO+HO2<=>IC3H5CO+H2O2 +1.1773000E-004 +4.9196600E+000 +3.6842744E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: +IC3H5CHO+CH3<=>IC3H5CO+CH4 +1.2487900E+000 +3.6338600E+000 +4.3289348E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: +IC3H5CHO+H<=>IC3H4CHO-A+H2 +3.6400000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: +IC3H5CHO+O2<=>IC3H4CHO-A+HO2 +5.9600000E+019 -1.6700000E+000 +4.6192100E+004 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: +IC3H5CHO+OH<=>IC3H4CHO-A+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: +IC3H5CHO+O<=>IC3H4CHO-A+OH +5.2400000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: +IC3H5CHO+HO2<=>IC3H4CHO-A+H2O2 +3.0700000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: +IC3H5CHO+CH3<=>IC3H4CHO-A+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +IC3H5CO<=>C3H5-T+CO +1.2780000E+020 -1.8900000E+000 +3.4460000E+004 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT: +C3H4-A+HCO<=>IC3H4CHO-A +4.0209730E+004 +2.5181500E+000 +8.8475357E+003 !\AUTHOR: !\ REF: ANALOGY TO C3H4-A+CH3--->IC4H7 ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +IC3H7+CO<=>IC3H7CO +1.5000000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 !\COMMENT: +C2H3CHO+CH3<=>IC3H6CHO +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \IC3H5CHO +!=========================================================================================================== +!=========================================================================================================== +!\ENDSUBSPECIES: \TC3H6CHO +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \SC4H7OH-I +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_CAT_ISO \A \N \EA +!___________________________________________________________________________________________________________ +SC4H7OH-I+HO2<=>IC3H7CHO+HO2 +1.4900000E+005 +1.6700000E+000 +6.8100000E+003 !\AUTHOR: !\ KETO-ENOL ISOMERIZATIONS !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNKNOWN +SC4H7OH-I+HOCHO<=>IC3H7CHO+HOCHO +2.8100000E-002 +3.2860000E+000 -4.5090000E+003 !\AUTHOR: !\ KETO-ENOL ISOMERIZATIONS !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNKNOWN +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +SC4H7OH-I+H<=>IC4H6OH+H2 +7.2900000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: +SC4H7OH-I+O<=>IC4H6OH+OH +1.0500000E+012 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: +SC4H7OH-I+OH<=>IC4H6OH+H2O +4.3950169E+004 +2.6784100E+000 -8.2710300E+002 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: +SC4H7OH-I+HO2<=>IC4H6OH+H2O2 +2.9200000E-001 +4.1200000E+000 +1.2802000E+004 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: +SC4H7OH-I+CH3<=>IC4H6OH+CH4 +4.4200000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: +SC4H7OH-I+CH3O<=>IC4H6OH+CH3OH +1.6800000E+011 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: +SC4H7OH-I+CH3O2<=>IC4H6OH+CH3O2H +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +IC4H6OH+H=>CH3+C3H4-A+OH +4.0209730E+004 +2.5181500E+000 +8.8475357E+003 !\AUTHOR: !\ BUTENOL RADICAL DECOMPOSITION !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \SC4H7OH-I +!=========================================================================================================== +!=========================================================================================================== +!\ENDSUBSPECIES: \IC3H7CHO\IC4H8O +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +TC4H9+O2<=>IC4H8+HO2 +8.3700000E-001 +3.5900000E+000 +1.1960000E+004 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: +IC4H9+O2<=>IC4H8+HO2 +1.0700000E+000 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_RO2 \A \N \EA +!___________________________________________________________________________________________________________ +IC4H9+O2<=>IC4H9O2 +6.6946000E+013 -3.0000000E-001 -1.8720000E+002 !\AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 !\COMMENT: +TC4H9+O2<=>TC4H9O2 +6.6946000E+013 -3.0000000E-001 -1.8720000E+002 !\AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +IC4H9O2<=>IC4H8+HO2 +1.9400000E+008 +1.2700000E+000 +2.9600000E+004 !\AUTHOR: !\ ALL USE DEAN'S DATA FIRST TWO 2011, SECOND TWO 2013 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RO2_QOOH \A \N \EA +!___________________________________________________________________________________________________________ +IC4H9O2<=>IC4H8O2H-I +9.8200000E+007 +1.3000000E+000 +2.1500000E+004 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT: +IC4H9O2<=>IC4H8O2H-T +2.3100000E+009 +8.0000000E-001 +2.7100000E+004 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT: +TC4H9O2<=>TC4H8O2H-I +4.5210000E+009 +1.2000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \QOOH_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +IC4H8O2H-I<=>CC4H8O+OH +4.4700000E+011 +0.0000000E+000 +2.1900000E+004 !\AUTHOR: !\REF:GREEN 2003 !\COMMENT: +IC4H8O2H-I=>OH+CH2O+C3H6 +8.4510000E+015 -6.8000000E-001 +2.9170000E+004 !\AUTHOR: !\REF:GREEN 2003 !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \CC4H8O +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA 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\RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H9O2+HO2<=>IC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:ESTIMATE? !\COMMENT: +IC4H9O2+H2O2<=>IC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC4H9O2+H2<=>IC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: +IC4H9O2+CH4<=>IC4H9O2H+CH3 +1.1300000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC4H9O2+CH3OH<=>IC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC4H9O2+CH2O<=>IC4H9O2H+HCO +1.3000000E+011 +0.0000000E+000 +9.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC4H9O2+C2H6<=>IC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC4H9O2+C2H4<=>IC4H9O2H+C2H3 +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE: ANALOGY WITH C2H4+CH3O2 !\COMMENT: +IC4H9O2+C2H5OH<=>IC4H9O2H+PC2H4OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC4H9O2+C2H5OH<=>IC4H9O2H+SC2H4OH +4.2000000E+012 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC4H9O2+CH3CHO<=>IC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +IC4H9O2+C3H8<=>IC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC4H9O2+C3H8<=>IC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +IC4H9O2+C2H3CHO<=>IC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +IC4H9O2+C2H5CHO<=>IC4H9O2H+C2H5CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM +!=========================================================================================================== +!\SUBSPECIES: \TC4H9O2H +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +TC4H9O2H<=>TC4H9O+OH +5.9500000E+015 +0.0000000E+000 +4.2540000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +TC4H9O2+CH4<=>TC4H9O2H+CH3 +1.1300000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +TC4H9O2+C2H6<=>TC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +TC4H9O2+C3H8<=>TC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +TC4H9O2+C3H8<=>TC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +TC4H9O2+CH3OH<=>TC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +TC4H9O2+C2H5OH<=>TC4H9O2H+PC2H4OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +TC4H9O2+C2H5OH<=>TC4H9O2H+SC2H4OH +4.2000000E+012 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +TC4H9O2+CH3CHO<=>TC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +TC4H9O2+C2H3CHO<=>TC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +TC4H9O2+C2H5CHO<=>TC4H9O2H+C2H5CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +TC4H9O2+HO2<=>TC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:ESTIMATE? !\COMMENT: +TC4H9O2+H2O2<=>TC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +TC4H9O2+CH2O<=>TC4H9O2H+HCO +1.3000000E+011 +0.0000000E+000 +9.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: +TC4H9O2+C2H4<=>TC4H9O2H+C2H3 +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +TC4H9O2+H2<=>TC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: +TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \IC4H10 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \IC4H8 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +IC4H8<=>IC4H7-I1+H +7.7100000E+069 -1.6090000E+001 +1.4000000E+005 ! AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION +IC4H8<=>C3H5-T+CH3 +1.4200000E+093 -2.2790000E+001 +1.3382500E+005 ! AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION +PLOG / +1.0000000E-001 +1.2600000E+094 -2.2990000E+001 +1.3402400E+005 / +PLOG / +1.0000000E+000 +6.7600000E+093 -2.2510000E+001 +1.3793300E+005 / +PLOG / +3.5000000E+000 +3.1400000E+090 -2.1370000E+001 +1.3786600E+005 / +PLOG / +1.0000000E+001 +9.2000000E+085 -1.9940000E+001 +1.3649800E+005 / +PLOG / +3.5000000E+001 +6.0500000E+078 -1.7760000E+001 +1.3343700E+005 / +PLOG / +1.0000000E+002 +4.8700000E+071 -1.5650000E+001 +1.2991900E+005 / +IC4H8<=>IC4H7+H +4.6600000E+092 -2.2450000E+001 +1.2905900E+005 ! AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION +PLOG / +1.0000000E-001 +7.5100000E+095 -2.3380000E+001 +1.2921400E+005 / +PLOG / +1.0000000E+000 +3.5900000E+088 -2.0990000E+001 +1.2781300E+005 / +PLOG / +3.5000000E+000 +2.9600000E+082 -1.9120000E+001 +1.2545600E+005 / +PLOG / +1.0000000E+001 +2.1300000E+076 -1.7270000E+001 +1.2262900E+005 / +PLOG / +3.5000000E+001 +1.1300000E+068 -1.4820000E+001 +1.1841600E+005 / +PLOG / +1.0000000E+002 +4.7300000E+060 -1.2660000E+001 +1.1440400E+005 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H8+OH<=>IC4H7+H2O +4.3950169E+004 +2.6784100E+000 -8.2710300E+002 !\AUTHOR: !\REF: !\COMMENT: +IC4H8+OH<=>IC4H7-I1+H2O +1.0930095E+004 +2.8147700E+000 +1.1141999E+003 !AUTHOR: !REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY ! MULTIPLY BY 2 FROM THE CALCULATION +IC4H8+O2<=>IC4H7+HO2 +3.1200000E+013 +0.0000000E+000 +3.7450000E+004 !AUTHOR: !REF: YASUNAGA, PROC. COMBUST INST., 2009, 32, 453-460. INCREASED BY 40% AT 800-1000 K. +IC4H8+O2<=>IC4H7-I1+HO2 +2.0000000E+013 +0.0000000E+000 +6.2270000E+004 !AUTHOR: !REF: C-J CHEN AND J. W. BOZZELLI J. PHYS. CHEM. A, 2000, 104, 9715-9732. +IC4H8+H<=>IC4H7+H2 +7.2900000E+005 +2.4550000E+000 +4.3612000E+003 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 +IC4H8+H<=>IC4H7-I1+H2 +8.6210000E+002 +3.2500000E+000 +1.2166980E+004 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 +IC4H8+O<=>IC4H7+OH +1.0500000E+012 +7.0000000E-001 +5.8840000E+003 !AUTHOR: !REF: ANALOGY WITH C2H4 +IC4H8+O<=>IC4H7-I1+OH +1.2000000E+011 +7.0000000E-001 +8.9591000E+003 !AUTHOR: !REF: ANALOGY WITH C2H4 +IC4H8+HO2<=>IC4H7+H2O2 +2.9200000E-001 +4.1200000E+000 +1.2802000E+004 !AUTHOR: !REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) +IC4H8+HO2<=>IC4H7-I1+H2O2 +9.7038941E+004 +2.5489200E+000 +2.4733172E+004 !AUTHOR: !REF: C3 NUIG CALCULATION J.MENDES +IC4H8+CH3<=>IC4H7+CH4 +3.2000000E+012 +0.0000000E+000 +1.0000000E+004 !AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. +IC4H8+CH3<=>IC4H7-I1+CH4 +2.0000000E+012 +0.0000000E+000 +1.5000000E+004 !AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. +IC4H8+CH3O<=>IC4H7+CH3OH +1.6800000E+011 +0.0000000E+000 +2.6000000E+003 !AUTHOR: !REF: ANALOGY TO C3H6+CH3O +IC4H8+C3H5-A<=>IC4H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 +IC4H8+C3H5-S<=>IC4H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 +IC4H8+C3H5-T<=>IC4H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 +IC4H8+CH3O2<=>IC4H7+CH3O2H +1.5400000E-001 +4.4030000E+000 +1.3547200E+004 !AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 +IC4H8+CH3CO3<=>IC4H7+CH3CO3H +1.5400000E-001 +4.4030000E+000 +1.3547200E+004 !AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 +IC4H8+O2CHO<=>IC4H7+HO2CHO +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !AUTHOR: !REF:ANALOGY WITH RH+RO2 --> R+RO2H +IC4H9O2+IC4H8<=>IC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE +TC4H9O2+IC4H8<=>TC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE +PC4H9O2+IC4H8<=>PC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE +SC4H9O2+IC4H8<=>SC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE +IC3H7O2+IC4H8<=>IC3H7O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE +NC3H7O2+IC4H8<=>NC3H7O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE +IC4H7O+IC4H8<=>IC4H7OH+IC4H7 +2.7000000E+011 +0.0000000E+000 +4.0000000E+003 !AUTHOR: !REF:PITZ ESTIMATE +IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 !AUTHOR: !REF:CURRAN ESTIMATE +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RA_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7<=>IC4H7-I1 +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: +PLOG / +1.0000000E-001 +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 / +PLOG / +1.0000000E+000 +5.0000000E+051 -1.3020000E+001 +7.3300000E+004 / +PLOG / +1.0000000E+001 +9.7000000E+048 -1.1730000E+001 +7.3700000E+004 / +PLOG / +1.0000000E+002 +4.8600000E+044 -9.8400000E+000 +7.3400000E+004 / +C3H4-A+CH3<=>IC4H7 +4.0209700E+004 +2.5000000E+000 +8.8475000E+003 !\AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7+HO2<=>IC4H7O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / +PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / +PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / +PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / +PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / +IC4H7+HO2<=>IC4H7OOH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / +PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / +PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / +PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / +PLOG / +1.0000000E+002 +1.4400000E+032 -6.0100000E+000 +6.0536000E+003 / +IC4H7+HO2<=>IC3H5CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-002 +1.0900000E+000 +3.0100000E+000 -3.4211000E+003 / +PLOG / +1.0000000E-001 +6.3500000E+001 +2.5000000E+000 -2.3414000E+003 / +PLOG / +1.0000000E+000 +6.0500000E+005 +1.3900000E+000 +5.9510000E+002 / +PLOG / +1.0000000E+001 +3.1000000E+005 +1.5900000E+000 +2.6776000E+003 / +PLOG / +1.0000000E+002 +5.0700000E-005 +4.5900000E+000 +9.2750000E+002 / +IC4H7OOH<=>IC3H5CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-002 +1.9900000E+050 -1.2700000E+001 +5.3531900E+004 / +PLOG / +1.0000000E-001 +4.7200000E+047 -1.1500000E+001 +5.4360900E+004 / +PLOG / +1.0000000E+000 +1.5000000E+040 -8.8400000E+000 +5.3179200E+004 / +PLOG / +1.0000000E+001 +2.5400000E+028 -5.0000000E+000 +4.9919400E+004 / +PLOG / +1.0000000E+002 +1.4800000E+016 -1.1200000E+000 +4.5949300E+004 / +IC4H7OOH<=>IC4H7O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / +PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / +PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / +PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / +PLOG / +1.0000000E+002 +1.2800000E+027 -3.6100000E+000 +4.6333100E+004 / +IC4H7O<=>C3H5-T+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +7.2600000E+006 +1.8200000E-001 +1.7815500E+004 / +PLOG / +1.0000000E-002 +6.9700000E+016 -2.5000000E+000 +2.0878700E+004 / +PLOG / +1.0000000E-001 +6.6400000E+023 -4.2300000E+000 +2.3565000E+004 / +PLOG / +1.0000000E+000 +1.0700000E+026 -4.5600000E+000 +2.4622900E+004 / +PLOG / +1.0000000E+001 +6.5000000E+029 -5.3700000E+000 +2.6645000E+004 / +PLOG / +1.0000000E+002 +4.6300000E+031 -5.5900000E+000 +2.8915300E+004 / +PLOG / +1.0000000E+003 +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 / +IC4H7O<=>IC3H5OCH2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +3.1700000E+020 -4.1500000E+000 +1.2121300E+004 / +PLOG / +1.0000000E-002 +4.7900000E+024 -5.0300000E+000 +1.4606100E+004 / +PLOG / +1.0000000E-001 +1.9000000E+026 -5.1600000E+000 +1.6124400E+004 / +PLOG / +1.0000000E+000 +1.5100000E+028 -5.4000000E+000 +1.8165400E+004 / +PLOG / +1.0000000E+001 +2.4200000E+028 -5.1700000E+000 +1.9691200E+004 / +PLOG / +1.0000000E+002 +5.5700000E+024 -3.8600000E+000 +1.9395200E+004 / +PLOG / +1.0000000E+003 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 / +IC4H7O<=>IC3H6CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +5.2500000E-049 +1.5500000E+001 -1.5639900E+004 / +PLOG / +1.0000000E-002 +1.4600000E-088 +2.7600000E+001 -3.5995000E+004 / +PLOG / +1.0000000E-001 +4.4400000E-022 +8.3800000E+000 -3.8190000E+003 / +PLOG / +1.0000000E+000 +6.2300000E+012 -1.4400000E+000 +1.0829200E+004 / +PLOG / +1.0000000E+001 +3.4800000E+042 -9.9100000E+000 +2.5297900E+004 / +PLOG / +1.0000000E+002 +1.8800000E+038 -8.1600000E+000 +2.5974500E+004 / +PLOG / +1.0000000E+003 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 / +IC4H7O<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +3.0000000E+015 -2.3100000E+000 +1.4667900E+004 / +PLOG / +1.0000000E-002 +1.5000000E+022 -3.9600000E+000 +1.8283000E+004 / +PLOG / +1.0000000E-001 +1.9500000E+023 -3.9900000E+000 +1.9143300E+004 / +PLOG / +1.0000000E+000 +1.1500000E+025 -4.2400000E+000 +2.0311200E+004 / +PLOG / +1.0000000E+001 +1.7600000E+028 -4.8900000E+000 +2.2765200E+004 / +PLOG / +1.0000000E+002 +1.4100000E+027 -4.2800000E+000 +2.3770600E+004 / +PLOG / +1.0000000E+003 +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 / +IC4H7O<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +6.6200000E+016 -2.8400000E+000 +1.3197000E+004 / +PLOG / +1.0000000E-002 +1.2600000E+020 -3.5300000E+000 +1.5469200E+004 / +PLOG / +1.0000000E-001 +2.1300000E+021 -3.6400000E+000 +1.6584500E+004 / +PLOG / +1.0000000E+000 +1.0700000E+024 -4.1600000E+000 +1.8985000E+004 / +PLOG / +1.0000000E+001 +8.4200000E+025 -4.4000000E+000 +2.2382600E+004 / +PLOG / +1.0000000E+002 +1.8600000E+021 -2.7300000E+000 +2.3658800E+004 / +PLOG / +1.0000000E+003 +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 / +IC3H5OCH2<=>C3H5-T+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +3.3000000E+009 -6.3800000E-001 +1.9747800E+004 / +PLOG / +1.0000000E-002 +3.3600000E+021 -3.9000000E+000 +2.3945200E+004 / +PLOG / +1.0000000E-001 +2.9100000E+029 -5.9000000E+000 +2.7249700E+004 / +PLOG / +1.0000000E+000 +1.8300000E+034 -6.9400000E+000 +3.0690400E+004 / +PLOG / +1.0000000E+001 +9.7200000E+033 -6.5000000E+000 +3.3002500E+004 / +PLOG / +1.0000000E+002 +2.6800000E+027 -4.2600000E+000 +3.3305600E+004 / +PLOG / +1.0000000E+003 +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 / +IC3H5OCH2<=>IC3H6CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +8.0100000E-092 +2.7800000E+001 -3.7321200E+004 / +PLOG / +1.0000000E-002 +7.7800000E-011 +3.7000000E+000 -2.7669000E+003 / +PLOG / +1.0000000E-001 +5.1100000E+015 -2.7600000E+000 +1.5937600E+004 / +PLOG / +1.0000000E+000 +4.4800000E+025 -5.2000000E+000 +2.1532200E+004 / +PLOG / +1.0000000E+001 +3.9700000E+034 -7.4100000E+000 +2.8116900E+004 / +PLOG / +1.0000000E+002 +5.6200000E+022 -3.5600000E+000 +2.5806700E+004 / +PLOG / +1.0000000E+003 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 / +IC3H5OCH2<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +4.9300000E+024 -5.0500000E+000 +2.0108400E+004 / +PLOG / +1.0000000E-002 +2.1400000E+028 -5.8000000E+000 +2.2219400E+004 / +PLOG / +1.0000000E-001 +1.9300000E+032 -6.6400000E+000 +2.5108200E+004 / +PLOG / +1.0000000E+000 +8.6000000E+034 -7.1100000E+000 +2.8209100E+004 / +PLOG / +1.0000000E+001 +2.1700000E+034 -6.6400000E+000 +3.0647600E+004 / +PLOG / +1.0000000E+002 +4.1700000E+028 -4.7100000E+000 +3.1231900E+004 / +PLOG / +1.0000000E+003 +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 / +IC3H5OCH2<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +8.2300000E+026 -5.8400000E+000 +1.9356900E+004 / +PLOG / +1.0000000E-002 +1.3200000E+029 -6.2100000E+000 +2.1293600E+004 / +PLOG / +1.0000000E-001 +3.4700000E+032 -6.9600000E+000 +2.4197300E+004 / +PLOG / +1.0000000E+000 +1.4400000E+036 -7.7600000E+000 +2.8007800E+004 / +PLOG / +1.0000000E+001 +9.7200000E+037 -8.0200000E+000 +3.2394600E+004 / +PLOG / +1.0000000E+002 +2.4300000E+031 -5.8100000E+000 +3.4295800E+004 / +PLOG / +1.0000000E+003 +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 / +IC3H6CHO<=>C3H5-T+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +6.8900000E-069 +2.1500000E+001 +2.6380000E+003 / +PLOG / +1.0000000E-002 +5.3400000E-033 +1.1100000E+001 +1.6749100E+004 / +PLOG / +1.0000000E-001 +6.1100000E+026 -6.0100000E+000 +4.4116700E+004 / +PLOG / +1.0000000E+000 +8.0400000E+035 -8.3100000E+000 +4.6919700E+004 / +PLOG / +1.0000000E+001 +5.5200000E+040 -9.1900000E+000 +5.0508700E+004 / +PLOG / +1.0000000E+002 +5.8500000E+035 -7.1800000E+000 +5.2038400E+004 / +PLOG / +1.0000000E+003 +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 / +IC3H6CHO<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +1.6100000E+010 -1.2400000E+000 +3.2371300E+004 / +PLOG / +1.0000000E-002 +5.8400000E+015 -2.6100000E+000 +3.2878400E+004 / +PLOG / +1.0000000E-001 +3.6400000E+023 -4.6000000E+000 +3.4275300E+004 / +PLOG / +1.0000000E+000 +7.5800000E+031 -6.6300000E+000 +3.7895400E+004 / +PLOG / +1.0000000E+001 +2.8600000E+032 -6.3000000E+000 +3.9990700E+004 / +PLOG / +1.0000000E+002 +1.5700000E+023 -3.1400000E+000 +3.8011700E+004 / +PLOG / +1.0000000E+003 +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 / +IC3H6CHO<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +2.9000000E+032 -7.2400000E+000 +2.5687500E+004 / +PLOG / +1.0000000E-002 +5.3000000E+033 -7.2800000E+000 +2.7100600E+004 / +PLOG / +1.0000000E-001 +2.0000000E+035 -7.4100000E+000 +2.9027300E+004 / +PLOG / +1.0000000E+000 +1.0100000E+034 -6.7000000E+000 +3.0018100E+004 / +PLOG / +1.0000000E+001 +9.7600000E+027 -4.6300000E+000 +2.8923900E+004 / +PLOG / +1.0000000E+002 +2.1100000E+019 -1.8500000E+000 +2.6239800E+004 / +PLOG / +1.0000000E+003 +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 / +C3H5-T+CH2O<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +2.6000000E+004 +2.2600000E+000 +1.5103000E+003 / +PLOG / +1.0000000E-002 +5.1300000E+004 +2.1700000E+000 +1.6755000E+003 / +PLOG / +1.0000000E-001 +3.9900000E+005 +1.9100000E+000 +2.2183000E+003 / +PLOG / +1.0000000E+000 +1.7500000E+007 +1.4500000E+000 +3.4280000E+003 / +PLOG / +1.0000000E+001 +1.3500000E+009 +9.3300000E-001 +5.1730000E+003 / +PLOG / +1.0000000E+002 +2.2400000E+011 +3.5700000E-001 +8.0013000E+003 / +PLOG / +1.0000000E+003 +6.0100000E+005 +2.0900000E+000 +7.8956000E+003 / +C3H5-T+CH2O<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 +PLOG / +1.0000000E-003 +1.1100000E+007 +1.0900000E+000 +1.8072000E+003 / +PLOG / +1.0000000E-002 +2.4700000E+007 +9.9300000E-001 +1.9949000E+003 / +PLOG / +1.0000000E-001 +2.4700000E+008 +7.0400000E-001 +2.5962000E+003 / +PLOG / +1.0000000E+000 +1.4200000E+010 +2.0900000E-001 +3.9342000E+003 / +PLOG / +1.0000000E+001 +3.4500000E+013 -7.2600000E-001 +6.9443000E+003 / +PLOG / +1.0000000E+002 +3.3100000E+014 -8.6600000E-001 +1.0965700E+004 / +PLOG / +1.0000000E+003 +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_CH3O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7+CH3O2<=>IC4H7O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: +PLOG / +1.0000000E-002 +3.3300000E+012 -1.5800000E-001 -1.4170000E+003 / +PLOG / +1.0000000E-001 +1.6600000E+014 -6.4200000E-001 -3.4910000E+002 / +PLOG / +1.0000000E+000 +2.5950000E+017 -1.5200000E+000 +2.3792000E+003 / +PLOG / +1.0000000E+001 +9.7800000E+014 -6.8400000E-001 +3.6153000E+003 / +PLOG / +1.0000000E+002 +5.4700000E+003 +2.7400000E+000 +1.1444000E+003 / +IC4H7+CH3O2<=>IC4H7OOCH3 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: +PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / +PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / +PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / +PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / +PLOG / +1.0000000E+002 +3.4000000E+029 -5.2800000E+000 +4.5398000E+003 / +IC4H7OOCH3<=>IC4H7O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: +PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / +PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / +PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / +PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / +PLOG / +1.0000000E+002 +2.5600000E+027 -3.6100000E+000 +4.6333100E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_IC4H7O2_PRODUCCTS \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7O2+IC4H7<=>IC4H7O+IC4H7O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT: +PLOG / +1.0000000E-002 +2.5500000E+012 -1.5800000E-001 -1.4170000E+003 / +PLOG / +1.0000000E-001 +1.2500000E+014 -6.4200000E-001 -3.4910000E+002 / +PLOG / +1.0000000E+000 +1.9400000E+017 -1.5200000E+000 +2.3792000E+003 / +PLOG / +1.0000000E+001 +7.3300000E+014 -6.8400000E-001 +3.6153000E+003 / +PLOG / +1.0000000E+002 +4.1000000E+003 +2.7400000E+000 +1.1444000E+003 / +IC4H7O2+IC4H7<=>IC4H7OOIC4H7 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT: +PLOG / +1.0000000E-002 +4.7800000E+030 -7.2300000E+000 +1.3362000E+003 / +PLOG / +1.0000000E-001 +1.5800000E+042 -1.0300000E+001 +5.5689000E+003 / +PLOG / +1.0000000E+000 +2.5800000E+044 -1.0600000E+001 +7.8515000E+003 / +PLOG / +1.0000000E+001 +6.9800000E+036 -7.9200000E+000 +6.4979000E+003 / +PLOG / +1.0000000E+002 +3.6000000E+031 -6.0100000E+000 +6.0536000E+003 / +IC4H7OOIC4H7<=>IC4H7O+IC4H7O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT: +PLOG / +1.0000000E-002 +3.7300000E+057 -1.3900000E+001 +5.4266900E+004 / +PLOG / +1.0000000E-001 +4.5000000E+053 -1.2400000E+001 +5.4193800E+004 / +PLOG / +1.0000000E+000 +8.4000000E+045 -9.8100000E+000 +5.2468500E+004 / +PLOG / +1.0000000E+001 +5.9800000E+035 -6.5400000E+000 +4.9429000E+004 / +PLOG / +1.0000000E+002 +3.2000000E+026 -3.6100000E+000 +4.6333100E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_RO2 \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7+NC3H7O2<=>IC4H7O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H7+PC4H9O2<=>IC4H7O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H7+SC4H9O2<=>IC4H7O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H7+IC3H7O2<=>IC4H7O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +IC4H7+TC4H9O2<=>IC4H7O+TC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7+IC4H7<=>C3H4-A+AC5H10 +9.5500000E+040 -9.3000000E+000 +1.2470000E+004 !\AUTHOR: \REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4750-4761 !\COMMENT: +PLOG / +1.0000000E+000 +4.1000000E+040 -9.3000000E+000 +1.2470000E+004 / +PLOG / +4.0000000E+000 +3.4100000E+032 -6.8000000E+000 +9.1800000E+003 / +PLOG / +1.0000000E+001 +1.2600000E+028 -5.5000000E+000 +7.4100000E+003 / +IC4H7+IC4H7<=>H15DE25DM +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: ! ANALOGY FROM PROPENE, DEVIDED BY 2.3 +PLOG / +3.9000000E-002 +3.2700000E+064 -1.5935000E+001 +2.0230000E+004 / +PLOG / +7.8000000E-002 +7.5000000E+059 -1.4490000E+001 +1.8600000E+004 / +PLOG / +1.5600000E-001 +1.1400000E+055 -1.2995000E+001 +1.6700000E+004 / +H15DE25DM+H<=>H15DE25DM-S+H2 +1.4200000E+006 +2.3151654E+000 +2.0759558E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+O2<=>H15DE25DM-S+HO2 +4.0000000E+014 +0.0000000E+000 +3.8890000E+004 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+O<=>H15DE25DM-S+OH +1.5924300E+011 +7.0000000E-001 +1.3000000E+001 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+OH<=>H15DE25DM-S+H2O +8.9500000E+004 +2.6369657E+000 -6.0000000E+000 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+HO2<=>H15DE25DM-S+H2O2 +1.0000000E+000 +3.8873669E+000 +9.3863572E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+CH3<=>H15DE25DM-S+CH4 +1.0000000E+000 +3.6490200E+000 +3.3740520E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+H<=>H15DE25DM-A+H2 +7.2900000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+O2<=>H15DE25DM-A+HO2 +1.8600000E+009 +1.3010000E+000 +4.0939000E+004 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+O<=>H15DE25DM-A+OH +1.0500000E+012 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+OH<=>H15DE25DM-A+H2O +2.5300000E+005 +2.4600000E+000 +7.2944000E+002 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+HO2<=>H15DE25DM-A+H2O2 +2.9200000E-001 +4.1200000E+000 +1.2802000E+004 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM+CH3<=>H15DE25DM-A+CH4 +4.4200000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +C3H5-T+B13DE2M<=>H15DE25DM-S +7.0700000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF:C ZHOU ESTIMATEDG +C3H4-A+AC5H9-D<=>H15DE25DM-A +2.8400000E+004 +2.5000000E+000 +8.8475000E+003 !\AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY +H15DE25DM-S+HO2<=>H15DE25DM-SO+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +IC3H5CHO+IC4H7<=>H15DE25DM-SO +2.5000000E+010 +0.0000000E+000 +6.3297400E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 +C3H5-T+IC4H7CHO<=>H15DE25DM-SO +2.5000000E+010 +0.0000000E+000 +1.5526420E+004 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 +IC4H7CHO+OH=>CH2CHO+C3H4-A+H2O +5.0640000E+007 +2.4600000E+000 +7.2944000E+002 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING +H15DE25DM-A+HO2<=>H15DE25DM-AO+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: THE SAME AS ALLYL+HO2 +H15DE2M-T+CH2O<=>H15DE25DM-AO +2.5000000E+010 +0.0000000E+000 +4.7865800E+003 !\AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 +IC4H7+C3H4-A<=>H15DE2M-T +8.8000000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RS_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7-I1+H<=>C3H4-A+CH4 +3.3330000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: +IC4H7-I1+H<=>C3H4-P+CH4 +3.3400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +IC4H7-I1+O<=>C3H6+HCO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +IC4H7-I1+OH=>C3H6+HCO+H +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +IC4H7-I1+HO2=>C3H6+HCO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +IC4H7-I1+HCO<=>IC4H8+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +IC4H7-I1+CH3<=>C3H4-P+C2H6 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RS_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7-I1+O2<=>CH3COCH3+HCO +3.1000000E+031 -5.9440000E+000 +5.7484000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: +IC4H7-I1+O2<=>TC3H6CHO+O +5.3800000E+018 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: +IC4H7-I1+O2<=>IC3H5CHO+OH +2.7000000E+019 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RA_O2 \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7+O2<=>IC4H7O2 +1.0900000E+010 +5.6725000E-001 +2.2900000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: HPL ONLY +IC4H7+O<=>IC3H5CHO+H +6.0300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: HPL ONLY +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RAO2_ISOMERISATION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7O2<=>IC4H6OOH-I +1.4100000E+005 +1.8358600E+000 +1.9820000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +IC4H7O2<=>CCYCCOOC-T1 +1.1900000E+008 +8.0412000E-001 +2.8020000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +IC4H7O2<=>C2CYCOOC-I1 +1.0700000E+008 +8.9161000E-001 +2.9720000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RAO2_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7O2<=>IC4H7O+O +1.8200000E+014 +0.0000000E+000 +6.0620000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +IC4H7O2<=>IC3H5CHO+OH +1.5200000E+009 +1.0252400E+000 +3.9460000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +IC4H6OOH-I<=>CVCYCCOC+OH +6.8200000E+012 -3.4545000E-001 +4.2140000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +IC4H6OOH-I<=>C3H4-A+CH2O2H +1.1800000E+012 +9.1203000E-001 +5.1390000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +IC4H6OOH-I<=>IC3H5CHO+OH +2.4200000E+009 +8.7390000E-001 +5.4090000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +CCYCCOOC-T1<=>CCYC2OCO +4.5600000E+011 +9.2729000E-001 +1.7470000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +CCYCCOOC-T1<=>CCYCCOOC-I2 +3.5600000E+013 +0.0000000E+000 +3.8820000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +CCYCCOOC-I2<=>CHOIC3H6O +3.1900000E+014 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +C2CYCOOC-I1<=>IC3H5OOCH2 +4.4100000E+013 -2.2618000E-001 +1.8500000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +IC3H5OOCH2<=>CH3COCH2+CH2O +1.4100000E+010 +0.0000000E+000 +1.0000000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +CHOIC3H6O<=>CH3CHCHO+CH2O +4.3000000E+012 +0.0000000E+000 +9.7800000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +CCYC2OCO<=>CCYCCO-T1+CH2O +1.7400000E+013 +0.0000000E+000 +1.8150000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +C2CYCOOC-I1<=>CCYC2OCO +1.2100000E+013 +1.0180000E-001 +2.0320000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RAO2_RAO2 \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7O2+IC4H7O2=>IC4H7O+IC4H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: ALKANES ESTIMATED !\COMMENT: WHAT IS SOURCE OF RATE CONSTANT? +! IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2 +IC4H7O2+IC4H8<=>IC4H7+IC4H7OOH +1.4600000E-001 +4.1200000E+000 +1.2802000E+004 !\AUTHOR: !\REF: !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +IC4H8+H<=>IC4H9 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 +PLOG / +1.3000000E-003 +7.9900000E+081 -2.3161000E+001 +2.2239000E+004 / +PLOG / +4.0000000E-002 +4.2400000E+068 -1.8427000E+001 +1.9665000E+004 / +PLOG / +1.0000000E+000 +1.0400000E+049 -1.1500000E+001 +1.5359000E+004 / +PLOG / +1.0000000E+001 +6.2000000E+041 -8.8920000E+000 +1.4637000E+004 / +!PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ +DUP +IC4H8+H<=>IC4H9 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 +PLOG / +1.3000000E-003 +1.8500000E+026 -5.8300000E+000 +3.8658000E+003 / +PLOG / +4.0000000E-002 +2.8200000E+030 -6.4900000E+000 +5.4708000E+003 / +PLOG / +1.0000000E+000 +3.7800000E+028 -5.5700000E+000 +5.6251000E+003 / +PLOG / +1.0000000E+001 +1.4600000E+025 -4.2800000E+000 +5.2478000E+003 / +!REF: REFIT TO ONE PARAMETER TO AVOID PROBLEMS WITH NEGATIVE K +PLOG / +1.0000000E+002 +4.2200000E+027 -4.3900000E+000 +9.3458000E+003 / +DUP +IC4H8+H<=>TC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 +PLOG / +1.3000000E-003 +1.3500000E+044 -1.0680000E+001 +8.1964000E+003 / +PLOG / +4.0000000E-002 +2.1100000E+057 -1.4230000E+001 +1.5147000E+004 / +PLOG / +1.0000000E+000 +3.2600000E+061 -1.4940000E+001 +2.0161000E+004 / +PLOG / +1.0000000E+001 +5.3000000E+056 -1.3120000E+001 +2.0667000E+004 / +PLOG / +1.0000000E+002 +1.1100000E+050 -1.0800000E+001 +2.0202000E+004 / +DUP +IC4H8+H<=>TC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 +PLOG / +1.3000000E-003 +2.1700000E+130 -3.2580000E+001 +1.3614000E+005 / +PLOG / +4.0000000E-002 +2.2500000E+029 -5.8400000E+000 +4.2419000E+003 / +PLOG / +1.0000000E+000 +1.0600000E+030 -5.6300000E+000 +5.6134000E+003 / +PLOG / +1.0000000E+001 +6.1100000E+026 -4.4400000E+000 +5.1823000E+003 / +PLOG / +1.0000000E+002 +2.7300000E+023 -3.2600000E+000 +4.5970000E+003 / +DUP +!DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR +IC4H8+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 +PLOG / +1.3000000E-003 +5.1300000E+008 +1.3500000E+000 +2.5420000E+003 / +PLOG / +4.0000000E-002 +2.6300000E+010 +8.7000000E-001 +3.5996000E+003 / +PLOG / +1.0000000E+000 +8.9000000E+011 +4.7000000E-001 +5.4311000E+003 / +PLOG / +1.0000000E+001 +3.0800000E+022 -2.6000000E+000 +1.2898000E+004 / +PLOG / +1.0000000E+002 +4.4000000E+022 -2.4200000E+000 +1.6500000E+004 / +DUP +IC4H8+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 +PLOG / +1.3000000E-003 +7.7000000E+002 +1.3500000E+000 +2.5420000E+003 / +PLOG / +4.0000000E-002 +3.9400000E+004 +8.7000000E-001 +3.5996000E+003 / +PLOG / +1.0000000E+000 +1.3400000E+006 +4.7000000E-001 +5.4311000E+003 / +PLOG / +1.0000000E+001 +4.1300000E+004 +2.5200000E+000 +3.6791000E+003 / +PLOG / +1.0000000E+002 +8.3700000E+002 +2.9100000E+000 +3.9809000E+003 / +DUP +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA +!___________________________________________________________________________________________________________ +IC4H8+HO2<=>TC4H9O2 +1.0400000E-001 +3.4500000E+000 +4.3380000E+003 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: +IC4H8+HO2<=>IC4H8O2H-T +1.6400000E+004 +2.4300000E+000 +8.3000000E+003 !\AUTHOR: !\ REF: VILLANO, S, M.; CARSTENSEN, H-H.; DEAN, A. M. J. PHYS. CHEM. A., 2013, 117, 6458. !\COMMENT: +IC4H8+HO2<=>TC4H8O2H-I +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: +PLOG / +1.3000000E-002 +6.6700000E+014 -2.1400000E+000 +1.4188000E+004 / +PLOG / +9.8690000E-001 +6.2500000E+006 +6.4000000E-001 +9.0730000E+003 / +PLOG / +9.8690000E+000 +7.9600000E+006 +8.2000000E-001 +8.7710000E+003 / +PLOG / +9.8690000E+001 +2.0500000E+013 -8.2000000E-001 +1.2919000E+004 / +IC4H8+HO2<=>IC4H8O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: +PLOG / +1.3000000E-002 +1.1800000E+004 +2.2900000E+000 +1.1321000E+004 / +PLOG / +9.8690000E-001 +5.3000000E+004 +2.1000000E+000 +1.1797000E+004 / +PLOG / +9.8690000E+000 +1.4700000E+009 +8.3000000E-001 +1.4808000E+004 / +PLOG / +9.8690000E+001 +1.9600000E+017 -1.4500000E+000 +2.1195000E+004 / +TC4H8O2H-I<=>IC4H8O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: +PLOG / +1.3000000E-002 +5.2300000E+017 -2.9700000E+000 +8.2150000E+003 / +PLOG / +9.8690000E-001 +4.3900000E+022 -3.9000000E+000 +1.1424000E+004 / +PLOG / +9.8690000E+000 +4.0000000E+025 -4.5000000E+000 +1.3952000E+004 / +PLOG / +9.8690000E+001 +1.2100000E+027 -4.6600000E+000 +1.6324000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +!___________________________________________________________________________________________________________ +IC4H8+O<=>IC3H7+HCO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: +IC4H8+O=>CH2CO+CH3+CH3 +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: +IC4H8+O=>IC3H6CO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +IC4H8+OH<=>IC4H7OH+H +2.2900000E+013 +7.0000000E-002 +1.0580000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 +PLOG / +1.3000000E-003 +2.6700000E+013 +5.0000000E-002 +1.0611000E+004 / +PLOG / +1.0000000E-002 +2.7500000E+013 +5.0000000E-002 +1.0623000E+004 / +PLOG / +1.3000000E-002 +2.8700000E+013 +4.0000000E-002 +1.0634000E+004 / +PLOG / +2.5000000E-002 +1.5900000E+014 -1.6000000E-001 +1.1125000E+004 / +PLOG / +1.0000000E-001 +3.1000000E+014 -2.2000000E-001 +1.1407000E+004 / +PLOG / +1.3150000E-001 +3.7800000E+014 -2.4000000E-001 +1.1458000E+004 / +PLOG / +1.0000000E+000 +9.1500000E+007 +1.4200000E+000 +1.0087000E+004 / +PLOG / +1.0000000E+001 +3.6600000E+005 +2.1400000E+000 +1.0410000E+004 / +PLOG / +1.0000000E+002 +8.1900000E+002 +2.8400000E+000 +1.0481000E+004 / +IC4H8+OH<=>SC3H5OH+CH3 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 +PLOG / +1.3000000E-003 +5.1600000E+005 +1.6500000E+000 +1.2330000E+003 / +PLOG / +1.0000000E-002 +7.2800000E+003 +2.1000000E+000 +1.1620000E+003 / +PLOG / +1.3000000E-002 +8.1600000E+002 +2.4800000E+000 +1.1280000E+003 / +PLOG / +2.5000000E-002 +1.1500000E+002 +2.8000000E+000 +1.1520000E+003 / +PLOG / +1.0000000E-001 +5.6000000E+000 +3.2100000E+000 +1.2080000E+003 / +PLOG / +1.3150000E-001 +3.0800000E+000 +3.2900000E+000 +1.2160000E+003 / +PLOG / +1.0000000E+000 +4.5200000E+003 +2.5000000E+000 +3.2380000E+003 / +PLOG / +1.0000000E+001 +9.6400000E+018 -1.7400000E+000 +1.3107000E+004 / +PLOG / +1.0000000E+002 +1.3200000E-001 +3.7000000E+000 +3.6650000E+003 / +IC4H8+OH<=>IC3H5OH+CH3 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 +PLOG / +1.3000000E-003 +2.0600000E+006 +1.6500000E+000 +1.2330000E+003 / +PLOG / +1.0000000E-002 +2.9100000E+004 +2.1000000E+000 +1.1620000E+003 / +PLOG / +1.3000000E-002 +3.2600000E+003 +2.4800000E+000 +1.1280000E+003 / +PLOG / +2.5000000E-002 +4.6100000E+002 +2.8000000E+000 +1.1520000E+003 / +PLOG / +1.0000000E-001 +2.2400000E+001 +3.2100000E+000 +1.2080000E+003 / +PLOG / +1.3150000E-001 +1.2300000E+001 +3.2900000E+000 +1.2160000E+003 / +PLOG / +1.0000000E+000 +1.8100000E+004 +2.5000000E+000 +3.2380000E+003 / +PLOG / +1.0000000E+001 +3.8600000E+019 -1.7400000E+000 +1.3107000E+004 / +PLOG / +1.0000000E+002 +5.2800000E-001 +3.7000000E+000 +3.6650000E+003 / +IC4H8+OH<=>SC4H7OH-I+H +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 +PLOG / +1.3000000E-003 +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 / +PLOG / +1.0000000E-002 +4.8400000E-001 +2.9800000E+000 +7.0400000E+002 / +PLOG / +1.3000000E-002 +3.1300000E-001 +3.0400000E+000 +7.2100000E+002 / +PLOG / +2.5000000E-002 +9.3300000E-003 +3.6200000E+000 +6.7700000E+002 / +PLOG / +1.0000000E-001 +4.6400000E-005 +4.4800000E+000 +6.8700000E+002 / +PLOG / +1.3150000E-001 +2.7100000E-005 +4.5600000E+000 +7.0700000E+002 / +PLOG / +1.0000000E+000 +7.6500000E-007 +5.0500000E+000 +8.7400000E+002 / +PLOG / +1.0000000E+001 +2.6400000E+015 -8.0000000E-001 +1.2728000E+004 / +PLOG / +1.0000000E+002 +4.8700000E-004 +4.3200000E+000 +4.0200000E+003 / +IC4H8+OH<=>CH3COCH3+CH3 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 +PLOG / +1.3000000E-003 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 / +PLOG / +1.0000000E-002 +5.9400000E+003 +2.0100000E+000 -5.6000000E+002 / +PLOG / +1.3000000E-002 +1.1000000E+003 +2.2200000E+000 -6.8000000E+002 / +PLOG / +2.5000000E-002 +1.0700000E+002 +2.5000000E+000 -7.5900000E+002 / +PLOG / +1.0000000E-001 +7.8300000E-001 +3.1000000E+000 -9.1900000E+002 / +PLOG / +1.3150000E-001 +3.0700000E-001 +3.2200000E+000 -9.4600000E+002 / +PLOG / +1.0000000E+000 +3.1600000E-004 +4.0500000E+000 -1.1440000E+003 / +PLOG / +1.0000000E+001 +7.5900000E-006 +4.4900000E+000 -6.8000000E+002 / +PLOG / +1.0000000E+002 +5.4500000E-005 +4.2200000E+000 +1.1410000E+003 / +IC4H8+OH<=>IC4H8OH-IT +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 +PLOG / +1.3000000E-003 +2.3000000E+078 -2.0700000E+001 +3.2402000E+004 / +PLOG / +1.0000000E-002 +2.7400000E+077 -2.0000000E+001 +3.3874000E+004 / +PLOG / +1.3000000E-002 +1.0700000E+076 -1.9580000E+001 +3.2874000E+004 / +PLOG / +2.5000000E-002 +3.6800000E+073 -1.8790000E+001 +3.1361000E+004 / +PLOG / +1.0000000E-001 +1.0400000E+068 -1.7010000E+001 +2.7909000E+004 / +PLOG / +1.3150000E-001 +7.2300000E+066 -1.6640000E+001 +2.7162000E+004 / +PLOG / +1.0000000E+000 +1.9500000E+059 -1.4170000E+001 +2.3079000E+004 / +PLOG / +1.0000000E+001 +7.5800000E+053 -1.2230000E+001 +2.2976000E+004 / +PLOG / +1.0000000E+002 +1.4300000E+048 -1.0230000E+001 +2.3772000E+004 / +DUP +IC4H8+OH<=>IC4H8OH-IT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 +PLOG / +1.3000000E-003 +6.4100000E+059 -1.5840000E+001 +1.1594000E+004 / +PLOG / +1.0000000E-002 +7.2800000E+059 -1.5510000E+001 +1.2898000E+004 / +PLOG / +1.3000000E-002 +2.7900000E+059 -1.5340000E+001 +1.2913000E+004 / +PLOG / +2.5000000E-002 +2.6500000E+058 -1.4930000E+001 +1.2936000E+004 / +PLOG / +1.0000000E-001 +1.3500000E+056 -1.4040000E+001 +1.2945000E+004 / +PLOG / +1.3150000E-001 +3.9800000E+055 -1.3850000E+001 +1.2887000E+004 / +PLOG / +1.0000000E+000 +1.5500000E+050 -1.2040000E+001 +1.1493000E+004 / +PLOG / +1.0000000E+001 +6.4100000E+041 -9.3500000E+000 +8.9210000E+003 / +PLOG / +1.0000000E+002 +2.3000000E+032 -6.3100000E+000 +6.0880000E+003 / +DUP +IC4H8+OH<=>IC4H8OH-TI +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 +PLOG / +1.3000000E-003 +2.1400000E+059 -1.5840000E+001 +1.1594000E+004 / +PLOG / +1.0000000E-002 +2.4300000E+059 -1.5510000E+001 +1.2898000E+004 / +PLOG / +1.3000000E-002 +9.3000000E+058 -1.5340000E+001 +1.2913000E+004 / +PLOG / +2.5000000E-002 +8.8300000E+057 -1.4930000E+001 +1.2936000E+004 / +PLOG / +1.0000000E-001 +4.5000000E+055 -1.4040000E+001 +1.2945000E+004 / +PLOG / +1.3150000E-001 +1.3300000E+055 -1.3850000E+001 +1.2887000E+004 / +PLOG / +1.0000000E+000 +5.1800000E+049 -1.2040000E+001 +1.1493000E+004 / +PLOG / +1.0000000E+001 +2.1400000E+041 -9.3500000E+000 +8.9210000E+003 / +PLOG / +1.0000000E+002 +7.6500000E+031 -6.3100000E+000 +6.0880000E+003 / +DUP +IC4H8+OH<=>IC4H8OH-TI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 +PLOG / +1.3000000E-003 +7.6800000E+077 -2.0700000E+001 +3.2402000E+004 / +PLOG / +1.0000000E-002 +9.1300000E+076 -2.0000000E+001 +3.3874000E+004 / +PLOG / +1.3000000E-002 +3.5500000E+075 -1.9580000E+001 +3.2874000E+004 / +PLOG / +2.5000000E-002 +1.2300000E+073 -1.8790000E+001 +3.1361000E+004 / +PLOG / +1.0000000E-001 +3.4500000E+067 -1.7010000E+001 +2.7909000E+004 / +PLOG / +1.3150000E-001 +2.4100000E+066 -1.6640000E+001 +2.7162000E+004 / +PLOG / +1.0000000E+000 +6.5000000E+058 -1.4170000E+001 +2.3079000E+004 / +PLOG / +1.0000000E+001 +2.5300000E+053 -1.2230000E+001 +2.2976000E+004 / +PLOG / +1.0000000E+002 +4.7800000E+047 -1.0230000E+001 +2.3772000E+004 / +DUP +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \ROH_O2 \A \N \EA +!___________________________________________________________________________________________________________ +IC4H8OH-IT+O2<=>TQJC4H8OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.0500000E+114 -3.3810000E+001 +2.4741000E+004 / +PLOG / +1.0000000E-002 +2.1300000E+114 -3.3440000E+001 +2.6448000E+004 / +PLOG / +1.0000000E-001 +1.6200000E+110 -3.1750000E+001 +2.6612000E+004 / +PLOG / +1.0000000E+000 +6.0000000E+101 -2.8790000E+001 +2.5197000E+004 / +PLOG / +1.0000000E+001 +5.3600000E+089 -2.4760000E+001 +2.2402000E+004 / +PLOG / +4.0000000E+001 +1.5500000E+081 -2.1950000E+001 +2.0197000E+004 / +PLOG / +1.0000000E+002 +1.5100000E+075 -2.0000000E+001 +1.8578000E+004 / +PLOG / +2.0000000E+002 +3.1600000E+070 -1.8480000E+001 +1.7287000E+004 / +IC4H8OH-IT+O2<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.2100000E+026 -5.0900000E+000 +5.7550000E+003 / +PLOG / +1.0000000E-002 +1.4100000E+031 -6.5500000E+000 +8.7810000E+003 / +PLOG / +1.0000000E-001 +5.0800000E+034 -7.5300000E+000 +1.1702000E+004 / +PLOG / +1.0000000E+000 +1.6700000E+034 -7.2700000E+000 +1.3418000E+004 / +PLOG / +1.0000000E+001 +2.8200000E+028 -5.4100000E+000 +1.3318000E+004 / +PLOG / +4.0000000E+001 +2.5000000E+022 -3.5200000E+000 +1.2314000E+004 / +PLOG / +1.0000000E+002 +2.8200000E+017 -1.9900000E+000 +1.1286000E+004 / +PLOG / +2.0000000E+002 +1.9300000E+013 -7.1000000E-001 +1.0340000E+004 / +DUP +IC4H8OH-IT+O2<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +2.4500000E+021 -4.1900000E+000 +6.8370000E+003 / +PLOG / +1.0000000E-002 +1.4000000E+030 -6.7500000E+000 +1.1554000E+004 / +PLOG / +1.0000000E-001 +9.1100000E+039 -9.5600000E+000 +1.7834000E+004 / +PLOG / +1.0000000E+000 +5.1600000E+042 -1.0170000E+001 +2.2412000E+004 / +PLOG / +1.0000000E+001 +6.0700000E+032 -6.9400000E+000 +2.2738000E+004 / +PLOG / +4.0000000E+001 +3.8800000E+020 -3.1400000E+000 +2.0677000E+004 / +PLOG / +1.0000000E+002 +3.3200000E+010 -3.0000000E-002 +1.8552000E+004 / +PLOG / +2.0000000E+002 +1.2200000E+002 +2.5700000E+000 +1.6623000E+004 / +DUP +IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.2600000E+025 -4.6900000E+000 +5.7550000E+003 / +PLOG / +1.0000000E-002 +1.4400000E+030 -6.1500000E+000 +8.7850000E+003 / +PLOG / +1.0000000E-001 +4.7800000E+033 -7.1100000E+000 +1.1695000E+004 / +PLOG / +1.0000000E+000 +1.4000000E+033 -6.8400000E+000 +1.3395000E+004 / +PLOG / +1.0000000E+001 +2.1200000E+027 -4.9600000E+000 +1.3277000E+004 / +PLOG / +4.0000000E+001 +1.7800000E+021 -3.0700000E+000 +1.2265000E+004 / +PLOG / +1.0000000E+002 +1.9700000E+016 -1.5300000E+000 +1.1234000E+004 / +PLOG / +2.0000000E+002 +1.3200000E+012 -2.5000000E-001 +1.0285000E+004 / +DUP +IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +3.2200000E+023 -4.6900000E+000 +5.3410000E+003 / +PLOG / +1.0000000E-002 +4.8000000E+028 -6.1800000E+000 +8.4610000E+003 / +PLOG / +1.0000000E-001 +1.7100000E+032 -7.1600000E+000 +1.1410000E+004 / +PLOG / +1.0000000E+000 +1.5300000E+032 -7.0200000E+000 +1.3378000E+004 / +PLOG / +1.0000000E+001 +5.5500000E+029 -6.1400000E+000 +1.5100000E+004 / +PLOG / +4.0000000E+001 +1.7200000E+026 -4.9700000E+000 +1.5849000E+004 / +PLOG / +1.0000000E+002 +4.4600000E+021 -3.5100000E+000 +1.5644000E+004 / +PLOG / +2.0000000E+002 +5.0600000E+016 -1.9600000E+000 +1.4979000E+004 / +DUP +IC4H8OH-IT+O2<=>TQC4H8OI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +6.3600000E+104 -3.3740000E+001 +2.2390000E+004 / +PLOG / +1.0000000E-002 +7.9600000E+103 -3.3010000E+001 +2.2966000E+004 / +PLOG / +1.0000000E-001 +6.9900000E+096 -3.0480000E+001 +2.0584000E+004 / +PLOG / +1.0000000E+000 +1.0400000E+088 -2.7470000E+001 +1.6629000E+004 / +PLOG / +1.0000000E+001 +3.1300000E+096 -2.9620000E+001 +2.0346000E+004 / +PLOG / +4.0000000E+001 +2.7900000E+105 -3.2040000E+001 +2.4971000E+004 / +PLOG / +1.0000000E+002 +4.6400000E+109 -3.3120000E+001 +2.7657000E+004 / +PLOG / +2.0000000E+002 +2.0600000E+111 -3.3480000E+001 +2.9197000E+004 / +IC4H8OH-IT+O2=>CH3COCH3+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +3.0300000E+037 -8.3500000E+000 +6.9400000E+003 / +PLOG / +1.0000000E-002 +1.0700000E+042 -9.6400000E+000 +9.9650000E+003 / +PLOG / +1.0000000E-001 +9.2200000E+043 -1.0120000E+001 +1.2427000E+004 / +PLOG / +1.0000000E+000 +1.1400000E+042 -9.4200000E+000 +1.3806000E+004 / +PLOG / +1.0000000E+001 +1.8000000E+038 -8.1300000E+000 +1.5131000E+004 / +PLOG / +4.0000000E+001 +1.6100000E+034 -6.8000000E+000 +1.5691000E+004 / +PLOG / +1.0000000E+002 +7.0000000E+029 -5.4100000E+000 +1.5552000E+004 / +PLOG / +2.0000000E+002 +3.7400000E+025 -4.0600000E+000 +1.5118000E+004 / +IC4H8OH-IT+O2<=>QC4H7OHP +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.1800000E+118 -3.7600000E+001 +2.6229000E+004 / +PLOG / +1.0000000E-002 +1.9100000E+131 -4.0730000E+001 +3.4079000E+004 / +PLOG / +1.0000000E-001 +5.8100000E+138 -4.2170000E+001 +4.0750000E+004 / +PLOG / +1.0000000E+000 +5.0500000E+134 -4.0190000E+001 +4.3580000E+004 / +PLOG / +1.0000000E+001 +2.0700000E+117 -3.4260000E+001 +4.1516000E+004 / +PLOG / +4.0000000E+001 +1.7100000E+101 -2.9040000E+001 +3.8094000E+004 / +PLOG / +1.0000000E+002 +1.2500000E+089 -2.5150000E+001 +3.5203000E+004 / +PLOG / +2.0000000E+002 +2.9800000E+079 -2.2090000E+001 +3.2802000E+004 / +IC4H8OH-IT+O2<=>CCY(CCO)COH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +2.1100000E+018 -2.8700000E+000 +6.8700000E+003 / +PLOG / +1.0000000E-002 +3.0200000E+027 -5.5400000E+000 +1.1842000E+004 / +PLOG / +1.0000000E-001 +1.3600000E+037 -8.2900000E+000 +1.8165000E+004 / +PLOG / +1.0000000E+000 +1.2100000E+039 -8.6600000E+000 +2.2517000E+004 / +PLOG / +1.0000000E+001 +1.5300000E+028 -5.1300000E+000 +2.2530000E+004 / +PLOG / +4.0000000E+001 +2.7200000E+015 -1.1600000E+000 +2.0283000E+004 / +PLOG / +1.0000000E+002 +1.0600000E+005 +2.0600000E+000 +1.8044000E+004 / +PLOG / +2.0000000E+002 +2.3000000E-004 +4.7300000E+000 +1.6037000E+004 / +IC4H8OH-IT+O2<=>TQC4H7OHI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.7600000E+053 -1.9870000E+001 +9.0190000E+003 / +PLOG / +1.0000000E-002 +4.6800000E+067 -2.3920000E+001 +1.1892000E+004 / +PLOG / +1.0000000E-001 +2.0700000E+091 -3.0580000E+001 +1.7347000E+004 / +PLOG / +1.0000000E+000 +2.8400000E+100 -3.2400000E+001 +2.0041000E+004 / +PLOG / +1.0000000E+001 +1.1600000E+115 -3.5810000E+001 +2.7656000E+004 / +PLOG / +4.0000000E+001 +4.8700000E+123 -3.7830000E+001 +3.3314000E+004 / +PLOG / +1.0000000E+002 +7.9500000E+124 -3.7820000E+001 +3.5683000E+004 / +PLOG / +2.0000000E+002 +4.5800000E+122 -3.6860000E+001 +3.6374000E+004 / +IC4H8OH-IT+O2<=>C2CY(COC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.4200000E+032 -6.9500000E+000 +6.2100000E+003 / +PLOG / +1.0000000E-002 +5.1900000E+036 -8.2400000E+000 +9.2330000E+003 / +PLOG / +1.0000000E-001 +5.7700000E+038 -8.7600000E+000 +1.1715000E+004 / +PLOG / +1.0000000E+000 +2.8600000E+036 -7.9500000E+000 +1.2823000E+004 / +PLOG / +1.0000000E+001 +1.3700000E+032 -6.5100000E+000 +1.3646000E+004 / +PLOG / +4.0000000E+001 +2.1500000E+029 -5.5600000E+000 +1.4541000E+004 / +PLOG / +1.0000000E+002 +1.2000000E+026 -4.5100000E+000 +1.4778000E+004 / +PLOG / +2.0000000E+002 +3.3100000E+022 -3.3700000E+000 +1.4606000E+004 / +TQJC4H8OH<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +9.7300000E+065 -1.8500000E+001 +4.2975000E+004 / +PLOG / +1.0000000E-002 +1.0400000E+064 -1.7250000E+001 +4.4419000E+004 / +PLOG / +1.0000000E-001 +7.9000000E+059 -1.5590000E+001 +4.4504000E+004 / +PLOG / +1.0000000E+000 +9.3500000E+053 -1.3490000E+001 +4.3566000E+004 / +PLOG / +1.0000000E+001 +4.1300000E+044 -1.0390000E+001 +4.1279000E+004 / +PLOG / +4.0000000E+001 +6.5700000E+038 -8.4900000E+000 +3.9745000E+004 / +PLOG / +1.0000000E+002 +8.3200000E+034 -7.2300000E+000 +3.8675000E+004 / +PLOG / +2.0000000E+002 +9.4600000E+031 -6.2800000E+000 +3.7849000E+004 / +DUP +TQJC4H8OH<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +5.2700000E+064 -1.8000000E+001 +4.2872000E+004 / +PLOG / +1.0000000E-002 +4.8200000E+062 -1.6740000E+001 +4.4284000E+004 / +PLOG / +1.0000000E-001 +3.4200000E+058 -1.5070000E+001 +4.4348000E+004 / +PLOG / +1.0000000E+000 +4.0500000E+052 -1.2970000E+001 +4.3402000E+004 / +PLOG / +1.0000000E+001 +1.9300000E+043 -9.8800000E+000 +4.1120000E+004 / +PLOG / +4.0000000E+001 +3.2800000E+037 -7.9900000E+000 +3.9593000E+004 / +PLOG / +1.0000000E+002 +4.3500000E+033 -6.7400000E+000 +3.8527000E+004 / +PLOG / +2.0000000E+002 +5.1300000E+030 -5.7900000E+000 +3.7706000E+004 / +DUP +TQJC4H8OH<=>TQC4H8OI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +3.7800000E+050 -1.2910000E+001 +3.1539000E+004 / +PLOG / +1.0000000E-002 +1.4200000E+045 -1.0940000E+001 +3.0864000E+004 / +PLOG / +1.0000000E-001 +1.5000000E+040 -9.2100000E+000 +2.9932000E+004 / +PLOG / +1.0000000E+000 +3.1200000E+035 -7.6400000E+000 +2.8864000E+004 / +PLOG / +1.0000000E+001 +2.7300000E+029 -5.6700000E+000 +2.7243000E+004 / +PLOG / +4.0000000E+001 +8.8800000E+025 -4.5400000E+000 +2.6272000E+004 / +PLOG / +1.0000000E+002 +4.6000000E+023 -3.8000000E+000 +2.5622000E+004 / +PLOG / +2.0000000E+002 +9.0800000E+021 -3.2500000E+000 +2.5131000E+004 / +TQJC4H8OH<=>QC4H7OHP +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +9.1600000E+062 -1.8020000E+001 +4.5297000E+004 / +PLOG / +1.0000000E-002 +2.5600000E+062 -1.7100000E+001 +4.7393000E+004 / +PLOG / +1.0000000E-001 +1.2500000E+059 -1.5610000E+001 +4.7984000E+004 / +PLOG / +1.0000000E+000 +1.9700000E+053 -1.3490000E+001 +4.7281000E+004 / +PLOG / +1.0000000E+001 +1.9100000E+043 -1.0150000E+001 +4.4926000E+004 / +PLOG / +4.0000000E+001 +7.6800000E+036 -8.0500000E+000 +4.3267000E+004 / +PLOG / +1.0000000E+002 +3.4900000E+032 -6.6400000E+000 +4.2089000E+004 / +PLOG / +2.0000000E+002 +1.7700000E+029 -5.5700000E+000 +4.1173000E+004 / +TQJC4H8OH<=>TQC4H7OHI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +9.5700000E+058 -1.5990000E+001 +3.8293000E+004 / +PLOG / +1.0000000E-002 +7.2700000E+054 -1.4250000E+001 +3.8593000E+004 / +PLOG / +1.0000000E-001 +8.3000000E+049 -1.2440000E+001 +3.8031000E+004 / +PLOG / +1.0000000E+000 +1.9000000E+044 -1.0510000E+001 +3.6905000E+004 / +PLOG / +1.0000000E+001 +2.1800000E+036 -7.9000000E+000 +3.4865000E+004 / +PLOG / +4.0000000E+001 +4.1000000E+031 -6.3600000E+000 +3.3581000E+004 / +PLOG / +1.0000000E+002 +3.0000000E+028 -5.3500000E+000 +3.2704000E+004 / +PLOG / +2.0000000E+002 +1.3400000E+026 -4.5900000E+000 +3.2035000E+004 / +TQC4H8OI=>CH3COCH3+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +8.0900000E+038 -9.9100000E+000 +1.9096000E+004 / +PLOG / +1.0000000E-002 +9.0900000E+039 -9.9300000E+000 +1.9135000E+004 / +PLOG / +1.0000000E-001 +1.8900000E+041 -1.0020000E+001 +1.9407000E+004 / +PLOG / +1.0000000E+000 +7.4700000E+023 -4.1000000E+000 +1.4658000E+004 / +PLOG / +1.0000000E+001 +2.9500000E+033 -6.7500000E+000 +1.8685000E+004 / +PLOG / +4.0000000E+001 +4.2400000E+036 -7.5600000E+000 +2.0307000E+004 / +PLOG / +1.0000000E+002 +7.8300000E+036 -7.5400000E+000 +2.0747000E+004 / +PLOG / +2.0000000E+002 +7.6300000E+035 -7.1700000E+000 +2.0641000E+004 / +QC4H7OHP<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +3.2900000E+057 -1.5640000E+001 +2.8576000E+004 / +PLOG / +1.0000000E-002 +9.6500000E+058 -1.5750000E+001 +2.9927000E+004 / +PLOG / +1.0000000E-001 +2.1900000E+050 -1.2660000E+001 +2.8547000E+004 / +PLOG / +1.0000000E+000 +1.6700000E+049 -1.2050000E+001 +2.9204000E+004 / +PLOG / +1.0000000E+001 +7.0800000E+040 -9.2600000E+000 +2.7188000E+004 / +PLOG / +4.0000000E+001 +1.3200000E+030 -5.8200000E+000 +2.4071000E+004 / +PLOG / +1.0000000E+002 +1.1500000E+030 -5.8000000E+000 +2.4053000E+004 / +PLOG / +2.0000000E+002 +1.1200000E+030 -5.8000000E+000 +2.4050000E+004 / +QC4H7OHP<=>CCY(CCO)COH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.1100000E+051 -1.2970000E+001 +2.8497000E+004 / +PLOG / +1.0000000E-002 +5.5800000E+051 -1.2870000E+001 +2.9529000E+004 / +PLOG / +1.0000000E-001 +3.0300000E+044 -1.0280000E+001 +2.8326000E+004 / +PLOG / +1.0000000E+000 +1.4200000E+044 -9.9800000E+000 +2.8986000E+004 / +PLOG / +1.0000000E+001 +9.6900000E+037 -7.9300000E+000 +2.7491000E+004 / +PLOG / +4.0000000E+001 +5.9000000E+029 -5.3000000E+000 +2.5095000E+004 / +PLOG / +1.0000000E+002 +5.2700000E+029 -5.2900000E+000 +2.5081000E+004 / +PLOG / +2.0000000E+002 +5.1500000E+029 -5.2800000E+000 +2.5078000E+004 / +TQC4H7OHI<=>C2CY(COC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.1000000E+031 -7.2100000E+000 +1.4640000E+004 / +PLOG / +1.0000000E-002 +1.3700000E+032 -7.2400000E+000 +1.4716000E+004 / +PLOG / +1.0000000E-001 +3.3400000E+033 -7.3500000E+000 +1.5127000E+004 / +PLOG / +1.0000000E+000 +1.8600000E+023 -3.6800000E+000 +1.2864000E+004 / +PLOG / +1.0000000E+001 +9.8800000E+031 -6.2300000E+000 +1.6040000E+004 / +PLOG / +4.0000000E+001 +1.2500000E+034 -6.7800000E+000 +1.7056000E+004 / +PLOG / +1.0000000E+002 +7.7300000E+033 -6.6700000E+000 +1.7176000E+004 / +PLOG / +2.0000000E+002 +2.1300000E+033 -6.4500000E+000 +1.7170000E+004 / +TQC4H7OHI<=>SC4H7OH-I+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +6.0100000E+027 -7.2700000E+000 +1.4658000E+004 / +PLOG / +1.0000000E-002 +7.7800000E+028 -7.3000000E+000 +1.4733000E+004 / +PLOG / +1.0000000E-001 +3.2700000E+030 -7.4800000E+000 +1.5191000E+004 / +PLOG / +1.0000000E+000 +2.8100000E+017 -2.8200000E+000 +1.2336000E+004 / +PLOG / +1.0000000E+001 +1.9200000E+026 -5.2200000E+000 +1.6146000E+004 / +PLOG / +4.0000000E+001 +7.6100000E+027 -5.4900000E+000 +1.7483000E+004 / +PLOG / +1.0000000E+002 +1.9100000E+026 -4.8600000E+000 +1.7429000E+004 / +PLOG / +2.0000000E+002 +2.9400000E+024 -4.1800000E+000 +1.7285000E+004 / +IC4H8OH-TI+O2<=>IQJC4H8OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +3.3400000E+111 -3.2670000E+001 +2.5143000E+004 / +PLOG / +1.0000000E-002 +4.8400000E+107 -3.1050000E+001 +2.5460000E+004 / +PLOG / +1.0000000E-001 +2.4100000E+100 -2.8420000E+001 +2.4474000E+004 / +PLOG / +1.0000000E+000 +4.5500000E+089 -2.4780000E+001 +2.2176000E+004 / +PLOG / +1.0000000E+001 +1.1400000E+076 -2.0310000E+001 +1.8721000E+004 / +PLOG / +4.0000000E+001 +9.2500000E+066 -1.7350000E+001 +1.6238000E+004 / +PLOG / +1.0000000E+002 +6.2000000E+060 -1.5360000E+001 +1.4499000E+004 / +PLOG / +2.0000000E+002 +1.3000000E+056 -1.3860000E+001 +1.3159000E+004 / +IC4H8OH-TI+O2<=>IC3H6OHCHO+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.5900000E+015 -1.6300000E+000 +8.9470000E+003 / +PLOG / +1.0000000E-002 +5.0700000E+020 -3.2400000E+000 +1.1938000E+004 / +PLOG / +1.0000000E-001 +5.0000000E+025 -4.6600000E+000 +1.5251000E+004 / +PLOG / +1.0000000E+000 +3.1800000E+026 -4.7900000E+000 +1.7388000E+004 / +PLOG / +1.0000000E+001 +6.0000000E+020 -2.9500000E+000 +1.7297000E+004 / +PLOG / +4.0000000E+001 +1.7000000E+014 -9.1000000E-001 +1.6099000E+004 / +PLOG / +1.0000000E+002 +7.9100000E+008 +7.3000000E-001 +1.4913000E+004 / +PLOG / +2.0000000E+002 +3.0300000E+004 +2.0800000E+000 +1.3854000E+004 / +IC4H8OH-TI+O2<=>IQC4H8OT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.1200000E+102 -3.2400000E+001 +2.3496000E+004 / +PLOG / +1.0000000E-002 +4.2300000E+095 -3.0040000E+001 +2.2067000E+004 / +PLOG / +1.0000000E-001 +3.4500000E+083 -2.6080000E+001 +1.7114000E+004 / +PLOG / +1.0000000E+000 +8.1600000E+082 -2.5610000E+001 +1.6198000E+004 / +PLOG / +1.0000000E+001 +1.0400000E+097 -2.9540000E+001 +2.2648000E+004 / +PLOG / +4.0000000E+001 +7.2500000E+103 -3.1420000E+001 +2.6487000E+004 / +PLOG / +1.0000000E+002 +2.4800000E+106 -3.2060000E+001 +2.8397000E+004 / +PLOG / +2.0000000E+002 +1.3900000E+107 -3.2200000E+001 +2.9446000E+004 / +IC4H8OH-TI+O2=>CH3COCH3+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +4.3900000E+048 -1.1880000E+001 +1.1603000E+004 / +PLOG / +1.0000000E-002 +9.8200000E+050 -1.2490000E+001 +1.4143000E+004 / +PLOG / +1.0000000E-001 +3.4300000E+049 -1.1940000E+001 +1.5561000E+004 / +PLOG / +1.0000000E+000 +2.4300000E+045 -1.0560000E+001 +1.6415000E+004 / +PLOG / +1.0000000E+001 +4.9800000E+039 -8.6800000E+000 +1.7473000E+004 / +PLOG / +4.0000000E+001 +7.9900000E+033 -6.8300000E+000 +1.7502000E+004 / +PLOG / +1.0000000E+002 +1.0200000E+029 -5.2800000E+000 +1.7165000E+004 / +PLOG / +2.0000000E+002 +7.1800000E+024 -3.9900000E+000 +1.6747000E+004 / +IC4H8OH-TI+O2<=>CH3+C3KET21 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +2.9100000E+040 -9.2300000E+000 +1.0830000E+004 / +PLOG / +1.0000000E-002 +9.6600000E+043 -1.0200000E+001 +1.3698000E+004 / +PLOG / +1.0000000E-001 +1.3400000E+044 -1.0130000E+001 +1.5661000E+004 / +PLOG / +1.0000000E+000 +2.5700000E+041 -9.1800000E+000 +1.7047000E+004 / +PLOG / +1.0000000E+001 +1.8200000E+036 -7.4600000E+000 +1.8330000E+004 / +PLOG / +4.0000000E+001 +8.8200000E+029 -5.4400000E+000 +1.8205000E+004 / +PLOG / +1.0000000E+002 +1.7400000E+024 -3.6500000E+000 +1.7600000E+004 / +PLOG / +2.0000000E+002 +2.1600000E+019 -2.1200000E+000 +1.6925000E+004 / +IC4H8OH-TI+O2<=>IQC4H7OHT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.0300000E+115 -3.5130000E+001 +2.5407000E+004 / +PLOG / +1.0000000E-002 +1.1000000E+129 -3.8890000E+001 +3.2891000E+004 / +PLOG / +1.0000000E-001 +5.1500000E+135 -4.0380000E+001 +3.8573000E+004 / +PLOG / +1.0000000E+000 +7.2700000E+129 -3.8130000E+001 +3.9933000E+004 / +PLOG / +1.0000000E+001 +4.5000000E+112 -3.2490000E+001 +3.7045000E+004 / +PLOG / +4.0000000E+001 +7.7200000E+097 -2.7790000E+001 +3.3612000E+004 / +PLOG / +1.0000000E+002 +5.1700000E+086 -2.4260000E+001 +3.0799000E+004 / +PLOG / +2.0000000E+002 +4.7000000E+077 -2.1410000E+001 +2.8440000E+004 / +IC4H8OH-TI+O2=>IC3H5OH+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +5.1000000E+024 -4.3100000E+000 +1.3009000E+004 / +PLOG / +1.0000000E-002 +6.9100000E+033 -6.9700000E+000 +1.7935000E+004 / +PLOG / +1.0000000E-001 +1.7400000E+041 -9.0300000E+000 +2.3613000E+004 / +PLOG / +1.0000000E+000 +2.2600000E+036 -7.3200000E+000 +2.5633000E+004 / +PLOG / +1.0000000E+001 +3.1500000E+017 -1.4000000E+000 +2.2782000E+004 / +PLOG / +4.0000000E+001 +9.3500000E+000 +3.7100000E+000 +1.9114000E+004 / +PLOG / +1.0000000E+002 +5.5900000E-012 +7.4600000E+000 +1.6156000E+004 / +PLOG / +2.0000000E+002 +1.2700000E-021 +1.0410000E+001 +1.3733000E+004 / +IC4H8OH-TI+O2<=>CCY(CCOC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +3.0600000E+033 -7.2400000E+000 +1.1476000E+004 / +PLOG / +1.0000000E-002 +6.5600000E+042 -9.9200000E+000 +1.7197000E+004 / +PLOG / +1.0000000E-001 +8.2400000E+046 -1.0950000E+001 +2.2090000E+004 / +PLOG / +1.0000000E+000 +4.4800000E+038 -8.2200000E+000 +2.3019000E+004 / +PLOG / +1.0000000E+001 +1.0100000E+018 -1.7700000E+000 +1.9496000E+004 / +PLOG / +4.0000000E+001 +1.1600000E+001 +3.4400000E+000 +1.5637000E+004 / +PLOG / +1.0000000E+002 +4.8500000E-012 +7.2300000E+000 +1.2599000E+004 / +PLOG / +2.0000000E+002 +8.6400000E-022 +1.0210000E+001 +1.0126000E+004 / +! +IQJC4H8OH<=>IC3H6OHCHO+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +3.5800000E+071 -2.0620000E+001 +5.2656000E+004 / +PLOG / +1.0000000E-002 +9.6700000E+071 -2.0080000E+001 +5.4935000E+004 / +PLOG / +1.0000000E-001 +3.3900000E+067 -1.8180000E+001 +5.5330000E+004 / +PLOG / +1.0000000E+000 +7.2600000E+058 -1.5090000E+001 +5.4016000E+004 / +PLOG / +1.0000000E+001 +4.5700000E+046 -1.1010000E+001 +5.1172000E+004 / +PLOG / +4.0000000E+001 +4.3100000E+038 -8.3800000E+000 +4.9054000E+004 / +PLOG / +1.0000000E+002 +2.1200000E+033 -6.6600000E+000 +4.7587000E+004 / +PLOG / +2.0000000E+002 +2.7200000E+029 -5.4100000E+000 +4.6486000E+004 / +! +IQJC4H8OH<=>IQC4H8OT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.0400000E+045 -1.1200000E+001 +3.1755000E+004 / +PLOG / +1.0000000E-002 +2.9000000E+040 -9.6200000E+000 +3.0945000E+004 / +PLOG / +1.0000000E-001 +4.8500000E+035 -8.0100000E+000 +2.9850000E+004 / +PLOG / +1.0000000E+000 +2.6200000E+030 -6.2800000E+000 +2.8498000E+004 / +PLOG / +1.0000000E+001 +3.3700000E+024 -4.3700000E+000 +2.6873000E+004 / +PLOG / +4.0000000E+001 +9.7500000E+020 -3.2300000E+000 +2.5861000E+004 / +PLOG / +1.0000000E+002 +5.6100000E+018 -2.5200000E+000 +2.5208000E+004 / +PLOG / +2.0000000E+002 +1.4400000E+017 -2.0100000E+000 +2.4740000E+004 / +IQJC4H8OH<=>IQC4H7OHT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.3600000E+050 -1.2930000E+001 +3.6743000E+004 / +PLOG / +1.0000000E-002 +3.3600000E+045 -1.1270000E+001 +3.6143000E+004 / +PLOG / +1.0000000E-001 +1.1300000E+040 -9.4100000E+000 +3.4990000E+004 / +PLOG / +1.0000000E+000 +5.9300000E+033 -7.3300000E+000 +3.3438000E+004 / +PLOG / +1.0000000E+001 +4.2400000E+026 -5.0000000E+000 +3.1502000E+004 / +PLOG / +4.0000000E+001 +1.9700000E+022 -3.6100000E+000 +3.0275000E+004 / +PLOG / +1.0000000E+002 +3.4300000E+019 -2.7200000E+000 +2.9477000E+004 / +PLOG / +2.0000000E+002 +3.6900000E+017 -2.0900000E+000 +2.8900000E+004 / +IQC4H7OHT=>IC3H5OH+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +4.2500000E+016 -3.6600000E+000 +1.9364000E+004 / +PLOG / +1.0000000E-002 +2.9800000E+033 -8.0100000E+000 +2.7106000E+004 / +PLOG / +1.0000000E-001 +3.4600000E+038 -8.8300000E+000 +3.1412000E+004 / +PLOG / +1.0000000E+000 +7.0700000E+028 -5.4600000E+000 +2.9633000E+004 / +PLOG / +1.0000000E+001 +2.0100000E+013 -4.3000000E-001 +2.5278000E+004 / +PLOG / +4.0000000E+001 +1.4300000E+013 -3.8000000E-001 +2.5238000E+004 / +PLOG / +1.0000000E+002 +1.3800000E+013 -3.8000000E-001 +2.5234000E+004 / +PLOG / +2.0000000E+002 +1.3700000E+013 -3.7000000E-001 +2.5233000E+004 / +IQC4H7OHT<=>CCY(CCOC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +1.1200000E+025 -5.5900000E+000 +1.9349000E+004 / +PLOG / +1.0000000E-002 +7.2000000E+032 -7.6000000E+000 +2.3093000E+004 / +PLOG / +1.0000000E-001 +2.2200000E+034 -7.6500000E+000 +2.5130000E+004 / +PLOG / +1.0000000E+000 +2.4000000E+027 -5.2800000E+000 +2.3663000E+004 / +PLOG / +1.0000000E+001 +2.2400000E+017 -2.0400000E+000 +2.0810000E+004 / +PLOG / +4.0000000E+001 +1.8200000E+017 -2.0100000E+000 +2.0786000E+004 / +PLOG / +1.0000000E+002 +1.7800000E+017 -2.0100000E+000 +2.0783000E+004 / +PLOG / +2.0000000E+002 +1.7700000E+017 -2.0100000E+000 +2.0782000E+004 / +IQC4H7OHT<=>IC4H7OOH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PLOG / +1.0000000E-003 +6.0700000E+013 -4.2100000E+000 +2.2478000E+004 / +PLOG / +1.0000000E-002 +9.7400000E+039 -1.0890000E+001 +3.3616000E+004 / +PLOG / +1.0000000E-001 +2.1800000E+049 -1.2650000E+001 +4.0359000E+004 / +PLOG / +1.0000000E+000 +3.3200000E+037 -8.4200000E+000 +3.8539000E+004 / +PLOG / +1.0000000E+001 +2.3400000E+016 -1.5600000E+000 +3.2712000E+004 / +PLOG / +4.0000000E+001 +1.4400000E+016 -1.4900000E+000 +3.2656000E+004 / +PLOG / +1.0000000E+002 +1.3800000E+016 -1.4800000E+000 +3.2651000E+004 / +PLOG / +2.0000000E+002 +1.3700000E+016 -1.4800000E+000 +3.2649000E+004 / +IQC4H8OT=>CH3COCH3+CH2O+OH +3.6400000E+009 +1.3000000E+000 +2.3700000E+004 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT: +IQC4H8OT<=>CH3+C3KET21 +4.9500000E+010 +8.3000000E-001 +2.7900000E+004 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT: +IQC4H7OHT<=>CH2COHCH2OOH+CH3 +4.9500000E+010 +8.3000000E-001 +2.7900000E+004 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \O2ROH_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +TQC4H7OHIO2<=>TQC4H7OHIQ-I +2.5600000E+012 -1.3000000E-001 +3.4360000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TQC4H7OHIQ-I=>HO2CHO+CH3COCH3+OH +5.8190000E+005 +2.4000000E+000 +2.2790000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TQC4H7OHIQ-I<=>IC4KETIT+HO2 +1.8290000E+010 +7.9000000E-001 +1.5100000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +IC4KETIT=>CH3COCH3+HCO+OH +9.5000000E+015 +0.0000000E+000 +4.2540000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +IC4KETIT+OH<=>TC3H6O2HCO+H2O +6.1329948E+004 +2.6541900E+000 -4.5864000E+003 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +IC4KETIT+HO2<=>TC3H6O2HCO+H2O2 +1.1773000E-004 +4.9196600E+000 +3.6842744E+003 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TC3H6O2HCO=>CH3COCH3+CO+OH +1.2780000E+020 -1.8900000E+000 +3.4460000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TQC4H7OHIO2<=>TQC4H7OHIQ-P +5.6900000E+008 +7.8000000E-001 +2.1850000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TQC4H7OHIQ-P<=>IC3H5COHQ+HO2 +1.8300000E+010 +7.9000000E-001 +1.5100000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TQC4H7OHIQ-P<=>CH2CQCOHQ+CH3 +5.3800000E+011 +7.0000000E-002 +2.4800000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TQC4H7OHIQ-P=>IC3H5Q+HOCHO+OH +5.3800000E+011 +7.0000000E-002 +2.4800000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TQC4H7OHIQ-P<=>COHQCYC(COC)+OH +2.2800000E+008 +1.2900000E+000 +9.8900000E+003 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TQC4H7OHIQ-P<=>QCYC(CCOC)OH+OH +4.5800000E+015 -1.0800000E+000 +1.8440000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +IC3H5COHQ=>HOCHO+C3H5-T+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +CH2CQCOHQ=>HOCHO+CH2CO+2OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +CH2CQCOHQ=>HCO+CH2CO+3OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +IC3H5Q=>CH2CO+CH3+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +COHQCYC(COC)=>HOCHO+CH2O+C2H3+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +QCYC(CCOC)OH=>HOCHO+CH2CO+CH3+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 +TQC4H7OHIO2<=>TQC4H7OHTO2 +2.9560000E+009 +4.0000000E-002 +1.6350000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +TQC4H7OHTO2<=>HOCOCQ(CH3)2+OH +1.7500000E+008 +1.7000000E+000 +2.6000000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +HOCOCQ(CH3)2=>CO+CH3COCH3+2OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +IQC4H7OHTO2<=>IQC4H7OHTQ-P +2.0630000E+007 +1.0000000E+000 +2.1070000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +IQC4H7OHTQ-P=>OH+CH2O+CH2COHCH2OOH +1.2000000E+010 +3.5000000E-001 +1.5700000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +CH2COHCH2OOH=>OH+CH2O+CH2CO+H +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +IQC4H7OHTQ-P<=>OH+IC4H6Q2-II +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +PLOG / +1.0000000E-002 +2.5300000E+040 -9.9100000E+000 +3.2631400E+004 / +PLOG / +1.0000000E-001 +2.5400000E+037 -8.7200000E+000 +3.2909500E+004 / +PLOG / +1.0000000E+000 +1.1200000E+031 -6.5300000E+000 +3.1806600E+004 / +PLOG / +1.0000000E+001 +1.9800000E+021 -3.3400000E+000 +2.9137800E+004 / +PLOG / +1.0000000E+002 +1.9500000E+010 +1.5400000E-001 +2.5612000E+004 / +IC4H6Q2-II=>OH+CH2O+HO2+C3H4-A +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +IQC4H7OHTO2<=>IQC4H8OTQ-I +4.1300000E+007 +1.0000000E+000 +2.1070000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +IQC4H8OTQ-I=>OH+CH2O+C3KET21 +1.2000000E+010 +3.5000000E-001 +1.5700000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +IQC4H8OTQ-I<=>CH3+CO(CH2OOH)2 +2.7400000E+013 +2.4000000E-001 +2.9830000E+004 !\AUTHOR: !\REF: !\COMMENT: +CO(CH2OOH)2=>2OH+2CH2O+CO +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +IQC4H7OHTO2<=>CHOC(CH3)OHCH2Q+OH +1.2000000E+010 +3.5000000E-001 +1.5700000E+004 !\AUTHOR: !\REF: !\COMMENT: +CHOC(CH3)OHCH2Q=>OH+CH2O+H+CH3COCHO +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +CH3COCHO+OH=>2CO+CH3+H2O +6.1329948E+004 +2.6541900E+000 -4.5864000E+003 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 +TQC4H7OHI+O2<=>TQC4H7OHIO2 +3.4900000E+014 -8.1600000E-001 -5.3649000E+002 !\AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 +IQC4H7OHT+O2<=>IQC4H7OHTO2 +6.8700000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 +!=========================================================================================================== +!\SUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH +!=========================================================================================================== +C2CY(COC)OH+OH=>IC3H6CO+OH+H2O +2.2600000E+003 +2.7300000E+000 -4.6880000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: +C2CY(COC)OH+HO2=>IC3H6CO+OH+H2O2 +8.6000000E+000 +3.4600000E+000 +9.7323260E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: +CCY(CCO)COH+OH=>IC3H5CHO+OH+H2O +5.6600000E+002 +2.9300000E+000 -4.0394000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: +CCY(CCO)COH+HO2=>IC3H5CHO+OH+H2O2 +1.8100000E-001 +3.9800000E+000 +9.0567000E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: +CCY(CCO)COH+OH=>PC3H4OH-2+CH2O+H2O +1.2600000E+003 +2.9700000E+000 -2.6606000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: +CCY(CCO)COH+HO2=>PC3H4OH-2+CH2O+H2O2 +1.4000000E-005 +5.2600000E+000 +8.2679000E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: +CCY(CCOC)OH+OH=>CH2O+SC3H4OH+H2O +5.6600000E+002 +2.9300000E+000 -4.0394000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: +CCY(CCOC)OH+HO2=>CH2O+SC3H4OH+H2O2 +1.8100000E-001 +3.9800000E+000 +9.0567000E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \IC4H7OH +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7+OH<=>IC4H7OH +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +IC4H7O+H<=>IC4H7OH +4.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: +IC4H6OH+H<=>IC4H7OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +CH2CCH2OH+CH3<=>IC4H7OH +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +!\IC4H6OH +IC4H7OH+O2<=>IC4H6OH+HO2 +6.0000000E+013 +0.0000000E+000 +3.9900000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: +IC4H7OH+OH<=>IC4H6OH+H2O +1.2600000E+003 +2.9700000E+000 -2.6605930E+003 !\AUTHOR: !\ REF: C ZHOU, ET AL. COMBUST & FLAME, 2011, 158, 726. !\COMMENT: ANALOGY TO ALPHA-POSITION ABSTRACTION BY OH AND HO2 FROM N-BUTANOL +IC4H7OH+HO2<=>IC4H6OH+H2O2 +1.4500000E-005 +5.2600000E+000 +8.2679070E+003 !\AUTHOR: !\ REF: C ZHOU, ET AL. IJCK, 2012, 44, 155. !\COMMENT: +IC4H6OH+H2<=>IC4H7OH+H +2.1600000E+004 +2.3800000E+000 +1.8990000E+004 !\AUTHOR: !\REF:ANALOGY C3H5-A+X -->PRODUCTS !\COMMENT: +IC4H6OH+CH2O<=>IC4H7OH+HCO +6.3000000E+008 +1.9000000E+000 +1.8190000E+004 !\AUTHOR: !\REF:RATE CONSTANT ANALOGY TO C3H5-A+CH2O (X 5) !\COMMENT: +IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 +4.7000000E+002 +3.3000000E+000 +1.9840000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!\IC4H7O +IC4H7O+H2<=>IC4H7OH+H +9.0500000E+006 +2.0000000E+000 +1.7830000E+004 !\AUTHOR: !\REF:(TSANG/ HAMPSON 86) X 5 !\COMMENT: +IC4H7OH+HCO<=>IC4H7O+CH2O +3.0200000E+011 +0.0000000E+000 +1.8160000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C3H4-A+CH2OH<=>IC4H6OH +1.0000000E+011 +0.0000000E+000 +9.2000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +IC4H7O<=>IC4H6OH +1.3910000E+011 +0.0000000E+000 +1.5600000E+004 !\AUTHOR: !\REF:EA<=>8.6+7 (RING STRAIN+EABS OF PRIMARY H BY RO) !\COMMENT: +!\\WARNING: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH +1.4460000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7OH+H<=>IC4H8OH +1.0000000E+013 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC4H9 -->IC4H8+H !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSCRACTION \A \N \EA +!___________________________________________________________________________________________________________ +IC4H7O+O2<=>IC3H5CHO+HO2 +3.0000000E+010 +0.0000000E+000 +1.6490000E+003 !\AUTHOR: !\REF:FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 !\COMMENT: +IC4H7O+HO2<=>IC3H5CHO+H2O2 +3.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: +IC4H7O+CH3<=>IC3H5CHO+CH4 +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: +IC4H7O+O<=>IC3H5CHO+OH +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: +IC4H7O+OH<=>IC3H5CHO+H2O +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: +IC4H7O+H<=>IC3H5CHO+H2 +1.9900000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \IC4H7OH +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \IC3H6OHCHO +!=========================================================================================================== +IC3H6OHCHO+OH=>TC3H6OH+CO+H2O +6.1329900E+004 +2.6500000E+000 -4.5864000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: +IC3H6OHCHO+H=>TC3H6OH+CO+H2 +8.6600000E+005 +2.3000000E+000 +1.4260000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP +IC3H6OHCHO+HO2=>TC3H6OH+CO+H2O2 +1.0100000E-004 +5.0000000E+000 +3.4290000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP +IC3H6OHCHO+CH3=>TC3H6OH+CO+CH4 +3.9400000E+000 +3.6000000E+000 +4.2230000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP +!=========================================================================================================== +!\ENDSUBSPECIES: \IC3H6OHCHO +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \TC3H6OH +!=========================================================================================================== +TC3H6OH<=>CH3COCH3+H +8.9810000E+011 +2.7100000E-001 +3.2990000E+004 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP +TC3H6OH<=>IC3H5OH+H +4.2110000E+010 +1.0050000E+000 +4.0900000E+004 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP +TC3H6OH+O2<=>CH3COCH3+HO2 +2.2300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP +!=========================================================================================================== +!\ENDSUBSPECIES: \TC3H6OH +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \IC4H8 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H8-1\C4H8-2 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-A+CH3(+M)<=>C4H8-1(+M) +1.0000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 +LOW / +3.9100000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1184000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +C2H5+C2H3(+M)<=>C4H8-1(+M) +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 +LOW / +1.5500000E+056 -1.1790000E+001 +8.9845000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.9800000E-001 +2.2779000E+003 +6.0000000E+004 +5.7232000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +C4H71-4+H(+M)<=>C4H8-1(+M) +3.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 +LOW / +3.0100000E+048 -9.3200000E+000 +5.8336000E+003 / !LOW-PRESSURE-LIMIT +TROE / +4.9800000E-001 +1.3140000E+003 +1.3140000E+003 +5.0000000E+004 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +C4H71-3+H<=>C4H8-1 +5.0000000E+013 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF: EST +C3H5-S+CH3(+M)<=>C4H8-2(+M) +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF C2H3+CH3(+M)=C3H6(+M) +LOW / +8.5400000E+058 -1.1940000E+001 +9.7698000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.7500000E-001 +1.3406000E+003 +6.0000000E+004 +1.0139800E+004 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / C2H2 / 3.000 / C2H4 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +C4H8-2<=>C3H5-A+CH3 +7.5000000E+065 -1.5600000E+001 +9.7300000E+004 !\AUTHOR: !\REF: ASSUME BY THIS WORK +C4H8-2<=>H+C4H71-3 +4.6000000E+084 -2.0030000E+001 +1.3278700E+005 !\AUTHOR: !\REF C3H6=AC3H5+H IN 2009 KIEFER ET AL. X2 25TORR/5 TO 5TORR +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +!*******************************************ABSTRACTION BY OH****************************************! +C4H8-1+OH<=>C4H71-3+H2O +7.7690000E+005 +2.2000000E+000 -4.3718000E+002 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549C2556 !\COMMENT: /2.6 +C4H8-1+OH<=>C4H71-4+H2O +8.6000000E+006 +2.0300000E+000 +2.6231000E+003 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549C2556 !\COMMENT: *2 +C4H8-1+OH<=>C4H71-2+H2O +3.0000000E+006 +1.9700000E+000 +2.8476600E+003 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549C2556 !\COMMENT: +C4H8-1+OH<=>C4H71-1+H2O +6.9300000E+006 +1.9200000E+000 +4.9620400E+003 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549C2556 !\COMMENT: +C4H8-2+OH<=>C4H71-3+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF:ANALOGY WITH C3H6+OH<=>C3H5-A+H2O *2/2 +C4H8-2+OH<=>C4H72-2+H2O +6.0000000E+006 +1.9700000E+000 +2.8459000E+003 !\AUTHOR: !\REF: ANALOGY WITH C4H8-1 *2 +!**************************************** ABSTRACTION BY HO2******************************************! +C4H8-1+HO2<=>C4H71-3+H2O2 +7.8200000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218C10225 !\COMMENT: *2 +C4H8-2+HO2<=>C4H71-3+H2O2 +6.9000000E-001 +4.0000000E+000 +1.2103000E+004 !\AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218C10225 !\COMMENT: *2 +C4H8-1+HO2<=>C4H71-4+H2O2 +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:ANALOGY WITH C4H10+HO2<=>PC4H9+H2O2 +C4H8-1+HO2<=>C4H71-1+H2O2 +9.5700000E+002 +3.0590000E+000 +2.0798600E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 +C4H8-1+HO2<=>C4H71-2+H2O2 +1.5600000E+004 +2.8200000E+000 +2.4427900E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 +C4H8-2+HO2<=>C4H72-2+H2O2 +3.1200000E+004 +2.8200000E+000 +2.4427900E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 *2 +C4H8-1+H<=>C4H71-4+H2 +3.8400000E+004 +2.8700000E+000 +6.6110000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS +C4H8-1+H<=>C4H71-3+H2 +2.4200000E+003 +3.0500000E+000 +1.9950000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS +C4H8-1+H<=>C4H71-2+H2 +2.3700000E+004 +2.8500000E+000 +8.9170000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS +C4H8-1+H<=>C4H71-1+H2 +2.6300000E+004 +2.8300000E+000 +1.2050000E+004 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS +DUP +C4H8-1+H<=>C4H71-1+H2 +2.2300000E+004 +2.8500000E+000 +1.1710000E+004 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS +DUP +C4H8-2+H<=>C4H71-3+H2 +5.6200000E+002 +3.5000000E+000 +1.6270000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS !*2 Ea-1 +C4H8-2+H<=>C4H72-2+H2 +8.4700000E+004 +2.7600000E+000 +9.3040000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS +C4H8-1+O<=>C4H71-3+OH +1.7500000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF:IN ARAMCO +C4H8-2+O<=>C4H71-3+OH +2.1900000E+011 +8.1000000E-001 +7.5500000E+003 !\AUTHOR: !\REF:IN ARAMCO +C4H8-1+O<=>C4H71-1+OH +1.2000000E+011 +7.0000000E-001 +8.9591000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O +C4H8-1+O<=>C4H71-2+OH +6.0300000E+010 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O +C4H8-2+O<=>C4H72-2+OH +1.2060000E+011 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O !*2 +C4H8-1+O<=>C4H71-4+OH +1.1300000E+014 +0.0000000E+000 +7.8500000E+003 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O<=>PC4H9+OH +C4H8-1+O2<=>C4H71-3+HO2 +1.0000000E+014 +0.0000000E+000 +3.7190000E+004 !\AUTHOR: !\REF:IN ARAMCO !*5 +C4H8-2+O2<=>C4H71-3+HO2 +2.0000000E+014 +0.0000000E+000 +3.9390000E+004 !\AUTHOR: !\REF:IN ARAMCO !*5 +C4H8-1+O2<=>C4H71-1+HO2 +2.0000000E+013 +0.0000000E+000 +6.2270000E+004 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 +C4H8-1+O2<=>C4H71-2+HO2 +1.0000000E+013 +0.0000000E+000 +5.8770000E+004 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 +C4H8-2+O2<=>C4H72-2+HO2 +2.0000000E+013 +0.0000000E+000 +5.8770000E+004 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 !*2 +C4H8-1+O2<=>C4H71-4+HO2 +6.0000000E+013 +0.0000000E+000 +5.2340000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 +C4H8-1+CH3<=>C4H71-3+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) +C4H8-1+CH3<=>C4H71-4+CH4 +4.5200000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) +C4H8-2+CH3<=>C4H71-3+CH4 +7.1400000E+000 +3.5700000E+000 +7.6420000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) +C4H8-1+CH3<=>C4H71-1+CH4 +1.3480000E+000 +3.5000000E+000 +1.2850000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 +C4H8-1+CH3<=>C4H71-2+CH4 +8.4000000E-001 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 +C4H8-2+CH3<=>C4H72-2+CH4 +1.6800000E+000 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 !*2 +C4H8-1+CH3O2<=>C4H71-3+CH3O2H +2.7000000E+004 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) +C4H8-1+CH3O2<=>C4H71-4+CH3O2H +2.3800000E+003 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) +C4H8-1+CH3O<=>C4H71-3+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) +C4H8-1+CH3O<=>C4H71-4+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) +C4H8-2+CH3O<=>C4H71-3+CH3OH +1.8000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) +C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H +1.0000000E+011 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) +C4H8-1+C3H5-A<=>C4H71-3+C3H6 +7.9000000E+010 +0.0000000E+000 +1.2400000E+004 !\AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) +C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) +C4H8-1+NC3H7O2<=>C4H71-3+NC3H7O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) +C4H8-1+IC3H7O2<=>C4H71-3+IC3H7O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) +C4H8-1+PC4H9O2<=>C4H71-3+PC4H9O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) +C4H8-1+SC4H9O2<=>C4H71-3+SC4H9O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) +C4H8-2+NC3H7O2<=>C4H71-3+NC3H7O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) +C4H8-2+IC3H7O2<=>C4H71-3+IC3H7O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) +C4H8-2+PC4H9O2<=>C4H71-3+PC4H9O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) +C4H8-2+SC4H9O2<=>C4H71-3+SC4H9O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) +C4H71-3+C2H5<=>C4H8-1+C2H4 +2.5900000E+012 +0.0000000E+000 -1.3100000E+002 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) +C4H71-3+CH3O<=>C4H8-1+CH2O +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) +IC4H9O2+C4H8-1<=>IC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) +TC4H9O2+C4H8-1<=>TC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) +IC4H9O2+C4H8-2<=>IC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) +TC4H9O2+C4H8-2<=>TC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C4H71-1<=>C4H6-1+H +8.9500000E+008 +1.1400000E+000 +3.5636458E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-1<=>C2H5+C2H2 +2.8500000E+012 +6.8000000E-001 +3.3178291E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-2<=>C4H6-1+H +9.7900000E+008 +1.2000000E+000 +3.8080714E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-2<=>C4H612+H +1.9900000E+008 +1.5600000E+000 +3.7683274E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-2<=>C3H4-A+CH3 +1.2300000E+010 +1.1900000E+000 +3.2915981E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-3<=>C4H612+H +3.9500000E+011 +9.3000000E-001 +6.1611149E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-3<=>C4H6+H +8.5300000E+007 +1.9500000E+000 +4.7490106E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-4<=>C2H4+C2H3 +2.8400000E+010 +9.9000000E-001 +3.8998800E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-4<=>C4H6+H +1.3200000E+005 +2.2800000E+000 +3.3245856E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H72-2<=>C4H6-2+H +7.8700000E+009 +1.1600000E+000 +3.6173002E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H72-2<=>C4H612+H +9.5400000E+007 +1.8100000E+000 +3.8992838E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H72-2<=>C3H4-P+CH3 +6.3000000E+011 +9.3000000E-001 +3.4754141E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-3<=>C4H71-4 +5.6200000E-012 +7.1900000E+000 +3.6200822E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +C4H71-3<=>C4H72-2 +6.7600000E-023 +1.0210000E+001 +4.1574211E+004 !\AUTHOR: !\REF:YANG CALCULATIONS +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C4H71-3+HO2<=>C4H71-3OOH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS +PLOG / +1.0000000E-002 +2.0500000E+001 +1.2400000E+000 -2.2589000E+004 / +PLOG / +1.0000000E-001 +3.6900000E+006 +8.0000000E-002 -1.8331000E+004 / +PLOG / +1.0000000E+000 +2.0200000E+013 -1.4500000E+000 -1.1709000E+004 / +PLOG / +2.0000000E+000 +1.4900000E+015 -1.8700000E+000 -9.6040000E+003 / +PLOG / +5.0000000E+000 +1.8500000E+017 -2.3100000E+000 -6.9910000E+003 / +PLOG / +1.0000000E+001 +2.8800000E+018 -2.5500000E+000 -5.2600000E+003 / +PLOG / +3.0000000E+001 +3.4500000E+019 -2.7100000E+000 -3.1400000E+003 / +PLOG / +5.0000000E+001 +5.3300000E+019 -2.7000000E+000 -2.4380000E+003 / +C4H71-3+HO2<=>C4H71-O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS *3 +PLOG / +1.0000000E-002 +6.9000000E+020 -2.6800000E+000 +2.2900000E+002 / +PLOG / +1.0000000E-001 +4.5000000E+022 -3.1800000E+000 +1.7600000E+003 / +PLOG / +1.0000000E+000 +8.6100000E+027 -4.6300000E+000 +6.4150000E+003 / +PLOG / +2.0000000E+000 +1.9200000E+030 -5.2800000E+000 +8.5780000E+003 / +PLOG / +5.0000000E+000 +5.4600000E+033 -6.2200000E+000 +1.1879000E+004 / +PLOG / +1.0000000E+001 +2.9800000E+036 -6.9700000E+000 +1.4600000E+004 / +PLOG / +3.0000000E+001 +5.5800000E+040 -8.1400000E+000 +1.9040000E+004 / +PLOG / +5.0000000E+001 +4.4400000E+042 -8.6700000E+000 +2.1071000E+004 / +C4H71-3+HO2<=>C2H3COCH3+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS +PLOG / +1.0000000E-002 +5.1600000E+014 -1.7400000E+000 +1.9100000E+003 / +PLOG / +1.0000000E-001 +1.6200000E+016 -2.1600000E+000 +3.1670000E+003 / +PLOG / +1.0000000E+000 +9.7300000E+020 -3.4700000E+000 +7.3390000E+003 / +PLOG / +2.0000000E+000 +1.7000000E+023 -4.0900000E+000 +9.3780000E+003 / +PLOG / +5.0000000E+000 +4.3300000E+026 -5.0200000E+000 +1.2574000E+004 / +PLOG / +1.0000000E+001 +2.5900000E+029 -5.7800000E+000 +1.5275000E+004 / +PLOG / +3.0000000E+001 +7.8500000E+033 -7.0100000E+000 +1.9801000E+004 / +PLOG / +5.0000000E+001 +8.8400000E+035 -7.5800000E+000 +2.1918000E+004 / +C4H71-3OOH<=>C4H71-O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS +PLOG / +1.0000000E-002 +4.4100000E+035 -7.3700000E+000 +3.9745000E+004 / +PLOG / +1.0000000E-001 +6.6400000E+037 -7.6000000E+000 +4.4224000E+004 / +PLOG / +1.0000000E+000 +7.0900000E+037 -7.2400000E+000 +4.7692000E+004 / +PLOG / +2.0000000E+000 +1.9200000E+037 -6.9700000E+000 +4.8350000E+004 / +PLOG / +5.0000000E+000 +1.2000000E+036 -6.5100000E+000 +4.8849000E+004 / +PLOG / +1.0000000E+001 +7.1700000E+034 -6.0800000E+000 +4.8933000E+004 / +PLOG / +3.0000000E+001 +3.6900000E+032 -5.3200000E+000 +4.8614000E+004 / +PLOG / +5.0000000E+001 +3.0400000E+031 -4.9700000E+000 +4.8341000E+004 / +C4H71-3OOH<=>C2H3COCH3+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS +PLOG / +1.0000000E-002 +3.5800000E+023 -4.6400000E+000 +3.8121000E+004 / +PLOG / +1.0000000E-001 +2.8500000E+027 -5.3600000E+000 +4.3407000E+004 / +PLOG / +1.0000000E+000 +2.6300000E+029 -5.5300000E+000 +4.8042000E+004 / +PLOG / +2.0000000E+000 +2.8300000E+029 -5.4300000E+000 +4.9101000E+004 / +PLOG / +5.0000000E+000 +1.0400000E+029 -5.1800000E+000 +5.0137000E+004 / +PLOG / +1.0000000E+001 +2.1200000E+028 -4.8900000E+000 +5.0610000E+004 / +PLOG / +3.0000000E+001 +5.3900000E+026 -4.3300000E+000 +5.0818000E+004 / +PLOG / +5.0000000E+001 +7.7600000E+025 -4.0400000E+000 +5.0737000E+004 / +C4H71-O<=>C2H3+CH3CHO +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C4H71-O<=>AC3H5OCH2 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C4H71-O<=>CH2CH2COCH3 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C4H71-O<=>C2H3COCH3+H +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C4H71-O<=>C2H4+CH3CO +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +AC3H5OCH2<=>C3H5-A+CH2O +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +AC3H5OCH2<=>CH2CH2COCH3 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +AC3H5OCH2<=>C2H3COCH3+H +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +AC3H5OCH2<=>C3H6+HCO +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +CH2CH2COCH3<=>C2H3+CH3CHO +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +CH2CH2COCH3<=>C2H3COCH3+H +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +CH2CH2COCH3<=>C2H4+CH3CO +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C2H3+CH3CHO<=>C2H4+CH3CO +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C4H71-3+HO2<=>C4H72-1OOH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS +PLOG / +1.0000000E-002 +1.0000000E+007 -3.3000000E-001 -1.7896000E+004 / +PLOG / +1.0000000E-001 +1.1500000E+011 -1.1600000E+000 -1.4831000E+004 / +PLOG / +1.0000000E+000 +2.9500000E+016 -2.3300000E+000 -9.4510000E+003 / +PLOG / +2.0000000E+000 +7.6800000E+017 -2.6200000E+000 -7.7050000E+003 / +PLOG / +5.0000000E+000 +2.2100000E+019 -2.8900000E+000 -5.5560000E+003 / +PLOG / +1.0000000E+001 +1.1400000E+020 -2.9900000E+000 -4.1590000E+003 / +PLOG / +3.0000000E+001 +2.8000000E+020 -2.9600000E+000 -2.5030000E+003 / +PLOG / +5.0000000E+001 +2.4000000E+020 -2.8800000E+000 -1.9710000E+003 / +C4H71-3+HO2<=>C4H7O2-1+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS *3 +PLOG / +1.0000000E-002 +6.8100000E+020 -2.6800000E+000 +2.1700000E+002 / +PLOG / +1.0000000E-001 +2.2500000E+022 -3.1000000E+000 +1.5160000E+003 / +PLOG / +1.0000000E+000 +2.7500000E+027 -4.4900000E+000 +6.0670000E+003 / +PLOG / +2.0000000E+000 +6.2700000E+029 -5.1400000E+000 +8.2730000E+003 / +PLOG / +5.0000000E+000 +1.9600000E+033 -6.0900000E+000 +1.1661000E+004 / +PLOG / +1.0000000E+001 +1.1600000E+036 -6.8500000E+000 +1.4456000E+004 / +PLOG / +3.0000000E+001 +2.5100000E+040 -8.0400000E+000 +1.9009000E+004 / +PLOG / +5.0000000E+001 +2.1800000E+042 -8.5800000E+000 +2.1090000E+004 / +C4H71-3+HO2<=>SC3H5CHO+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS +PLOG / +1.0000000E-002 +1.6200000E+014 -1.6000000E+000 +1.5190000E+003 / +PLOG / +1.0000000E-001 +3.1900000E+015 -1.9600000E+000 +2.6200000E+003 / +PLOG / +1.0000000E+000 +1.6900000E+020 -3.2600000E+000 +6.8000000E+003 / +PLOG / +2.0000000E+000 +3.3900000E+022 -3.8900000E+000 +8.9180000E+003 / +PLOG / +5.0000000E+000 +1.0900000E+026 -4.8500000E+000 +1.2249000E+004 / +PLOG / +1.0000000E+001 +7.8100000E+028 -5.6300000E+000 +1.5058000E+004 / +PLOG / +3.0000000E+001 +3.1400000E+033 -6.8900000E+000 +1.9743000E+004 / +PLOG / +5.0000000E+001 +4.0700000E+035 -7.4800000E+000 +2.1927000E+004 / +C4H72-1OOH<=>C4H7O2-1+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS +PLOG / +1.0000000E-002 +5.0700000E+035 -7.3900000E+000 +3.9733000E+004 / +PLOG / +1.0000000E-001 +7.6900000E+037 -7.6300000E+000 +4.3994000E+004 / +PLOG / +1.0000000E+000 +2.7600000E+037 -7.1400000E+000 +4.7024000E+004 / +PLOG / +2.0000000E+000 +4.3200000E+036 -6.8100000E+000 +4.7507000E+004 / +PLOG / +5.0000000E+000 +1.2100000E+035 -6.2400000E+000 +4.7760000E+004 / +PLOG / +1.0000000E+001 +3.9200000E+033 -5.7400000E+000 +4.7658000E+004 / +PLOG / +3.0000000E+001 +8.6200000E+030 -4.8800000E+000 +4.7084000E+004 / +PLOG / +5.0000000E+001 +5.2900000E+029 -4.5000000E+000 +4.6721000E+004 / +C4H72-1OOH<=>SC3H5CHO+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS +PLOG / +1.0000000E-002 +1.1500000E+024 -4.7800000E+000 +3.8584000E+004 / +PLOG / +1.0000000E-001 +9.6500000E+027 -5.5100000E+000 +4.3561000E+004 / +PLOG / +1.0000000E+000 +2.3300000E+029 -5.5300000E+000 +4.7626000E+004 / +PLOG / +2.0000000E+000 +1.2900000E+029 -5.3500000E+000 +4.8469000E+004 / +PLOG / +5.0000000E+000 +1.8100000E+028 -4.9800000E+000 +4.9208000E+004 / +PLOG / +1.0000000E+001 +1.7600000E+027 -4.6100000E+000 +4.9458000E+004 / +PLOG / +3.0000000E+001 +1.5900000E+025 -3.9100000E+000 +4.9357000E+004 / +PLOG / +5.0000000E+001 +1.5800000E+024 -3.5800000E+000 +4.9164000E+004 / +C4H7O2-1<=>C3H5-S+CH2O +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C4H7O2-1<=>SC3H5OCH2-1 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C4H7O2-1<=>C3H6CHO-2 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C4H7O2-1<=>SC3H5CHO+H +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C4H7O2-1<=>C3H6+HCO +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +SC3H5OCH2-1<=>C3H5-S+CH2O +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +SC3H5OCH2-1<=>C3H6CHO-2 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +SC3H5OCH2-1<=>SC3H5CHO+H +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +SC3H5OCH2-1<=>C3H6+HCO +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C3H6CHO-2<=>C3H5-S+CH2O +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C3H6CHO-2<=>SC3H5CHO+H +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C3H6CHO-2<=>C3H6+HCO +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +C3H5-S+CH2O<=>C3H6+HCO +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RA_RO2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C4H71-3+CH3O2<=>C4H71-3OOCH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 +PLOG / +1.0000000E-002 +1.0300000E+001 +1.2400000E+000 -2.2589000E+004 / +PLOG / +1.0000000E-001 +1.8500000E+006 +8.0000000E-002 -1.8331000E+004 / +PLOG / +1.0000000E+000 +1.0100000E+013 -1.4500000E+000 -1.1709000E+004 / +PLOG / +2.0000000E+000 +7.4500000E+014 -1.8700000E+000 -9.6040000E+003 / +PLOG / +5.0000000E+000 +9.2500000E+016 -2.3100000E+000 -6.9910000E+003 / +PLOG / +1.0000000E+001 +1.4400000E+018 -2.5500000E+000 -5.2600000E+003 / +PLOG / +3.0000000E+001 +1.7300000E+019 -2.7100000E+000 -3.1400000E+003 / +PLOG / +5.0000000E+001 +2.6700000E+019 -2.7000000E+000 -2.4380000E+003 / +C4H71-3+CH3O2<=>C4H71-O+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 +PLOG / +1.0000000E-002 +3.4500000E+020 -2.6800000E+000 +2.2900000E+002 / +PLOG / +1.0000000E-001 +2.2500000E+022 -3.1800000E+000 +1.7600000E+003 / +PLOG / +1.0000000E+000 +4.3100000E+027 -4.6300000E+000 +6.4150000E+003 / +PLOG / +2.0000000E+000 +9.6000000E+029 -5.2800000E+000 +8.5780000E+003 / +PLOG / +5.0000000E+000 +2.7300000E+033 -6.2200000E+000 +1.1879000E+004 / +PLOG / +1.0000000E+001 +1.4900000E+036 -6.9700000E+000 +1.4600000E+004 / +PLOG / +3.0000000E+001 +2.7900000E+040 -8.1400000E+000 +1.9040000E+004 / +PLOG / +5.0000000E+001 +2.2200000E+042 -8.6700000E+000 +2.1071000E+004 / +C4H71-3OOCH3<=>C4H71-O+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 +PLOG / +1.0000000E-002 +2.2100000E+035 -7.3700000E+000 +3.9745000E+004 / +PLOG / +1.0000000E-001 +3.3200000E+037 -7.6000000E+000 +4.4224000E+004 / +PLOG / +1.0000000E+000 +3.5500000E+037 -7.2400000E+000 +4.7692000E+004 / +PLOG / +2.0000000E+000 +9.6000000E+036 -6.9700000E+000 +4.8350000E+004 / +PLOG / +5.0000000E+000 +6.0000000E+035 -6.5100000E+000 +4.8849000E+004 / +PLOG / +1.0000000E+001 +3.5900000E+034 -6.0800000E+000 +4.8933000E+004 / +PLOG / +3.0000000E+001 +1.8500000E+032 -5.3200000E+000 +4.8614000E+004 / +PLOG / +5.0000000E+001 +1.5200000E+031 -4.9700000E+000 +4.8341000E+004 / +C4H71-3+CH3O2<=>C4H72-1OOCH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 +PLOG / +1.0000000E-002 +5.0000000E+006 -3.3000000E-001 -1.7896000E+004 / +PLOG / +1.0000000E-001 +5.7500000E+010 -1.1600000E+000 -1.4831000E+004 / +PLOG / +1.0000000E+000 +1.4800000E+016 -2.3300000E+000 -9.4510000E+003 / +PLOG / +2.0000000E+000 +3.8400000E+017 -2.6200000E+000 -7.7050000E+003 / +PLOG / +5.0000000E+000 +1.1100000E+019 -2.8900000E+000 -5.5560000E+003 / +PLOG / +1.0000000E+001 +5.7000000E+019 -2.9900000E+000 -4.1590000E+003 / +PLOG / +3.0000000E+001 +1.4000000E+020 -2.9600000E+000 -2.5030000E+003 / +PLOG / +5.0000000E+001 +1.2000000E+020 -2.8800000E+000 -1.9710000E+003 / +C4H71-3+CH3O2<=>C4H7O2-1+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 +PLOG / +1.0000000E-002 +3.4100000E+020 -2.6800000E+000 +2.1700000E+002 / +PLOG / +1.0000000E-001 +1.1300000E+022 -3.1000000E+000 +1.5160000E+003 / +PLOG / +1.0000000E+000 +1.3800000E+027 -4.4900000E+000 +6.0670000E+003 / +PLOG / +2.0000000E+000 +3.1400000E+029 -5.1400000E+000 +8.2730000E+003 / +PLOG / +5.0000000E+000 +9.8000000E+032 -6.0900000E+000 +1.1661000E+004 / +PLOG / +1.0000000E+001 +5.8000000E+035 -6.8500000E+000 +1.4456000E+004 / +PLOG / +3.0000000E+001 +1.2600000E+040 -8.0400000E+000 +1.9009000E+004 / +PLOG / +5.0000000E+001 +1.0900000E+042 -8.5800000E+000 +2.1090000E+004 / +C4H72-1OOCH3<=>C4H7O2-1+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 +PLOG / +1.0000000E-002 +2.5400000E+035 -7.3900000E+000 +3.9733000E+004 / +PLOG / +1.0000000E-001 +3.8500000E+037 -7.6300000E+000 +4.3994000E+004 / +PLOG / +1.0000000E+000 +1.3800000E+037 -7.1400000E+000 +4.7024000E+004 / +PLOG / +2.0000000E+000 +2.1600000E+036 -6.8100000E+000 +4.7507000E+004 / +PLOG / +5.0000000E+000 +6.0500000E+034 -6.2400000E+000 +4.7760000E+004 / +PLOG / +1.0000000E+001 +1.9600000E+033 -5.7400000E+000 +4.7658000E+004 / +PLOG / +3.0000000E+001 +4.3100000E+030 -4.8800000E+000 +4.7084000E+004 / +PLOG / +5.0000000E+001 +2.6500000E+029 -4.5000000E+000 +4.6721000E+004 / +C4H71-3+C2H5O2<=>C4H71-O+C2H5O +3.8000000E+012 +0.0000000E+000 -1.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 +IC3H7O2+C4H71-3<=>IC3H7O+C4H71-O +3.8000000E+012 +0.0000000E+000 -1.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 +NC3H7O2+C4H71-3<=>NC3H7O+C4H71-O +3.8000000E+012 +0.0000000E+000 -1.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 +C4H71-O<=>C2H3CHO+CH3 +7.9400000E+014 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION +C4H71-3+O<=>C2H3CHO+CH3 +6.0300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RA_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C4H71-3+O2<=>C4H6+HO2 +1.0700000E+000 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\COMMENT:!*2 +H+C4H71-3<=>C4H6+H2 +3.1600000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C2H5+C4H71-3<=>C4H6+C2H6 +3.9800000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980 +C2H3+C4H71-3<=>C2H4+C4H6 +3.9800000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980 +C3H5-A+C4H71-3<=>C3H6+C4H6 +6.3100000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980 +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA +!___________________________________________________________________________________________________________ +C4H71-3+C4H71-3<=>C8H141-5,3-4 +4.1100000E+016 -1.2600000E+000 +1.5606200E+003 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 +C4H71-3+C4H71-3<=>C8H141-5,3 +4.1100000E+016 -1.2600000E+000 +1.5606200E+003 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 +C4H71-3+C4H71-3<=>C8H142-6 +4.1100000E+016 -1.2600000E+000 +1.5606200E+003 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 +C8H141-5,3-4+OH<=>C8H131-5,3-4,TA+H2O +2.5000000E+006 +2.0000000E+000 -2.6290600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+OH<=>C8H131-5,3,TA+H2O +1.3000000E+006 +2.0000000E+000 -2.6290600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+OH<=>C8H131-5,3,SA+H2O +3.2000000E+006 +2.0000000E+000 -1.4340300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+OH<=>C8H131-5,3,PA+H2O +3.0000000E+006 +2.0000000E+000 -2.3901000E+002 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+OH<=>C8H132-6,SA+H2O +6.3000000E+006 +2.0000000E+000 -1.4340300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+OH<=>C8H132-6,PA+H2O +6.0000000E+006 +2.0000000E+000 -2.3901000E+002 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3-4+HO2<=>C8H131-5,3-4,TA+H2O2 +3.2000000E+004 +2.6000000E+000 +1.0755260E+004 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+HO2<=>C8H131-5,3,TA+H2O2 +1.6000000E+004 +2.6000000E+000 +1.0755260E+004 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+HO2<=>C8H131-5,3,SA+H2O2 +6.3000000E+003 +2.6000000E+000 +1.2428300E+004 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+HO2<=>C8H131-5,3,PA+H2O2 +9.5000000E+003 +2.6000000E+000 +1.3862330E+004 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+HO2<=>C8H132-6,SA+H2O2 +1.3000000E+004 +2.6000000E+000 +1.2428300E+004 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+HO2<=>C8H132-6,PA+H2O2 +1.9000000E+004 +2.6000000E+000 +1.3862330E+004 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3-4+H<=>C8H131-5,3-4,TA+H2 +5.0000000E+004 +2.5000000E+000 -2.8680700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+H<=>C8H131-5,3,TA+H2 +2.5000000E+004 +2.5000000E+000 -2.8680700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+H<=>C8H131-5,3,SA+H2 +5.0000000E+004 +2.5000000E+000 -1.6730400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+H<=>C8H131-5,3,PA+H2 +1.9000000E+005 +2.5000000E+000 +2.3900600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+H<=>C8H132-6,SA+H2 +1.0000000E+005 +2.5000000E+000 -1.6730400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+H<=>C8H132-6,PA+H2 +3.8000000E+005 +2.5000000E+000 +2.3900600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3-4+O<=>C8H131-5,3-4,TA+OH +6.3000000E+010 +7.0000000E-001 +1.1950300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+O<=>C8H131-5,3,TA+OH +3.2000000E+010 +7.0000000E-001 +1.1950300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+O<=>C8H131-5,3,SA+OH +8.0000000E+010 +7.0000000E-001 +3.1070700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+O<=>C8H131-5,3,PA+OH +6.3000000E+010 +7.0000000E-001 +5.9751400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+O<=>C8H132-6,SA+OH +1.6000000E+011 +7.0000000E-001 +3.1070700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+O<=>C8H132-6,PA+OH +1.3000000E+011 +7.0000000E-001 +5.9751400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3-4+CH3<=>C8H131-5,3-4,TA+CH4 +1.6000000E+012 +0.0000000E+000 +5.2581300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+CH3<=>C8H131-5,3,TA+CH4 +7.9000000E+011 +0.0000000E+000 +5.2581300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+CH3<=>C8H131-5,3,SA+CH4 +1.6000000E+012 +0.0000000E+000 +6.9311700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3+CH3<=>C8H131-5,3,PA+CH4 +1.5000000E-001 +3.5000000E+000 +5.7361400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+CH3<=>C8H132-6,SA+CH4 +3.2000000E+012 +0.0000000E+000 +6.9311700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H142-6+CH3<=>C8H132-6,PA+CH4 +3.0000000E-001 +3.5000000E+000 +5.7361400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES +C8H141-5,3-4+O2<=>C8H131-5,3-4,TA+HO2 +1.6000000E+013 +0.0000000E+000 +3.5420000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY !\COMMENT: !ESTIMATED BY THE AVERAGE DIFFERENCE BETWEEN PRIMARY&SECONDARY ALKANE ABSTRACTION +C8H141-5,3+O2<=>C8H131-5,3,TA+HO2 +8.0000000E+012 +0.0000000E+000 +3.5420000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY !\COMMENT: !ESTIMATED BY THE AVERAGE DIFFERENCE BETWEEN PRIMARY&SECONDARY ALKANE ABSTRACTION +C8H141-5,3+O2<=>C8H131-5,3,SA+HO2 +2.0000000E+013 +0.0000000E+000 +3.7190000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY +C8H141-5,3+O2<=>C8H131-5,3,PA+HO2 +2.0000000E+013 +0.0000000E+000 +3.9390000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY +C8H142-6+O2<=>C8H132-6,SA+HO2 +4.0000000E+013 +0.0000000E+000 +3.7190000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY +C8H142-6+O2<=>C8H132-6,PA+HO2 +4.0000000E+013 +0.0000000E+000 +3.9390000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY +C6H101-3,3+C2H3<=>C8H131-5,3-4,TA +4.4000000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 +B13DE2M+C3H5-S<=>C8H131-5,3,TA +4.4000000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 +C6H10D24+C2H3<=>C8H131-5,3,SA +8.8000000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 +C4H6+C4H71-3<=>C8H131-5,3,PA +1.3000000E+003 +2.4800000E+000 +8.5200000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 +C5H81-3+C3H5-S<=>C8H132-6,SA +8.8000000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 +C4H6+C4H71-3<=>C8H132-6,PA +1.3000000E+003 +2.4800000E+000 +8.5200000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 +C6H101-3,3<=>C2H3+C4H72-2 +2.5000000E+015 +0.0000000E+000 +9.9500000E+004 !\AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH +C6H10D24<=>C3H5-S+C3H5-S +2.5000000E+015 +0.0000000E+000 +9.9500000E+004 !\AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH +C8H131-5,3-4,TA+HO2<=>C8H131-5,3-4,TAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# +C8H131-5,3,TA+HO2<=>C8H131-5,3,TAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# +C8H131-5,3,SA+HO2<=>C8H131-5,3,SAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# +C8H131-5,3,PA+HO2<=>C8H131-5,3,PAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# +C8H132-6,SA+HO2<=>C8H132-6,SAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# +C8H132-6,PA+HO2<=>C8H132-6,PAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# +C4H71-3+C2H3COCH3<=>C8H131-5,3-4,TAO +2.5000000E+010 +0.0000000E+000 +1.0090000E+004 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. +C4H71-3+C2H3COCH3<=>C8H131-5,3,TAO +2.5000000E+010 +0.0000000E+000 +1.0090000E+004 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. +C4H71-3+SC3H5CHO<=>C8H131-5,3,SAO +3.3300000E+010 +0.0000000E+000 +6.3970000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. +C7H111-5,3,6P+CH2O<=>C8H131-5,3,PAO +1.0000000E+011 +0.0000000E+000 +3.4960000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. +C4H71-3+SC3H5CHO<=>C8H132-6,SAO +3.3300000E+010 +0.0000000E+000 +6.3970000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. +C7H111-5,1P+CH2O<=>C8H132-6,PAO +1.0000000E+011 +0.0000000E+000 +3.4960000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. +CC5H9-A+C2H2<=>C7H111-5,3,6P +1.3200000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. +C5H92-5+C2H2<=>C7H111-5,1P +1.3200000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RP_O2 \A \N \EA +!___________________________________________________________________________________________________________ +C4H71-4+O2<=>C4H6+HO2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !JET SURF 2.0, ADD 2505 KWZ +C4H71-4+O2<=>C4H71-4O2 +6.8650000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4+HO2<=>C4H7O1-4+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +CH3O2+C4H71-4<=>CH3O+C4H7O1-4 +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+H2<=>C4H71-4OOH+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+HO2<=>C4H71-4OOH+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+H2O2<=>C4H71-4OOH+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+CH4<=>C4H71-4OOH+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+CH3OH<=>C4H71-4OOH+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+CH2O<=>C4H71-4OOH+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C2H6<=>C4H71-4OOH+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+CH3CHO<=>C4H71-4OOH+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C2H4<=>C4H71-4OOH+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C3H6<=>C4H71-4OOH+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C2H5CHO<=>C4H71-4OOH+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C2H3CHO<=>C4H71-4OOH+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C3H8<=>C4H71-4OOH+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C3H8<=>C4H71-4OOH+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+CH3<=>C4H7O1-4+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C2H5<=>C4H7O1-4+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+IC3H7<=>C4H7O1-4+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+NC3H7<=>C4H7O1-4+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C3H5-A<=>C4H7O1-4+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+PC4H9<=>C4H7O1-4+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+SC4H9<=>C4H7O1-4+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C4H71-3<=>C4H7O1-4+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4OOH<=>C4H7O1-4+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+CH3O2=>C4H7O1-4+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+CH3CO3=>C4H7O1-4+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C2H5O2=>C4H7O1-4+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+NC3H7O2=>C4H7O1-4+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+IC3H7O2=>C4H7O1-4+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+C4H71-4O2=>C4H7O1-4+C4H7O1-4+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2+SC4H9O2=>C4H7O1-4+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: +C4H71-4O2<=>C4H61-3OOH4 +4.0090000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H61-3OOH4<=>C2H3CHOCH2+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H61-3OOH4<=>C4H6O25+OH +1.7200000E+008 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF: !\COMMENT: +C2H3CHOCH2+H=>C2H3+CH2CO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +C2H3CHOCH2+O=>C2H3+CH2CO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +C2H3CHOCH2+OH=>C2H3+CH2CO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +C2H3CHOCH2+HO2=>C2H3+CH2CO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF: !\COMMENT: +C2H3CHOCH2+CH3=>C2H3+CH2CO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF: !\COMMENT: +C2H3CHOCH2+CH3O2=>C2H3+CH2CO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H6O25+H<=>CH2CHCHCHO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +C4H6O25+O<=>CH2CHCHCHO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +C4H6O25+OH<=>CH2CHCHCHO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +C4H6O25+HO2<=>CH2CHCHCHO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H6O25+CH3<=>CH2CHCHCHO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H6O25+CH3O2<=>CH2CHCHCHO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF: !\COMMENT: +C4H61-3OOH4+HO2<=>C4H6O1-3OOH4+OH +4.1000000E+003 +2.7400000E+000 +1.1444000E+003 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM +C4H61-3OOH4+HO2<=>C4H6O2-1OOH4+OH +4.1000000E+003 +2.7400000E+000 +1.1444000E+003 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM +C4H6O1-3OOH4<=>C2H3CHO+CH2O+OH +6.7000000E+039 -8.3800000E+000 +2.2782000E+004 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM +C4H6O1-3OOH4<=>C2H3+HO2CH2CHO +2.6700000E+034 -6.6300000E+000 +2.2672000E+004 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RSP_O2 \A \N \EA +!___________________________________________________________________________________________________________ +C4H71-1+O2<=>C4H71-1O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A +C4H71-1O2<=>C3H6CHO-3+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A +C4H71-1O2<=>C2H5CHCO+OH +1.5500000E+024 -3.8700000E+000 +4.9850000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A +!16_03 !C2H3CHO+CH3<=>C4H7O1-1 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RSV_O2 \A \N \EA +!___________________________________________________________________________________________________________ +C4H71-2+O2<=>C4H71-2O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A +C4H71-2O2<=>C2H5COCH2+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A +!16_03 !CH2CO+C2H5<=>C4H7O1-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 +C4H72-2+O2<=>C4H72-2O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A +C4H72-2O2<=>CH3CHCOCH3+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A +!16_03 !CH3CHCO+CH3<=>C4H7O2-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +!*******************************************H ADDITION*********************************************! +C4H8-1+H<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS +PLOG / +1.0000000E-003 +2.5500000E+006 +1.9300000E+000 +5.5640000E+003 / +PLOG / +1.0000000E-002 +5.5600000E+006 +1.8300000E+000 +5.8020000E+003 / +PLOG / +1.0000000E-001 +1.2100000E+009 +1.1800000E+000 +7.4720000E+003 / +PLOG / +1.0000000E+000 +9.4700000E+016 -1.0300000E+000 +1.3413000E+004 / +PLOG / +1.0000000E+001 +4.5000000E+028 -4.2400000E+000 +2.3618000E+004 / +PLOG / 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ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +NC3H7CHO+H<=>PC4H8OH-1 +9.8000000E+010 +1.1920556E+000 +8.7855658E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C2H3OH+C2H5<=>PC4H8OH-1 +3.0000000E+006 +1.8344228E+000 +7.3379231E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C4H8-1+OH<=>PC4H8OH-2 +2.1000000E+006 +1.8058436E+000 -3.2923340E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 !\COMMENT !*2*0.75 +C4H71-1OH+H<=>PC4H8OH-2 +1.6000000E+010 +1.1140330E+000 +4.3892377E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C4H72-1OH+H<=>PC4H8OH-2 +2.7000000E+011 -1.3433162E-001 +1.5846588E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C3H6+CH2OH<=>PC4H8OH-3 +7.0000000E+003 +2.4268073E+000 +7.0635143E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C4H71-4OH+H<=>PC4H8OH-3 +1.5000000E+011 +8.8281162E-001 +2.7506294E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +SC4H8OH-1<=>PC4H8OH-3 +2.9000000E+008 +1.3771432E+000 +3.7865971E+004 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C3H6+CH2OH<=>PC4H8OH-4 +7.0000000E+003 +2.4268073E+000 +7.0635143E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C4H71-4OH+H<=>PC4H8OH-4 +1.5000000E+011 +8.8281162E-001 +2.7506294E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +SC4H8OH-1<=>PC4H8OH-4 +2.9000000E+008 +1.3771432E+000 +3.7865971E+004 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +NC3H7CHO+H<=>PC4H9O +4.7000000E+009 +1.4346938E+000 +4.3578901E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +NC3H7+CH2O<=>PC4H9O +5.0000000E+003 +2.4251635E+000 +3.2388952E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C4H71-2OH+H<=>SC4H8OH-2 +1.4000000E+008 +1.5155021E+000 +2.1884142E+002 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C2H5COCH3+H<=>SC4H8OH-2 +7.0000000E+007 +1.8013421E+000 +1.3223122E+004 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C4H8-1+OH<=>SC4H8OH-1 +7.0000000E+005 +1.8018819E+000 -3.2902438E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 !\COMMENT !*2*0.25 +C2H3OH+C2H5<=>SC4H8OH-1 +6.4000000E+006 +1.6708958E+000 +1.0270243E+004 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C4H8-2+OH<=>SC4H8OH-3 +1.4000000E+006 +1.8018819E+000 -3.2902438E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 !\COMMENT !*2*0.25*2 +SC3H5OH+CH3<=>SC4H8OH-3 +6.4000000E+006 +1.6708958E+000 +1.0270243E+004 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C2H5COCH3+H<=>SC4H9O +2.7000000E+007 +1.7563257E+000 +6.2061519E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C2H5CHO+CH3<=>SC4H9O +1.2000000E+004 +2.2838256E+000 +7.9781023E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 +C4H71-4OH+OH<=>C4H64,2-1OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH +C4H71-4OH+HO2<=>C4H64,2-1OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +PC4H8OH-2+O2<=>PC4H8OH-2O2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PC4H8OH-2O2<=>SQC4H8OP +2.9100000E+012 -2.2600000E-001 +2.2300000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PC4H8OH-2O2<=>C4H72-1OH+HO2 +3.6400000E+014 -7.1100000E-001 +3.2710000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PC4H8OH-2O2<=>C4H71-1OH+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SQC4H8OP=>C2H5CHO+CH2O+OH +5.3600000E+012 -8.0000000E-002 +1.0790000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PC4H8OH-2O2<=>NC4KET21OH+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: !DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH SC4H8OH-1 SYSTEM) +C4H72-1OH+OH<=>C4H64,2-1OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3692000E+002 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) +C4H72-1OH+OH<=>C4H63,1-1OH+H2O +2.6900000E+006 +2.2000000E+000 -4.3692000E+002 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) +C4H72-1OH+HO2<=>C4H64,2-1OH+H2O2 +1.7250000E-001 +4.0000000E+000 +1.2103000E+004 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) +C4H72-1OH+HO2<=>C4H63,1-1OH+H2O2 +2.3000000E-001 +4.0000000E+000 +1.2103000E+004 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) +C4H71-1OH+OH<=>C4H63,1-1OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH +C4H71-1OH+HO2<=>C4H63,1-1OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH +C4H64,2-1OH<=>C4H6+OH +7.0350000E+016 -1.0120000E+000 +3.6070000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 +C4H63,1-1OH<=>C4H5OH-13+H +7.7220000E+012 +4.8800000E-001 +4.3940000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 +C4H5OH-13<=>C4H5-N+OH +5.6100000E+021 -1.6120000E+000 +1.0600000E+005 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 +C4H5OH-13<=>C2H3+CH2CHO +2.8160000E+024 -2.3810000E+000 +9.0130000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 +NC4KET21OH+OH<=>C2H4COCH2OH+H2O +8.4500000E+011 +0.0000000E+000 -2.2800000E+002 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET21OH+HO2<=>C2H4COCH2OH+H2O2 +2.0000000E+011 +0.0000000E+000 +8.6980000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET21OH+O<=>C2H4COCH2OH+OH +3.0700000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET21OH+H<=>C2H4COCH2OH+H2 +4.4600000E+006 +2.0000000E+000 +3.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET21OH+O2<=>C2H4COCH2OH+HO2 +1.5500000E+013 +0.0000000E+000 +4.1970000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET21OH+CH3<=>C2H4COCH2OH+CH4 +1.7400000E+000 +3.4600000E+000 +3.6800000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET21OH+CH3O<=>C2H4COCH2OH+CH3OH +1.4500000E+011 +0.0000000E+000 +2.7710000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET21OH+CH3O2<=>C2H4COCH2OH+CH3O2H +2.0000000E+012 +0.0000000E+000 +1.5250000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET21OH+C2H3<=>C2H4COCH2OH+C2H4 +3.0000000E+011 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET21OH+C2H5<=>C2H4COCH2OH+C2H6 +3.0000000E+010 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +C2H4COCH2OH<=>CH3CHCO+CH2OH +9.4400000E+029 -4.9300000E+000 +3.8330000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC4H9<=>C3H6+CH3 +PC4H8OH-2O2<=>SQC4H7OHP-4 +1.4390000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:SHARMA +SQC4H7OHP-4<=>CY(CCCO)COH+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) +SQC4H7OHP-4=>OH+HOCH2CHO+C2H4 +3.0800000E+008 +1.5000000E+000 +2.3500000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) +CY(CCCO)COH+H=>C2H4+HOCH2CO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+O=>C2H4+HOCH2CO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+OH=>C2H4+HOCH2CO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+HO2=>C2H4+HOCH2CO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+CH3=>C2H4+HOCH2CO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+CH3O2=>C2H4+HOCH2CO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+H=>CH2O+CH2CCH2OH+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+O=>CH2O+CH2CCH2OH+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+OH=>CH2O+CH2CCH2OH+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+HO2=>CH2O+CH2CCH2OH+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+CH3=>CH2O+CH2CCH2OH+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CY(CCCO)COH+CH3O2=>CH2O+CH2CCH2OH+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +HOCH2CO<=>CH2OH+CO +1.0700000E+012 +6.3000000E-001 +1.6900000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CO<=>CH3+CO +SQC4H7OHP-4+O2<=>SQC4H7OHP-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +SQC4H7OHP-4O2<=>C4H6OHOOH1-4-3+HO2 +1.4400000E+007 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +SQC4H7OHP-4O2<=>NC4KET24OH-1+OH +5.7900000E+001 +2.9000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +C4H6OHOOH1-4-3=>C2H3CHO+CH2OH+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +C4H6OHOOH1-4-3=>HOCH2CHO+C2H3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +NC4KET24OH-1=>CH2O+HOCH2COCH2+OH +1.5000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +HOCH2CHO+O2<=>HOCH2CO+HO2 +3.0100000E+013 +0.0000000E+000 +3.9150000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS +HOCH2CHO+O<=>HOCH2CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS +HOCH2CHO+H<=>HOCH2CO+H2 +1.3100000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS +HOCH2CHO+OH<=>HOCH2CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS +HOCH2CHO+HO2<=>HOCH2CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS +HOCH2CHO+CH3<=>HOCH2CO+CH4 +7.0800000E-004 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS +HOCH2CHO+CH3O2<=>HOCH2CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS +HOCH2CHO+CH3CO3<=>HOCH2CO+CH3CO3H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +SC4H8OH-1+O2<=>SC4H8OH-1O2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SC4H8OH-1O2<=>PQC4H8OS +9.3000000E+010 -3.6000000E-002 +2.2890000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SC4H8OH-1O2<=>NC4KET12OH+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PQC4H8OS=>C2H5CHO+CH2O+OH +6.7000000E+039 -8.3800000E+000 +2.2782000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PQC4H8OS=>C2H5+HO2CH2CHO +2.6700000E+034 -6.6300000E+000 +2.2672000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SC4H8OH-1O2<=>C4H71-2OH+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF:DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH PC4H8OH-2 SYSTEM) +SC4H8OH-1O2<=>PQC4H7OHS-3 +1.3600000E+007 +1.3000000E+000 +1.8200000E+004 !\AUTHOR: !\REF:SHARMA +PQC4H7OHS-3<=>CCY(COCC)OH+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) +PQC4H7OHS-3=>OH+CH2O+SC3H5OH +1.2300000E+009 +1.3000000E+000 +2.4900000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) +C4H71-2OH+OH<=>C4H63,1-2OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH +C4H71-2OH+HO2<=>C4H63,1-2OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH +C4H63,1-2OH<=>C4H612+OH +7.0350000E+016 -1.0120000E+000 +3.6070000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 +NC4KET12OH+H<=>C2H5CHOHCO+H2 +1.0000000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+OH<=>C2H5CHOHCO+H2O +1.7000000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+O<=>C2H5CHOHCO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+HO2<=>C2H5CHOHCO+H2O2 +9.5000000E+003 +2.7000000E+000 +1.1520000E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+CH3<=>C2H5CHOHCO+CH4 +1.4200000E-003 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+C2H5<=>C2H5CHOHCO+C2H6 +7.3600000E+004 +2.0000000E+000 +5.9170900E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+CH3O<=>C2H5CHOHCO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+CH3O2<=>C2H5CHOHCO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+O2<=>C2H5CHOHCO+HO2 +9.0300000E+013 +0.0000000E+000 +4.3320000E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+C2H3<=>C2H5CHOHCO+C2H4 +3.2560000E+005 +2.0000000E+000 +3.9656900E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +NC4KET12OH+C2H5O<=>C2H5CHOHCO+C2H5OH +6.0300000E+011 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +C2H5CHOHCO<=>C3H6OH1-1+CO +5.7800000E+014 +0.0000000E+000 +1.6843510E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. +C3H6OH1-1<=>C2H5CHO+H +8.9810000E+011 +2.7100000E-001 +3.2990000E+004 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. +C2H3OH+CH3<=>C3H6OH1-1 +2.0400000E+040 -8.2500000E+000 +2.4214000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 +DUP +C2H3OH+CH3<=>C3H6OH1-1 +1.6600000E+021 -3.1700000E+000 +1.0241000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 +DUP +CCY(COCC)OH+H=>OH+C2H3COCH3+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+O=>OH+C2H3COCH3+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+OH=>OH+C2H3COCH3+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+HO2=>OH+C2H3COCH3+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+CH3=>OH+C2H3COCH3+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+CH3O2=>OH+C2H3COCH3+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+H=>OH+SC3H5CHO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+O=>OH+SC3H5CHO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+OH=>OH+SC3H5CHO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+HO2=>OH+SC3H5CHO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+CH3=>OH+SC3H5CHO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+CH3O2=>OH+SC3H5CHO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+H=>C2H3OH+CH3CO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+O=>C2H3OH+CH3CO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+OH=>C2H3OH+CH3CO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+HO2=>C2H3OH+CH3CO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+CH3=>C2H3OH+CH3CO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+CH3O2=>C2H3OH+CH3CO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+H=>HCO+SC3H5OH+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+O=>HCO+SC3H5OH+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+OH=>HCO+SC3H5OH+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+HO2=>HCO+SC3H5OH+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+CH3=>HCO+SC3H5OH+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +CCY(COCC)OH+CH3O2=>HCO+SC3H5OH+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE +PQC4H7OHS-3+O2<=>PQC4H7OHS-3O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +PQC4H7OHS-3O2<=>NC4KET13OH-2+OH +1.0900000E+004 +2.4000000E+000 +1.9900000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +NC4KET13OH-2=>CH3CHO+HOCHCHO+OH +1.0500000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +PQC4H7OHS-3O2<=>C4H7O2-1,3OOH +2.9100000E+012 -2.2600000E-001 +2.2300000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PQC4H7OHS-3O2<=>C4H6OHOOH1-3-4+HO2 +3.6400000E+014 -7.1100000E-001 +3.2710000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PQC4H7OHS-3O2<=>C4H6OHOOH2-2-1+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +C4H7O2-1,3OOH=>C3KET12+CH2O+OH +5.3600000E+012 -8.0000000E-002 +1.0790000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +C4H7O2-1,3OOH=>HO2CH2CHO+CH3CHO+OH +6.7000000E+039 -8.3800000E+000 +2.2782000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +PQC4H7OHS-3O2<=>NC4KET24OH-3+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +HOCHCHO+O<=>CHOCHO+OH +1.4600000E-003 +4.7300000E+000 +1.7270000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O +HOCHCHO+OH<=>CHOCHO+H2O +5.8100000E-003 +4.2800000E+000 -3.5600000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O +HOCHCHO+H<=>CHOCHO+H2 +9.4500000E+002 +3.1400000E+000 +8.7011000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O +HOCHCHO+HO2<=>CHOCHO+H2O2 +6.4700000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O +HOCHCHO+CH3<=>CHOCHO+CH4 +2.0350000E+000 +3.5700000E+000 +7.7210000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O +HOCHCHO+CH3O2<=>CHOCHO+CH3O2H +3.2360000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O +C4H6OHOOH1-3-4=>CH2O+PC3H4OH-3+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 +C4H6OHOOH2-2-1=>CH2O+PC3H4OH-1+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 +NC4KET24OH-3=>CH2O+CH3COCHOH+OH +1.5000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 +PC3H4OH-3<=>C2H3CHO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +PC3H4OH-3<=>C3H5O +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +PC3H4OH-3<=>CH2CCH2OH +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +PC3H4OH-3+O2<=>C2H3CHO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +PC3H4OH-1<=>CH3CHCO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +PC3H4OH-1<=>PC3H4OH-2 +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +PC3H4OH-1+O2<=>CH3CHCO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +CH3COCHOH<=>CH3COCHO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +CH3COCHOH<=>CH3COCH2O +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +CH3COCHOH+O2<=>CH3COCHO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +SC4H8OH-3+O2<=>SC4H8OH-3O2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SC4H8OH-3O2<=>SQC4H8OS +2.9100000E+012 -2.2600000E-001 +2.2300000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SC4H8OH-3O2<=>C4H71-3OH+HO2 +3.6400000E+014 -7.1100000E-001 +3.2710000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SC4H8OH-3O2<=>C4H72-2OH+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SQC4H8OS=>CH3CHO+CH3CHO+OH +2.6800000E+013 -8.0000000E-002 +1.0790000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !*5 +SC4H8OH-3O2<=>NC4KET23OH+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SC4H8OH-3O2<=>SQC4H7OHS-4 +1.4390000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:SHARMA +SQC4H7OHS-4<=>CCY(COCC)OH+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) +SQC4H7OHS-4=>OH+CH3CHO+C2H3OH +3.0800000E+008 +1.5000000E+000 +2.3500000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) +C4H71-3OH+OH<=>C4H63,1-3OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH +C4H71-3OH+HO2<=>C4H63,1-3OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH +C4H72-2OH+OH<=>C4H63,1-3OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH +C4H72-2OH+HO2<=>C4H63,1-3OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH +C4H63,1-3OH<=>C4H6+OH +7.0350000E+016 -1.0120000E+000 +3.6070000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 +NC4KET23OH+OH<=>CH3COCOHCH3+H2O +8.4500000E+011 +0.0000000E+000 -2.2800000E+002 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET23OH+HO2<=>CH3COCOHCH3+H2O2 +2.0000000E+011 +0.0000000E+000 +8.6980000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET23OH+O<=>CH3COCOHCH3+OH +3.0700000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET23OH+H<=>CH3COCOHCH3+H2 +4.4600000E+006 +2.0000000E+000 +3.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET23OH+O2<=>CH3COCOHCH3+HO2 +1.5500000E+013 +0.0000000E+000 +4.1970000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET23OH+CH3<=>CH3COCOHCH3+CH4 +1.7400000E+000 +3.4600000E+000 +3.6800000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET23OH+CH3O<=>CH3COCOHCH3+CH3OH +1.4500000E+011 +0.0000000E+000 +2.7710000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET23OH+CH3O2<=>CH3COCOHCH3+CH3O2H +2.0000000E+012 +0.0000000E+000 +1.5250000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET23OH+C2H3<=>CH3COCOHCH3+C2H4 +3.0000000E+011 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +NC4KET23OH+C2H5<=>CH3COCOHCH3+C2H6 +3.0000000E+010 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +CH3COHCO+CH3<=>CH3COCOHCH3 +1.2300000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +CH3COHCO+OH<=>SC2H4OH+CO2 +1.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +CH3COHCO+H<=>SC2H4OH+CO +4.4000000E+012 +0.0000000E+000 +1.4590000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS +SQC4H7OHS-4+O2<=>SQC4H7OHS-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +SQC4H7OHS-4O2<=>NC4KET24OH-3+OH +5.7900000E+001 +2.9000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +SQC4H7OHS-4O2<=>C4H7O2-1,3OOH +9.3000000E+010 -3.6000000E-002 +2.2890000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SQC4H7OHS-4O2<=>C4H6OHOOH1-2-3+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +SQC4H7OHS-4O2<=>NC4KET13OH-2+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. +C4H6OHOOH1-2-3=>CH2COHCHO+CH3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +C4H6OHOOH1-2-3=>CH3CHO+SC2H2OH+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 +SC2H2OH+HCO<=>CH2COHCHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +CH2COHCHO+H<=>CH2COHCO+H2 +1.3400000E+013 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +CH2COHCHO+O<=>CH2COHCO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +CH2COHCHO+OH<=>CH2COHCO+H2O +9.2400000E+006 +1.5000000E+000 -9.6200000E+002 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +CH2COHCHO+O2<=>CH2COHCO+HO2 +1.0050000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +CH2COHCHO+HO2<=>CH2COHCO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +CH2COHCHO+CH3<=>CH2COHCO+CH4 +2.6080000E+006 +1.7800000E+000 +5.9110000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +CH2COHCHO+C2H3<=>CH2COHCO+C2H4 +1.7400000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +CH2COHCHO+CH3O<=>CH2COHCO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +CH2COHCHO+CH3O2<=>CH2COHCO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +SC2H2OH+CO<=>CH2COHCO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS +SC2H2OH<=>CH2CO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +SC2H2OH<=>HCCOH+H +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +SC2H2OH<=>C2H2OH +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +SC2H2OH+O2<=>CH2CO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +SC2H2OH+O2<=>HCCOH+HO2 +5.5120000E+003 +2.4950000E+000 -4.1400000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +!___________________________________________________________________________________________________________ +C4H8-1+O<=>NC3H7+HCO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O +C4H8-1+O=>CH2CO+C2H5+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O +C4H8-1+O=>C2H5CHCO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O +C4H8-2+O<=>CH3+C2H5CO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O +C4H8-2+O=>CH2CO+C2H5+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O +C4H8-2+O=>C2H5CHCO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA +!___________________________________________________________________________________________________________ +SC4H9O2<=>C4H8-2+HO2 +7.2500000E+009 +8.0000000E-001 +2.9900000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) +DUP +SC4H9O2<=>C4H8-2+HO2 +1.7000000E+010 +6.7000000E-001 +3.0700000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) +DUP +C4H8OOH1-2<=>C4H8-1+HO2 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:VILLANO !\COMMENT: QRRK +PLOG / +1.0000000E-002 +1.0900000E+013 -1.3800000E+000 +9.1130000E+003 / +PLOG / +1.0000000E-001 +2.9300000E+018 -2.6000000E+000 +1.3142000E+004 / +PLOG / +1.0000000E+000 +7.8000000E+024 -4.0500000E+000 +1.8999000E+004 / +PLOG / +2.0000000E+000 +1.7600000E+026 -4.3200000E+000 +2.0657000E+004 / +PLOG / +5.0000000E+000 +7.8600000E+026 -4.3500000E+000 +2.2246000E+004 / +PLOG / +1.0000000E+001 +1.7300000E+026 -4.0600000E+000 +2.2736000E+004 / +PLOG / +3.0000000E+001 +1.3900000E+023 -3.0400000E+000 +2.2032000E+004 / +PLOG / +5.0000000E+001 +1.4500000E+021 -2.4300000E+000 +2.1227000E+004 / +C4H8-1+HO2<=>C4H8OOH2-1 +1.4600000E-001 +3.4500000E+000 +5.7980000E+003 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 +PLOG / +1.3300000E-002 +9.7400000E+005 +4.1000000E-001 +7.5700000E+003 / +PLOG / +1.0000000E+000 +8.4300000E+014 -1.7600000E+000 +1.2124000E+004 / +PLOG / +1.0000000E+001 +1.8200000E+020 -3.0300000E+000 +1.6135000E+004 / +PLOG / +1.0000000E+002 +8.7900000E+017 -2.0400000E+000 +1.7111000E+004 / +C4H8-1+HO2<=>C4H8O1-2+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 +PLOG / +1.3300000E-002 +2.9600000E+003 +2.4500000E+000 +1.2199000E+004 / +PLOG / +1.0000000E+000 +1.6900000E+010 +5.1000000E-001 +1.6606000E+004 / +PLOG / +1.0000000E+001 +2.1900000E+017 -1.4800000E+000 +2.2209000E+004 / +PLOG / +1.0000000E+002 +2.7300000E+021 -2.5100000E+000 +2.7857000E+004 / +C4H8OOH2-1<=>C4H8O1-2+OH +3.9200000E+006 +1.6500000E+000 +1.2124000E+004 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 +PLOG / +1.3300000E-002 +2.7500000E+022 -4.3900000E+000 +1.2349000E+004 / +PLOG / +1.0000000E+000 +2.4400000E+029 -5.9000000E+000 +1.7573000E+004 / +PLOG / +1.0000000E+001 +1.5200000E+030 -5.8400000E+000 +1.9702000E+004 / +PLOG / +1.0000000E+002 +1.9300000E+020 -2.6600000E+000 +1.6454000E+004 / +C4H8-2+HO2<=>C4H8OOH2-3 +9.5500000E+003 +2.5800000E+000 +1.0347000E+004 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 +PLOG / +1.3300000E-002 +2.5300000E+012 -1.2700000E+000 +1.0098000E+004 / +PLOG / +1.0000000E+000 +1.3400000E+011 -4.8000000E-001 +8.4800000E+003 / +PLOG / +1.0000000E+001 +1.9300000E+017 -2.0400000E+000 +1.2122000E+004 / +PLOG / +1.0000000E+002 +4.4500000E+019 -2.4500000E+000 +1.4812000E+004 / +C4H8-2+HO2<=>C4H8O2-3+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 +PLOG / +1.3300000E-002 +7.6500000E+005 +1.9262200E+000 +1.0745000E+004 / +PLOG / +1.0000000E+000 +1.7900000E+008 +1.2508900E+000 +1.2370000E+004 / +PLOG / +1.0000000E+001 +1.7500000E+015 -7.4000000E-001 +1.7220000E+004 / +PLOG / +1.0000000E+002 +8.3700000E+020 -2.2831400E+000 +2.2838000E+004 / +C4H8OOH2-3<=>C4H8O2-3+OH +1.0500000E+010 +6.8000000E-001 +1.1964000E+004 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 +PLOG / +1.3300000E-002 +3.0200000E+019 -3.5100000E+000 +9.7460000E+003 / +PLOG / +1.0000000E+000 +6.3700000E+024 -4.5500000E+000 +1.3480000E+004 / +PLOG / +1.0000000E+001 +1.3900000E+028 -5.2500000E+000 +1.6470000E+004 / +PLOG / +1.0000000E+002 +1.5400000E+027 -4.6900000E+000 +1.7832000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\RO2 \A \N \EA +!___________________________________________________________________________________________________________ +C4H8-1+CH3O2<=>C4H8O1-2+CH3O +1.0000000E+012 +0.0000000E+000 +1.4340000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975). +C4H8-2+CH3O2<=>C4H8O2-3+CH3O +5.6200000E+011 +0.0000000E+000 +1.2310000E+004 !\AUTHOR: !\REF:IN ARAMCO (SEATTLE, AUGUST, 1988) +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C4H8-1\C4H8-2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H6 +!\MECHCOMMENTS: KPS, 22/07/2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT?? +!\MECHWARNINGS: C4H4O IS STILL BEING USED FOR FURAN/VINYL KETENE +!\MECHWARNINGS: KPS, 03/08/2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED. +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C4H6<=>C4H5-I+H +5.7000000E+036 -6.2700000E+000 +1.1235300E+005 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H6<=>C4H5-N+H +5.3000000E+044 -8.6200000E+000 +1.2360800E+005 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H6<=>C4H4+H2 +2.5000000E+015 +0.0000000E+000 +9.4700000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +H2CC+C2H4<=>C4H6 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WARNING NO REFERENCE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C4H6+H<=>C4H5-N+H2 +1.3300000E+006 +2.5300000E+000 +1.2240000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H5-N+HO2<=>C4H6+O2 +6.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION +C4H6+O<=>C4H5-N+OH +7.5000000E+006 +1.9000000E+000 +3.7400000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. +C4H6+OH<=>C4H5-N+H2O +6.2000000E+006 +2.0000000E+000 +3.4300000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. +C4H5-N+H2O2<=>C4H6+HO2 +1.2100000E+010 +0.0000000E+000 -5.9600000E+002 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION +C4H6+CH3<=>C4H5-N+CH4 +2.0000000E+014 +0.0000000E+000 +2.2800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. +C4H6+C2H3<=>C4H5-N+C2H4 +5.0000000E+013 +0.0000000E+000 +2.2800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. 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-5.9600000E+002 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION +C4H6+CH3<=>C4H5-I+CH4 +1.0000000E+014 +0.0000000E+000 +1.9800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. +C4H6+C2H3<=>C4H5-I+C2H4 +2.5000000E+013 +0.0000000E+000 +1.9800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. +C4H6+C3H3<=>C4H5-I+C3H4-A +5.0000000E+012 +0.0000000E+000 +1.9500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. +C4H6+C3H5-A<=>C4H5-I+C3H6 +5.0000000E+012 +0.0000000E+000 +1.9500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ 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AL. !\COMMENT: +C4H6+O<=>SC3H5CO+H +5.0000000E+007 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING THIS PATGHWAY IS NOT IN BASEMECH_2907_C7 +C4H6+O<=>CH2CHCHCHO+H +4.5000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +C4H6+OH<=>C2H3CHO+CH3 +1.3700000E+012 +0.0000000E+000 -1.0400000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: TEST, 0525 KWZ +C4H6+OH<=>C3H5-A+CH2O +1.3700000E+012 +0.0000000E+000 -1.0400000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: TEST, 0525 KWZ 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\C2H3CHOCH2\C4H6O25\C4H6O23 +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \FURAN +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C4H4O<=>CO+C3H4-P +1.7800000E+015 +0.0000000E+000 +7.7500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: SHOULD BE UPDATED BASED ON KPS FURANS WORK +C4H4O<=>C2H2+CH2CO +5.0100000E+014 +0.0000000E+000 +7.7500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: SHOULD BE UPDATED BASED ON KPS FURANS WORK +!=========================================================================================================== +!\ENDSUBSPECIES: FURAN +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+C2H2<=>C4H4+H +7.2000000E+013 -4.8000000E-001 +6.1000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +PLOG / +1.3200000E-002 +7.2000000E+013 -4.8000000E-001 +6.1000000E+003 / +PLOG / +2.6300000E-002 +5.0000000E+014 -7.1000000E-001 +6.7000000E+003 / +PLOG / +1.2000000E-001 +4.6000000E+016 -1.2500000E+000 +8.4000000E+003 / +PLOG / +1.0000000E+000 +2.0000000E+018 -1.6800000E+000 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!\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +PLOG / +2.6300000E-002 +1.1000000E+024 -3.2800000E+000 +1.2395000E+004 / +PLOG / +1.2000000E-001 +4.6000000E+024 -3.3800000E+000 +1.4650000E+004 / +PLOG / +1.0000000E+000 +2.4000000E+020 -2.0400000E+000 +1.5361000E+004 / +C4H5-N<=>C4H5-I +2.4000000E+060 -1.6080000E+001 +4.7500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +PLOG / +1.3200000E-002 +2.4000000E+060 -1.6080000E+001 +4.7500000E+004 / +PLOG / +2.6300000E-002 +1.3000000E+062 -1.6380000E+001 +4.9600000E+004 / +PLOG / +1.2000000E-001 +4.9000000E+066 -1.7260000E+001 +5.5400000E+004 / +PLOG / +1.0000000E+000 +1.5000000E+067 -1.6890000E+001 +5.9100000E+004 / +PLOG / +1.0000000E+001 +2.0000000E+060 -1.4460000E+001 +5.8600000E+004 / +C4H4+H<=>C4H5-N +1.2000000E+051 -1.2570000E+001 +1.2300000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +PLOG / +1.3200000E-002 +1.2000000E+051 -1.2570000E+001 +1.2300000E+004 / +PLOG / +2.6300000E-002 +4.2000000E+050 -1.2340000E+001 +1.2500000E+004 / +PLOG / +1.2000000E-001 +1.1000000E+050 -1.1940000E+001 +1.3400000E+004 / +PLOG / +1.0000000E+000 +1.3000000E+051 -1.1920000E+001 +1.6500000E+004 / +PLOG / +1.0000000E+001 +6.2000000E+045 -1.0080000E+001 +1.5800000E+004 / +C4H4+H<=>C4H5-I +6.1000000E+053 -1.3190000E+001 +1.4200000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +PLOG / +1.3200000E-002 +6.1000000E+053 -1.3190000E+001 +1.4200000E+004 / +PLOG / +2.6300000E-002 +9.6000000E+052 -1.2850000E+001 +1.4300000E+004 / +PLOG / +1.2000000E-001 +2.1000000E+052 -1.2440000E+001 +1.5500000E+004 / +PLOG / +1.0000000E+000 +4.9000000E+051 -1.1920000E+001 +1.7700000E+004 / +PLOG / +1.0000000E+001 +1.5000000E+048 -1.0580000E+001 +1.8800000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C4H5-N+H<=>C4H5-I+H +3.1000000E+026 -3.3500000E+000 +1.7423000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-N+H<=>C4H4+H2 +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-N+OH<=>C4H4+H2O +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-N+HCO<=>C4H6+CO +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-N+HO2=>C2H3+CH2CO+OH +6.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-N+O2<=>CH2CHCHCHO+O +3.0000000E+011 +2.9000000E-001 +1.1000000E+001 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-N+O2<=>HCO+C2H3CHO +9.2000000E+016 -1.3900000E+000 +1.0100000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-N+O2=>H+CO+C2H3CHO +5.1900000E+015 -1.2600000E+000 +3.3126200E+003 ! +!\C2 +C4H5-I+H<=>C4H4+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-I+H<=>C3H3+CH3 +2.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-I+OH<=>C4H4+H2O +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-I+HCO<=>C4H6+CO +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-I+HO2=>C2H3+CH2CO+OH +6.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-I+O2<=>CH2CO+CH2CHO +2.1600000E+010 +0.0000000E+000 +2.5000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-2<=>C4H5-I +1.5000000E+067 -1.6890000E+001 +5.9100000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-2+H<=>C4H5-I+H +3.1000000E+026 -3.3500000E+000 +1.7423000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-2+HO2=>OH+C2H2+CH3CO +8.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-2+O2<=>CH3CO+CH2CO +2.1600000E+010 +0.0000000E+000 +2.5000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-2+OH<=>CH2OH+C3H3 +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H5-2+O<=>CH2O+C3H3 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +!___________________________________________________________________________________________________________ +C4H6+C2H3=>C6H6+H2+H +5.6200000E+011 +0.0000000E+000 +3.2400000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H5-I+C2H2<=>FULVENE+H +9.7380000E+026 -3.7600000E+000 +2.1329000E+004 !\AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 !\COMMENT: +C4H5-N+C2H2<=>FULVENE+H +1.7400000E+019 -1.8600000E+000 +1.2384000E+004 !\AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 !\COMMENT: +C4H5-N+C2H2<=>C6H6+H +1.6000000E+016 -1.3300000E+000 +5.4000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H5-N+C2H3<=>C6H6+H2 +1.8400000E-013 +7.0700000E+000 -3.6110000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H5-2+C2H<=>C3H3+C3H3 +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ JAM6 !\COMMENT: +C4H5-2+C2H2<=>C6H6+H +5.0000000E+014 +0.0000000E+000 +2.5000000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H5-2+C2H4<=>C5H6+CH3 +5.0000000E+014 +0.0000000E+000 +2.5000000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C4H6 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H612 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C4H612<=>C4H5-I+H +4.2000000E+015 +0.0000000E+000 +9.2600000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H612<=>C4H6 +3.0000000E+013 +0.0000000E+000 +6.5000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C3H3+CH3(+M)<=>C4H612(+M) +1.5000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +LOW / +2.6000000E+057 -1.1940000E+001 +9.7700000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.7500000E-001 +1.3410000E+003 +6.0000000E+004 +9.7700000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C4H612+H<=>C4H5-I+H2 +1.7000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H612+CH3<=>C4H5-I+CH4 +7.0000000E+013 +0.0000000E+000 +1.8500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H612+O<=>C4H5-I+OH +1.8000000E+011 +7.0000000E-001 +5.8800000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H612+OH<=>C4H5-I+H2O +3.1000000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \H_CAT_ISO \A \N \EA +!___________________________________________________________________________________________________________ +C4H612+H<=>C4H6+H +2.0000000E+013 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +C4H612+H<=>C3H4-A+CH3 +2.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H612+H<=>C3H4-P+CH3 +2.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +!___________________________________________________________________________________________________________ +C4H612+O<=>CH2CO+C2H4 +1.2000000E+008 +1.6500000E+000 +3.2700000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C4H612 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H6-2 +!\MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ/YL WORK +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +C4H6-2<=>C4H6 +3.0000000E+013 +0.0000000E+000 +6.5000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H6-2<=>C4H612 +3.0000000E+013 +0.0000000E+000 +6.7000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H6-2+H<=>C4H612+H +2.0000000E+013 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H6-2+H<=>C4H5-2+H2 +3.4000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H6-2+H<=>CH3+C3H4-P +2.6000000E+005 +2.5000000E+000 +1.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H6-2<=>H+C4H5-2 +5.0000000E+015 +0.0000000E+000 +8.7300000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H6-2+CH3<=>C4H5-2+CH4 +1.4000000E+014 +0.0000000E+000 +1.8500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C4H6-2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H4 +!\MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM. +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C4H3-I+H<=>C4H4 +3.4000000E+043 -9.0100000E+000 +1.2120000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C4H4+H<=>C4H3-N+H2 +6.6500000E+005 +2.5300000E+000 +1.2240000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H4+OH<=>C4H3-N+H2O +3.1000000E+007 +2.0000000E+000 +3.4300000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H4+H<=>C4H3-I+H2 +3.3300000E+005 +2.5300000E+000 +9.2400000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H4+OH<=>C4H3-I+H2O +1.5500000E+007 +2.0000000E+000 +4.3000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H4+CH3<=>C4H3-I+CH4 +5.0000000E+013 +0.0000000E+000 +1.9800000E+004 ! +C4H4+CH3<=>C4H3-N+CH4 +1.0000000E+014 +0.0000000E+000 +2.2800000E+004 ! +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +C3H3+CH2<=>C4H4+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +!___________________________________________________________________________________________________________ +C4H4+O<=>C3H3+HCO +6.0000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +C4H4+OH<=>CH2O+C3H3 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ JAM !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H2+C2H(+M)<=>C4H3-N(+M) +8.3000000E+010 +8.9900000E-001 -3.6300000E+002 !\AUTHOR: !\REF: !\COMMENTS: +LOW / +1.2400000E+031 -4.7180000E+000 +1.8710000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.0000000E+000 +1.0000000E+002 +5.6130000E+003 +1.3390000E+004 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 2.500 / C2H4 / 2.500 / !3RD BODY COLLIDER EFFICIENCIES +C2H2+C2H(+M)<=>C4H3-I(+M) +8.3000000E+010 +8.9900000E-001 -3.6300000E+002 !\AUTHOR: !\REF: !\COMMENTS: +LOW / +1.2400000E+031 -4.7180000E+000 +1.8710000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.0000000E+000 +1.0000000E+002 +5.6130000E+003 +1.3390000E+004 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 2.500 / C2H4 / 2.500 / !3RD BODY COLLIDER EFFICIENCIES +C4H2+H<=>C4H3-N +1.1000000E+042 -8.7200000E+000 +1.5300000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H2+H<=>C4H3-I +1.1000000E+030 -4.9200000E+000 +1.0800000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-N<=>C4H3-I +4.1000000E+043 -9.4900000E+000 +5.3000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C4H3-N+H<=>C4H3-I+H +2.5000000E+020 -1.6700000E+000 +1.0800000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-N+H<=>C2H2+H2CC +6.3000000E+025 -3.3400000E+000 +1.0014000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-N+H<=>C4H4 +2.0000000E+047 -1.0260000E+001 +1.3070000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-N+H<=>C4H2+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-N+OH<=>C4H2+H2O +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-N+C2H3<=>C3H3+C3H3 +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ JAM6 !\COMMENT: +C3H3+CH<=>C4H3-I+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-I+H<=>C2H2+H2CC +2.8000000E+023 -2.5500000E+000 +1.0780000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-I+H<=>C4H2+H2 +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-I+OH<=>C4H2+H2O +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-I+O2<=>HCCO+CH2CO +7.8600000E+016 -1.8000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +C4H3-I+CH2<=>C3H4-A+C2H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +!___________________________________________________________________________________________________________ +C4H4+C2H<=>L-C6H4+H +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING: NOT SURE ON REFERENCE +C4H3-N+C2H2<=>L-C6H4+H +2.5000000E+014 -5.6000000E-001 +1.0600000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H3-N+C2H2<=>C-C6H4+H +6.9000000E+046 -1.0010000E+001 +3.0100000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H3-N+C2H2<=>C6H5 +9.6000000E+070 -1.7770000E+001 +3.1300000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H3-I+CH3<=>C5H6 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \MISCELLANEOUS \A \N \EA +!___________________________________________________________________________________________________________ +C3H3+HCCO<=>C4H4+CO +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C4H4 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C4H2 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +H2CC+C2H2(+M)<=>C4H4(+M) +3.5000000E+005 +2.0550000E+000 -2.4000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +LOW / +1.4000000E+060 -1.2599000E+001 +7.4170000E+003 / !LOW-PRESSURE-LIMIT +TROE / +9.8000000E-001 +5.6000000E+001 +5.8000000E+002 +4.1640000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 3.000 / C2H4 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +!___________________________________________________________________________________________________________ +C2H2+C2H<=>C4H2+H +9.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H2+OH<=>H2C4O+H +6.6000000E+012 +0.0000000E+000 -4.1000000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H2+OH<=>CO+C3H3 +2.5800000E+019 -2.4400000E+000 +3.0340000E+003 !\AUTHOR: !\ PROC COMB INST 31 185-193 (2007) !\COMMENT: +H2C4O+H<=>C2H2+HCCO +5.0000000E+013 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +H2C4O+OH<=>CH2CO+HCCO +1.0000000E+007 +2.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +!___________________________________________________________________________________________________________ +C4H2+C2H<=>C6H2+H +9.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C4H2+C2H<=>C6H3 +4.5000000E+037 -7.6800000E+000 +7.1000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C4H2 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \NC3H7CHO +!\MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4/C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED. +!\MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +!\\WARNING: MATTEO PELUCCHI CHEMISTRY SHOULD BE INCORPORATED HERE? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +!NC3H7CHO+O2<=>NC3H7CO+HO2 1.200E+005 2.500 37560.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: +!NC3H7CHO+OH<=>NC3H7CO+H2O 2.000E+006 1.800 -1300.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: +!NC3H7CHO+H<=>NC3H7CO+H2 4.140E+009 1.120 2320.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: +!NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: +!NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+004 2.500 10200.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: +!NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-003 4.620 3210.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: +!NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: +!NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+004 2.500 10200.0 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +NC3H7CHO+O2<=>NC3H7CO+HO2 +3.0100000E+013 +0.0000000E+000 +3.9150000E+004 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO +NC3H7CHO+O<=>NC3H7CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO +NC3H7CHO+H<=>NC3H7CO+H2 +1.3100000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO +NC3H7CHO+OH<=>NC3H7CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO +NC3H7CHO+HO2<=>NC3H7CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO +NC3H7CHO+CH3<=>NC3H7CO+CH4 +7.0800000E-004 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO +NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO +NC3H7CHO+OH<=>C3H6CHO-3+H2O +5.5200000E+002 +3.1200000E+000 -1.1760000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 +3.4400000E+012 +5.0000000E-002 +1.7880000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H +3.4400000E+012 +5.0000000E-002 +1.7880000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +NC3H7CHO+OH<=>C3H6CHO-2+H2O +4.6800000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +NC3H7CHO+OH<=>C3H6CHO-1+H2O +5.2800000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 +2.3790000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H +2.3790000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +NC3H7CO<=>NC3H7+CO +1.0000000E+011 +0.0000000E+000 +9.6000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C2H5CHCO+H<=>C3H6CHO-3 +5.0000000E+012 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C2H3CHO+CH3<=>C3H6CHO-3 +1.2300000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C3H6CHO-1<=>C2H4+CH2CHO +7.4000000E+011 +0.0000000E+000 +2.1970000E+004 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95. !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \C2H5CHCO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H5CHCO+OH<=>NC3H7+CO2 +3.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C2H5CHCO+H<=>NC3H7+CO +4.4000000E+012 +0.0000000E+000 +1.4590000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C2H5CHCO+O<=>C3H6+CO2 +3.2000000E+012 +0.0000000E+000 -4.3700000E+002 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C2H5CHCO +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \SC3H5CHO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +SC3H5CHO<=>C3H6+CO +3.9000000E+014 +0.0000000E+000 +6.9000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +SC3H5CO+H<=>SC3H5CHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +CH2CHCHCHO+H<=>SC3H5CHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: PITZ ESTIMATE !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +SC3H5CHO+OH<=>SC3H5CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:BILL ADDED !\COMMENT: +SC3H5CHO+HO2<=>SC3H5CO+H2O2 +1.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: +SC3H5CHO+CH3<=>SC3H5CO+CH4 +3.9800000E+012 +0.0000000E+000 +8.7000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: +SC3H5CHO+O<=>SC3H5CO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: +SC3H5CHO+O2<=>SC3H5CO+HO2 +4.0000000E+013 +0.0000000E+000 +3.7600000E+004 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: +SC3H5CHO+H<=>SC3H5CO+H2 +2.6000000E+012 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: +SC3H5CHO+C2H3<=>SC3H5CO+C2H4 +1.1100000E+000 +3.5000000E+000 +4.6820000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +SC3H5CHO+H<=>CH2CHCHCHO+H2 +1.7000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +SC3H5CHO+O<=>CH2CHCHCHO+OH +5.2400000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +SC3H5CHO+OH<=>CH2CHCHCHO+H2O +4.4600000E+006 +2.0720000E+000 +1.0510000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +SC3H5CHO+CH3<=>CH2CHCHCHO+CH4 +2.1000000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +SC3H5CHO+C2H3<=>CH2CHCHCHO+C2H4 +2.2100000E+000 +3.5000000E+000 +4.6820000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +SC3H5CHO+H<=>CH3+C2H3CHO +4.0000000E+021 -2.3900000E+000 +1.1180000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +SC3H5CHO+H<=>C3H6+HCO +4.0000000E+021 -2.3900000E+000 +1.1180000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C3H5-S+CO<=>SC3H5CO +5.0000000E+012 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: +CH2CHCHCHO<=>C3H5-A+CO +6.1000000E+005 +9.2000000E-001 -1.1200000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: SPECIES HAS BEEN RENAMED +CH2CHCHCHO+O2<=>C2H3CHO+HOCO +1.2000000E+036 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: SPECIES HAS BEEN RENAMED +!=========================================================================================================== +!\ENDSUBSPECIES: \SC3H5CHO +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \C2H3COCH3 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H3COCH3+OH<=>CH3CHO+CH3CO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C2H3COCH3+OH=>CH2CO+C2H3+H2O +5.1000000E+011 +0.0000000E+000 +1.1920000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C2H3COCH3+HO2=>CH2CHO+CH3CO+OH +6.0300000E+009 +0.0000000E+000 +7.9490000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 +8.5000000E+012 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O +3.9700000E+011 +0.0000000E+000 +1.7050000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.7580000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C2H3COCH3 +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \NC3H7CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C2H5COCH3 +!\MECHCOMMENTS: KPS, 22/07/2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN? +!\MECHCOMMENTS: KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3 (METHYL VINYL KETONE) IN HIS FURANS MECHANISMS. +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +!\\WARNING: REACTION CLASS MISSING? +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +C2H5COCH3+OH<=>CH2CH2COCH3+H2O +7.5500000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: +C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\COMMENT: +C2H5COCH3+O<=>CH2CH2COCH3+OH +2.2500000E+013 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: +C2H5COCH3+H<=>CH2CH2COCH3+H2 +9.1600000E+006 +2.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: +C2H5COCH3+O2<=>CH2CH2COCH3+HO2 +2.0500000E+013 +0.0000000E+000 +5.1310000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: +C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 +3.1900000E+001 +3.1700000E+000 +7.1720000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: +C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4600000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\COMMENT: +C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.9380000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\COMMENT: +C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 +5.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: +C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 +5.0000000E+010 +0.0000000E+000 +1.3400000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: +C2H5COCH3+OH<=>CH3CHCOCH3+H2O +8.4500000E+011 +0.0000000E+000 -2.2800000E+002 !\AUTHOR: !\REF:ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 !\COMMENT: +C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 +2.0000000E+011 +0.0000000E+000 +8.6980000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+O<=>CH3CHCOCH3+OH +3.0700000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+H<=>CH3CHCOCH3+H2 +4.4600000E+006 +2.0000000E+000 +3.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+O2<=>CH3CHCOCH3+HO2 +1.5500000E+013 +0.0000000E+000 +4.1970000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 +1.7400000E+000 +3.4600000E+000 +3.6800000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH +1.4500000E+011 +0.0000000E+000 +2.7710000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H +2.0000000E+012 +0.0000000E+000 +1.5250000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 +3.0000000E+011 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 +3.0000000E+010 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+OH<=>C2H5COCH2+H2O +5.1000000E+011 +0.0000000E+000 +1.1920000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: +C2H5COCH3+HO2<=>C2H5COCH2+H2O2 +2.3800000E+004 +2.5500000E+000 +1.4690000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+O<=>C2H5COCH2+OH +5.0000000E+012 +0.0000000E+000 +5.9620000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: +C2H5COCH3+H<=>C2H5COCH2+H2 +9.3000000E+012 +0.0000000E+000 +6.3570000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: +C2H5COCH3+O2<=>C2H5COCH2+HO2 +2.0500000E+013 +0.0000000E+000 +4.9150000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+CH3<=>C2H5COCH2+CH4 +1.6200000E+011 +0.0000000E+000 +9.6300000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: +C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH +2.1700000E+011 +0.0000000E+000 +4.6600000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.7580000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 +6.1500000E+010 +0.0000000E+000 +4.2780000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: +C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 +5.0000000E+010 +0.0000000E+000 +1.1600000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_DECOMP \A \N \EA +!___________________________________________________________________________________________________________ +C2H3COCH3+H<=>CH3CHCOCH3 +5.0000000E+012 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\COMMENT: +CH3CHCO+CH3<=>CH3CHCOCH3 +1.2300000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\COMMENT: +C2H5COCH2<=>CH2CO+C2H5 +1.0000000E+014 +0.0000000E+000 +3.5000000E+004 !\AUTHOR: !\REF: WKM 19/ 04/ 2010 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2 \A \N \EA +!___________________________________________________________________________________________________________ +CH3CHCOCH3+O2<=>CH3CHOOCOCH3 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !\COMMENT: +CH3CHOOCOCH3<=>CH2CHOOHCOCH3 +8.9000000E+012 +0.0000000E+000 +2.9700000E+004 !\AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !\COMMENT: +C2H3COCH3+HO2<=>CH2CHOOHCOCH3 +7.0000000E+010 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C2H5COCH3 +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_KINETICS_MODULE: \C4 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\KINETICS_MODULE: \C5 +!\MODCOMMENTS: +!\MODWARNINGS: KPS, 22/07/2015. WHEN COMBINING JBs PENTANE MECAHNISMS WITH CWs IC4H8 MECHANISMS I NOTICED THAT BOTH AUTHORS APPEAR TO HAVE UNIQUE AND DUPLICATE +!\MODWARNINGS: CHEMICAL KINETICS FOR THE SPECIES "\AC5H10". THEREFORE, I HAVE SEPERATED THE C5 ALKENES/DIENES +!\MODWARNINGS: AC5H10\BC5H10\CC5H10\B13DE2M INTO SEPERATE SUBMECHANISMS. I HAVE ALSO MOVED JBs AC5H10 KINETICS INTO CWs AC5H10 MECHANISM +!\MODWARNINGS: PLEASE SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" TO FIND THIS. +!\MODWARNINGS: THERE ARE ALSO OTHER REASONS WHY I HAVE DONE THIS RELATED TO THE FACT +!\MODWARNINGS: RELATING TO THE FACT THAT THESE ISOMERS COULD BE IMPORTANT FOR GASOLINE SURROGATES AS THEY ARE REQUIRED TO ACCURATELY PREDICT +!\MODWARNINGS: THE DISTILLATION CURVE (HOW MUCH FUEL HAS EVAPORATED AT A GIVEN TEMPERATURE) OF REAL FUELS. +!\MODWARNINGS: FOR THIS REASON, IT IS LIKELY THAT A REAL GASOLINE SURROGATE NEEDS AT LEAST: +!\MODWARNINGS: HEPTANE/OCTANE/TOLUENE/IC4H8/C5H10/C2H5OH AND DI-ISOBUTYLENE MECHANISMS TO PREDICT BOTH THE EVAPORATION AND CHEMICAL KINETICS +!\MODWARNINGS: OF REAL FUELS. +!\MODWARNINGS: KPS, 22/07/2015. SOME REACTIONS HAVE BEEN INCORPORATED INTO THIS MECHANISM FROM KWs C6/C7 MECHANISM. THERE ARE SOME "FLOATING" SPECIES AND REACTIONS IN C5/C6/C7 ALKANES. +!\MODWARNINGS: MODELLERS NEED TO DISCUSS. +!\MODWARNINGS: SPECIES "C5H81-3" IS 1,3-PENTADIENE. THIS SPECIES IS ALREADY IN AROMATIC MECAHNISM. MODELLERS NEED TO DISCUSS. +!\MODWARNINGS: JB, 06/10/2015. 2- AND 3-PENTANONE SUBMECHANISMS INCLUDED. +!\MODSUBMECHS: +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \NC5H12 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA +!___________________________________________________________________________________________________________ +!\\WARNING: KPS, NEED TO DISCUSS THESE SPECIES AND REACTIONS WITH JB +C5H81-3+OH<=>CH2O+C4H71-3 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: +C5H81-3+OH<=>C2H3CHO+C2H5 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: +C5H81-3+OH<=>CH3CHO+C3H5-S +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: +C4H7O1-4<=>CH2O+C3H5-A +1.3260000E+021 -2.3490000E+000 +2.5084000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: +!16_03 !C4H8-1+OH<=>SC4H8OH-1 6.534E+015 -1.240 -71.0 !\AUTHOR: JB !\REF: J. ZADOR, A. W. JASPER, J. A. MILLER, PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040-11053 !\COMMENT: FIRST HPL TERM IN HIGH T FIT FOR HYDROXYL ADDITION TO PROP +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \NC5H12 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C5H10-1\C5H10-2 +!\MECHCOMMENTS: KPS, 22/07/2015 THERE SEVERAL REASONS WHY I HAVE ADDED THE C5-ENES AS SUBMECHANISMS +!\MECHCOMMENTS: 1) SO THEY CAN BE EASILY RECOGNISED/SEPERATED FROM OXIDATION PATHWAYS +!\MECHCOMMENTS: 2. THEY ARE COMPONENTS OF GASOLINES AND GOOD MODEL COMPONENTS FOR GASOLINE SURROGATES, AND SO UPDATING THEIR CHEMISTRY WITH MORE DETAIL BASED ON +!\MECHCOMMENTS: CWs IC4H8 MECHANISM COULD BE WORTHWILE, AS THEY ARE REQUIRED TO ACCURATELY MODEL THE DISTILLATION CURVE OF A REAL FUEL AND CAN BE USED AS +!\MECHCOMMENTS: SENSITIVITY INDUCING COMPONENT AS THEIR RON IS NOT EQUAL MON. 1-PENTENE IS ALSO A GOOD CANDIDATE FOR SURROGATE FUELS. +!\MECHWARNINGS: KPS, 22/07/215 JB HAD PATHWAYS FORMING AC5H10 AND ITs DERIVATIVES IN HIS PENTANE MECHANISM +!\MECHWARNINGS: THE SPECIES AC5H9-A2 APPEARS TO HAVE 4 REACTIONS IN JBs PENTANES BUT NO FORMATION PATHWAYS. +!\MECHWARNINGS: CWZ APPEARS TO HAVE MUCH MORE DETAILED CHEMISTRY FOR AC5H10 SO WE NEED TO DISCUSS C5H10 ISOMERS AS SEPERATE SUBMECHANISMS +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \E_UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C5H10-1<=>C2H5+C3H5-A +9.8640000E+021 -2.0860000E+000 +7.5060000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +!ANALOGY WITH C3H5-A+CH3 +C4H71-3+CH3(+M)<=>C5H10-2(+M) +1.0000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: !\REF: !\COMMENTS: +LOW / +3.9100000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1180000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +!\SITE: \PRIMARY +C5H10-1+O2<=>C5H91-5+HO2 +3.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-1+O<=>C5H91-5+OH +9.8000000E+005 +2.4300000E+000 +4.7500000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-1+H<=>C5H91-5+H2 +6.6500000E+005 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-1+OH<=>C5H91-5+H2O +5.2700000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-1+HO2<=>C5H91-5+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-1+CH3<=>C5H91-5+CH4 +4.5210000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-1+CH3O<=>C5H91-5+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-1+CH3O2<=>C5H91-5+CH3O2H +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-2+O2<=>C5H92-5+HO2 +3.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-2+O<=>C5H92-5+OH +9.8000000E+005 +2.4300000E+000 +4.7500000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +C5H10-2+H<=>C5H92-5+H2 +6.6510000E+005 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! 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THIS WILL HAVE TO BE DISCUSSED +!\MECHWARNINGS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWs AND SEPERATED THEM INTO THEIR REACTION CLASSES MEANING THAT SOME REACTIONS +!\MECHWARNINGS: HAVE BEEN REMOVED FROM THIS SUBMECHANISM. EACH RATE CONSTANT IS COMMENTED +!\MECHWARNINGS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWs KINETICS ARE MUCH MORE DETAILED. +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \E_UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +BC5H10<=>C4H72-2+CH3 +1.2170000E+023 -1.9260000E+000 +1.0140000E+005 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +BC5H10<=>IC4H7+CH3 +2.6100000E+019 -1.0170000E+000 +7.9020000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! +!ANALOGY WITH C3H5-A+CH3 +C4H71-3+CH3(+M)<=>CC5H10(+M) +1.0000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: !\REF: !\COMMENTS: +LOW / +3.9100000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1180000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +!\SITE: \PRIMARY +CC5H10+H<=>CC5H9-A+H2 +3.9000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! 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+!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \BC5H10\CC5H10 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \AC5H10 +!\MECHCOMMENTS: AC5H10 SUBMECH CONTAINS B13DE2M (BUTA-1,3-DIENE-2-METHYL OR 2-METHYL-1,3-BUTADIENE AS A SUBMECH BELOW +!\MECHCOMMENTS: IF SIMULATING IC4H10, AC5H10 SUBMECHANISM IN C5-MODULE IS NECESSARY ALONG WITH B13DE2M SUBMECH. +!\MECHWARNINGS: KPS, 22/07/2015 WHEN COMBINING JBs PENTANE WITH CWs ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS +!\MECHWARNINGS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED +!\MECHWARNINGS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWs AND SEPERATED THEM INTO THEIR REACTION CLASSED. EACH RATE CONSTANT IS COMMENTED +!\MECHWARNINGS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWs KINETICS ARE MUCH MORE DETAILED. +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +AC5H10<=>C3H5-T+C2H5 +8.9220000E+024 -2.4090000E+000 +1.0050000E+005 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 +IC4H7+CH3(+M)<=>AC5H10(+M) +1.5000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 +LOW / +5.8650000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1180000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +AC5H10+H<=>AC5H9-A2+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+O<=>AC5H9-A2+OH +3.7000000E+005 +2.5600000E+000 -1.1300000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+OH<=>AC5H9-A2+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+HO2<=>AC5H9-A2+H2O2 +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+CH3<=>AC5H9-A2+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+CH3O2<=>AC5H9-A2+CH3O2H +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+CH3O<=>AC5H9-A2+CH3OH +9.0000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+H<=>AC5H9-C+H2 +3.3760000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+OH<=>AC5H9-C+H2O +2.7640000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+HO2<=>AC5H9-C+H2O2 +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+CH3<=>AC5H9-C+CH4 +3.6900000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+CH3O2<=>AC5H9-C+CH3O2H +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+CH3O<=>AC5H9-C+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+H<=>AC5H9-D+H2 +1.9500000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+OH<=>AC5H9-D+H2O +7.0100000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+CH3<=>AC5H9-D+CH4 +2.2700000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+HO2<=>AC5H9-D+H2O2 +1.4500000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+CH3O<=>AC5H9-D+CH3OH +2.1800000E+011 +0.0000000E+000 +4.5710000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+CH3O2<=>AC5H9-D+CH3O2H +1.4500000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +AC5H9-A2<=>C3H4-A+C2H5 +1.9830000E+020 -1.6300000E+000 +5.9240000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +B13DE2M+H<=>AC5H9-C +4.0000000E+013 +0.0000000E+000 +1.3000000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +C4H612+CH3<=>AC5H9-C +1.7600000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250?275. EXTERNAL CH3 ATOM ADDITION TO PROPENE +B13DE2M+H<=>AC5H9-D +2.5000000E+011 +5.1000000E-001 +2.6200000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE +AC5H9-D<=>C3H5-T+C2H4 +1.2200000E+012 +6.4000000E-001 +2.9370000E+004 !\AUTHOR: !\REF:CURRAN IJCK, 2006, 38, 250-275. +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +!\\WARNING: DUPLICATED KINETICS +AC5H10+OH<=>SC4H9+CH2O +2.0000000E+010 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 +AC5H10+O<=>SC4H9+HCO +7.2300000E+005 +2.3400000E+000 -1.0500000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+O<=>IC3H7+CH3CO +7.2300000E+005 +2.3400000E+000 -1.0500000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H10+O<=>IC4H9+HCO +7.2300000E+005 +2.3400000E+000 -1.0500000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_RO2 \A \N \EA +!___________________________________________________________________________________________________________ +!\\WARNING: DUPLICATED REACTIONS THESE ARE NO DUPLICATES, BUT WE ALL NEED TO DISCUSS COMBINING THESE REACTIONS +AC5H9-C+HO2<=>AC5H9O-C+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 +AC5H9-C+CH3O2<=>AC5H9O-C+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 +AC5H9-C+C2H5O2<=>AC5H9O-C+C2H5O +9.6400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS, THIS REACTION IS FROM JBs PENTANE +CH3CHO+C3H5-T<=>AC5H9O-C +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\\AUTHOR: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES +AC5H9-C+HO2<=>B2E2M1OJ+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +AC5H9-C+CH3O2<=>B2E2M1OJ+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: +CH2O+C4H72-2<=>B2E2M1OJ +8.8000000E+003 +2.4800000E+000 +6.1000000E+003 !\AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \AC5H10 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \B13DE2M +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+C3H5-T<=>B13DE2M +8.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +H+B13DE2MJ<=>B13DE2M +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +B13DE2M+H<=>B13DE2MJ+H2 +3.6440000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: !\COMMENT: +B13DE2M+O2<=>B13DE2MJ+HO2 +5.9600000E+019 -1.6700000E+000 +4.6192100E+004 !\AUTHOR: !\REF: !\COMMENT: +B13DE2M+OH<=>B13DE2MJ+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF: !\COMMENT: +B13DE2M+HO2<=>B13DE2MJ+H2O2 +3.0700000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: !\COMMENT: +B13DE2M+CH3<=>B13DE2MJ+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: !\COMMENT: +B13DE2M+CH3O2<=>B13DE2MJ+CH3O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+C3H4-A<=>B13DE2MJ +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +B13DE2M+H<=>CC5H9-B +4.2400000E+011 +5.1000000E-001 +1.2300000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE +B13DE2M+H<=>CC5H9-A +2.5000000E+011 +5.1000000E-001 +2.6200000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE +B12DE3M+H<=>CC5H9-B +4.2400000E+011 +5.1000000E-001 +1.2300000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE +C2H3+C3H6<=>CC5H9-A +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_RO2 \A \N \EA +!___________________________________________________________________________________________________________ +C2H3+CH3COCH3<=>CC5H9O-B +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\AUTHOR: !\REF: !J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES\COMMENT: +CC5H9-B+HO2<=>B2E3M1OJ+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +CC5H9-B+CH3O2<=>B2E3M1OJ+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: +CH2O+IC4H7-I1<=>B2E3M1OJ +8.8000000E+003 +2.4800000E+000 +6.1000000E+003 !\AUTHOR: !\REF:J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \B13DE2M +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \TC4H8CHO +!\MECHCOMMENTS: KPS, 22/07/2015 NOT SURE WHY THIS IS INCLUDED IN MECHANISM AS THERE ARE NO OBVIOUS FORMATION PATHWAYS +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +TC4H8CHO<=>IC3H5CHO+CH3 +1.0000000E+013 +0.0000000E+000 +2.6290000E+004 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\COMMENT: +TC4H8CHO<=>IC4H8+HCO +8.5200000E+012 +0.0000000E+000 +2.0090000E+004 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +TC4H8CHO+O2<=>O2C4H8CHO +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +O2C4H8CHO<=>O2HC4H8CO +2.1600000E+011 +0.0000000E+000 +1.5360000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +IC4H8O2H-T+CO<=>O2HC4H8CO +1.5000000E+011 +0.0000000E+000 +4.8090000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \TC4H8CHO +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_KINETICS_MODULE: \C5 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\KINETICS_MODULE: \C6 +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: \NC6H14 \C6H12-1 \C6H12-2 \C6H12-3 \NC5H11CHO \C6H10-15 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C6H101-5 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C6H101-5<=>C3H5-A+C3H5-A +4.9000000E+022 -2.0600000E+000 +6.3355500E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING +PLOG / +1.0000000E+000 +5.0700000E+047 -9.7000000E+000 +7.2680000E+004 / +PLOG / +4.0000000E+000 +4.2200000E+039 -7.3000000E+000 +6.9390000E+004 / +PLOG / +1.0000000E+001 +2.1200000E+035 -6.0000000E+000 +6.7620000E+004 / +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C6H101-5+H<=>C6H9-A+H2 +6.7520000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING +C6H101-5+O2<=>C6H9-A+HO2 +4.0000000E+014 +0.0000000E+000 +3.8890000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING +C6H101-5+O<=>C6H9-A+OH +1.3200000E+006 +2.4300000E+000 +1.2100000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING +C6H101-5+OH<=>C6H9-A+H2O +5.5280000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING +C6H101-5+CH3<=>C6H9-A+CH4 +7.3800000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C4H6+C2H3<=>C6H9-A +8.8000000E+005 +2.5000000E+000 +6.1300000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +!___________________________________________________________________________________________________________ +C6H101-5+H=>C3H4-A+C3H5-A+H2 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING +C6H101-5+H<=>C3H5-A+C3H6 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C6H101-5 +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\COMMENTS: +!\WARNINGS: +!\END_KINETICS_MODULE: \C6 +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\KINETICS_MODULE: \AROMATIC +!\MODCOMMENTS: +!\MODWARNINGS: +!\MODSUBMECHS: +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \CORE_TO_AROMATIC_LINKERS +!\MECHCOMMENTS: THESE REACTIONS MAY FORM A LINK BETWEEN THE C2/C3/C4 MECHANISM AND THE AROMATIC MECHANISM. THEY ARE STANDALONE WITHIN AROMATIC MODULE, BUT ARE REQUIRED IF ADDING AROMATIC CHEMISTRY TO THE CORE MECHANISM. +!\MECHCOMMENTS: PROBABLY NEED A BETTER NAME FOR THIS SUBMECH. +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \MISC \A \N \EA +!___________________________________________________________________________________________________________ +L-C6H4+H<=>C-C6H4+H +1.4000000E+054 -1.1700000E+001 +3.4500000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C-C6H4+H<=>C6H5 +2.4000000E+060 -1.3660000E+001 +2.9500000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +L-C6H4+H<=>C6H5 +1.7000000E+078 -1.9720000E+001 +3.1400000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C6H3+H<=>L-C6H4 +3.4000000E+043 -9.0100000E+000 +1.2120000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +L-C6H4+H<=>C6H3+H2 +1.3300000E+006 +2.5300000E+000 +9.2400000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +L-C6H4+OH<=>C6H3+H2O +3.1000000E+006 +2.0000000E+000 +4.3000000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C6H2+H<=>C6H3 +1.1000000E+030 -4.9200000E+000 +1.0800000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C6H3+H<=>C6H2+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C6H3+OH<=>C6H2+H2O +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +C6H3+H<=>C4H2+C2H2 +2.8000000E+023 -2.5500000E+000 +1.0780000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \CORE_TO_AROMATIC_LINKERS +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C6H6 +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C6H5+H(+M)<=>C6H6(+M) +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WANG ET AL. C&F, 110: 173. 1994 !\COMMENT: +LOW / +6.6000000E+075 -1.6300000E+001 +7.0000000E+003 / !LOW-PRESSURE-LIMIT +TROE / +1.0000000E+000 +1.0000000E-001 +5.8490000E+002 +6.1130000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES +FULVENE<=>C6H6 +2.9500000E+031 -4.9700000E+000 +8.8470000E+004 !\AUTHOR: !\REF:PITZ2001 !\COMMENT: +FULVENE<=>C6H5+H +8.5110000E+024 -2.5050000E+000 +1.1333000E+005 !\AUTHOR: !\REF:10ATM/MILLER&KLIPPENSTEIN, J.PHYS.CHEM.A, 2003, PP. 7783-7799 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_CAT_ISO \A \N \EA +!___________________________________________________________________________________________________________ +C6H6+H<=>FULVENE+H +8.4300000E+032 -4.9500000E+000 +5.1244000E+004 !\AUTHOR: !\REF: 1997BUR/DVI505-514 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C6H6+H<=>C6H5+H2 +2.5000000E+014 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: +C6H6+O2<=>C6H5+HO2 +6.3000000E+013 +0.0000000E+000 +6.0000000E+004 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: +C6H6+O<=>C6H5+OH +2.0000000E+013 +0.0000000E+000 +1.4700000E+004 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: +C6H6+OH<=>C6H5+H2O +1.2000000E+000 +4.1000000E+000 -3.0100000E+002 !\AUTHOR: !\REF:CHEN&BOZ J. PHYS. CHEM. A 108: 4632 - 4652 2004 !\COMMENT: +C6H6+HO2<=>C6H5+H2O2 +5.5000000E+012 +0.0000000E+000 +2.8900000E+004 !\AUTHOR: !\REF:ESTIMATED !\COMMENT: +C6H6+CH3<=>C6H5+CH4 +7.3200000E+012 +0.0000000E+000 +1.8920000E+004 !\AUTHOR: !\REF:ESTIMATED !\COMMENT: +C6H5+CH2O<=>C6H6+HCO +8.5500000E+004 +2.1900000E+000 +3.8000000E+001 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C6H5+HCO<=>C6H6+CO +8.5500000E+004 +2.1900000E+000 +3.8000000E+001 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C6H5=>H+C4H2+C2H2 +4.3000000E+012 +6.2000000E-001 +7.7294000E+004 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C6H6+O<=>C6H5O+H +2.2000000E+013 +0.0000000E+000 +4.5300000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) !\COMMENT: +C6H6+OH<=>C6H5OH+H +1.3200000E+002 +3.2500000E+000 +5.5900000E+003 !\AUTHOR: !\REF:TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_HO2 \A \N \EA +!___________________________________________________________________________________________________________ +C6H5+HO2<=>C6H5O+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2 \A \N \EA +!___________________________________________________________________________________________________________ +C6H5+O2<=>C6H5O+O +2.6000000E+013 +0.0000000E+000 +6.1200000E+003 !\AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. !\COMMENT: +C6H5+O2<=>O-C6H4O2+H +3.0000000E+013 +0.0000000E+000 +8.9800000E+003 !\AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. !\COMMENT: +C6H5+O2<=>C6H5OO +1.8600000E+013 -2.2000000E-001 -7.1100000E+002 !\AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 !\COMMENT: +C6H5OO<=>C6H5O+O +1.2700000E+015 -2.4600000E-001 +3.8536000E+004 !\AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 !\COMMENT: +C6H5O+OH<=>C6H5OOH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM ESTIMATED !\COMMENT: +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C6H6 +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C6H5OH +!\MECHCOMMENTS: +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C6H5O+H(+M)<=>C6H5OH(+M) +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EMDEE ET AL. 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INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+O2<=>C6H5O+HO2 +1.0000000E+013 +0.0000000E+000 +3.8800000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+O<=>C6H5O+OH +1.3000000E+013 +0.0000000E+000 +2.9000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+OH<=>C6H5O+H2O +1.4000000E+008 +1.4000000E+000 -9.6000000E+002 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+HO2<=>C6H5O+H2O2 +1.0000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+CH3<=>C6H5O+CH4 +1.8000000E+011 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+C3H5-A<=>C6H5O+C3H6 +4.9000000E+011 +0.0000000E+000 +9.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+C4H5-I<=>C6H5O+C4H6 +4.9000000E+011 +0.0000000E+000 +9.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+C6H5<=>C6H5O+C6H6 +4.9000000E+012 +0.0000000E+000 +4.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+C6H5OO<=>C6H5O+C6H5OOH +1.3300000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+H<=>C6H4OH+H2 +1.7000000E+014 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+O<=>C6H4OH+OH +2.0000000E+013 +0.0000000E+000 +1.4700000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+OH<=>C6H4OH+H2O +1.4000000E+013 +0.0000000E+000 +4.6000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+HO2<=>C6H4OH+H2O2 +4.0000000E+011 +0.0000000E+000 +2.8900000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +C6H5OH+CH3<=>C6H4OH+CH4 +2.0000000E+012 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_ADDITION\O \A \N \EA +!___________________________________________________________________________________________________________ +C6H5OH+O<=>OC6H4OH+H +1.6000000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C6H5O<=>CO+C5H5 +2.0000000E+011 +0.0000000E+000 +4.3900000E+004 !\AUTHOR: !\REF:WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C6H5O+H<=>CO+C5H6 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: +C6H5O+O<=>C5H5+CO2 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: +C6H5O+O<=>OC6H4OH +2.6000000E+010 +4.7000000E-001 +8.0000000E+002 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C6H4OH+O2<=>OC6H4OH+O +2.1000000E+013 +0.0000000E+000 +6.1000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +OC6H4OH<=>C5H4OH+CO +7.4000000E+011 +0.0000000E+000 +4.3800000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C6H5O+O<=>P-C6H4O2+H +4.2500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +C6H5O+O<=>O-C6H4O2+H +8.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C6H5O+HO2<=>O-OC6H5OJ+OH +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:UP AND IT IS NOT SEEN IN THE EXPERIMENT !\COMMENT: +P-C6H4O2+H<=>P-OC6H5OJ +4.0000000E+012 +0.0000000E+000 +9.7400000E+003 !\AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 !\COMMENT: +O-C6H4O2+H<=>O-OC6H5OJ +4.0000000E+012 +0.0000000E+000 +6.9600000E+003 !\AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: O-C6H4O2\P-C6H4O2 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +O-C6H4O2<=>C5H4O+CO +1.0000000E+012 +0.0000000E+000 +4.0000000E+004 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +P-C6H4O2<=>C5H4O+CO +3.7000000E+011 +0.0000000E+000 +5.9000000E+004 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +P-C6H3O2+H<=>P-C6H4O2 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +P-C6H4O2+H<=>P-C6H3O2+H2 +2.0000000E+012 +0.0000000E+000 +8.1000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +P-C6H4O2+O<=>P-C6H3O2+OH +1.4000000E+013 +0.0000000E+000 +1.4700000E+004 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +P-C6H4O2+OH<=>P-C6H3O2+H2O +1.0000000E+006 +2.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +P-C6H4O2+H<=>C5H5O+CO +2.5000000E+013 +0.0000000E+000 +4.7000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +P-C6H4O2+O=>2CO+C2H2+CH2CO +3.0000000E+013 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +P-C6H3O2+H<=>2C2H2+2CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +P-C6H3O2+O=>C2H2+HCCO+2CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \O-C6H4O2\P-C6H4O2 +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C6H5OH +!---------------------------------------------------------------------------------------------------------------------------------- +!---------------------------------------------------------------------------------------------------------------------------------- +!\SUBMECH: \C5H6 +!\MECHCOMMENTS: C4H4O IS STILL BEING USED AS NAME FOR BOTH VINYL KETENE AND FURAN, WHICH ARE ISOMERS. KPS UPDATED MUCH OF THIS CHEMISTRY DURING FURANS MECHANISM DEVELOPMENT. INCORPORATE INTO LATES BUTENES BEFORE ALL ARE FINALISED. +!\MECHWARNINGS: +!---------------------------------------------------------------------------------------------------------------------------------- +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +!___________________________________________________________________________________________________________ +C5H6+C2H3<=>C6H6+CH3 +2.1000000E+067 -1.6080000E+001 +4.2460000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C5H5+H(+M)<=>C5H6(+M) +2.6000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. 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PHYS CHEM CHEM PHYS 3 2467 2001 !\COMMENT: +LOW / +1.0000000E+098 -2.2250000E+001 +1.2632150E+005 / !LOW-PRESSURE-LIMIT +TROE / +1.4410000E-001 +5.3580000E+000 +3.2840000E+003 +6.7100000E+009 / !TROE PARAMETERS + CO / 1.500 / CO2 / 2.000 / H2O / 6.000 / H2 / 2.000 / CH4 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES +C#CCVCCJ+H<=>C5H6 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C5H6+H<=>C5H5+H2 +7.2000000E+013 +0.0000000E+000 +3.5000000E+003 !\AUTHOR: !\REF:ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 !\COMMENT: +C5H6+O2<=>C5H5+HO2 +4.0000000E+013 +0.0000000E+000 +3.7150000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+O<=>C5H5+OH +4.8000000E+004 +2.7100000E+000 +1.1000000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+OH<=>C5H5+H2O +3.0800000E+006 +2.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+HO2<=>C5H5+H2O2 +1.1000000E+004 +2.6000000E+000 +1.2900000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+CH3<=>C5H5+CH4 +1.8000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+HCO<=>C5H5+CH2O +1.0800000E+008 +1.9000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+C2H3<=>C5H5+C2H4 +1.2000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+C3H5-A<=>C5H5+C3H6 +5.5000000E+010 +0.0000000E+000 +5.5050000E+003 !\AUTHOR: !\1997BUR/DVI505-514 !\COMMENT: WARNING NOTED IN MEHL MECHANISM SAYS THIS WAS DIVIDED BY 2 +C5H6+C4H5-I<=>C5H5+C4H6 +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: +C5H6+C4H5-N<=>C5H5+C4H6 +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS !\REF: ADOPTED FROM MEHL AROMATIC!\COMMENT: WARNING: ADDED ON 06/08/2015 WAS MISSING FROM PREVIOUS VERSIONS OF MECHANISM +C5H6+C6H5<=>C5H5+C6H6 +1.0000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+C6H5O<=>C5H5+C6H5OH +3.1600000E+011 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: +C5H6+C5H5<=>C6H6+C4H5-N +5.0000000E+009 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ON OTHER CONDITIONS. !\COMMENT: WARNING +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C5H6+H<=>C2H2+C3H5-A +1.5480000E+037 -6.1800000E+000 +3.2890000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+H<=>C5H7 +2.4000000E+073 -1.7850000E+001 +3.1500000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+O<=>C5H5O+H +8.9000000E+012 -1.5000000E-001 +5.9000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +DUP +C5H6+O<=>C5H5O+H +5.6000000E+012 -6.0000000E-002 +2.0000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +DUP +C5H6+H<=>CVCCJCVC +1.1000000E+014 -1.6000000E-001 +3.1000000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H6+OH<=>CVCCJCVCOH +1.1000000E+013 -7.0000000E-002 +8.7000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +CVCCJCVCOH+O2<=>HOCVCCVO+CH2CHO +1.2000000E+036 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \C5H7 +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C5H7<=>CVCCJCVC +3.2000000E+015 +0.0000000E+000 +3.9500000E+004 !\AUTHOR: !\REF:ARENDS ET AL. J PHYS CHEM 97: 7914 1993 !\COMMENT: +CVCCJCVC<=>CVCCVCCJ +5.4000000E+011 -7.0000000E-001 +6.0000000E+001 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +!\WARNING: CVCCVCCJ+H<=>CVCCVCC 2.300E+020 -1.600 3020.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:WARNING 1,3-PENTADIENE HAS BEEN RENAMED IN KZ VERSION. THIS REACTION HAS BEEN GIVEN PRESSURE-DE +CVCCVCCJ+H(+M)<=>C5H81-3(+M) +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS !\REF: THIS IS RATE CONSTANT IN MOST RECENT MEHL MECHANISM !\COMMENT: REACTION WAS MISSING FROM PREVIOUS VERSIONS OF ARAMCO +LOW / +1.3300000E+060 -1.2000000E+001 +5.9678000E+003 / !LOW-PRESSURE-LIMIT +TROE / +2.0000000E-002 +1.0966000E+003 +1.0966000E+003 +6.8595000E+003 / !TROE PARAMETERS + H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES +CVCCJCVC+O2<=>C2H3CHO+CH2CHO +1.2000000E+036 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +CVCCJCVC+O<=>C2H3CHO+C2H3 +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C5H7 +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \CVCCCVC +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL_CHEMACT \A \N \EA +!___________________________________________________________________________________________________________ +CVCCVCCJ+H<=>C4H5-N+CH3 +2.9000000E+026 -2.1800000E+000 +3.6770000E+004 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: WARNING RATE CONSTANT HAS STRANGE REVERSE RATE CONSTANT +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C5H81-3+H<=>CVCCVCCJ+H2 +7.0000000E+006 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: +C5H81-3+OH<=>CVCCVCCJ+H2O +7.0000000E+006 +2.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C5H81-3+H<=>C4H6+CH3 +5.2000000E+071 -1.6380000E+001 +5.1000000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +CVCCVCCJ+OH<=>CVCCVCCOH +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +CVCCVCCJ+O2<=>CH2CHCHCHO+CH2O +8.2000000E+010 +1.8000000E-001 +9.1400000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +CVCCVCCOH+H<=>C4H6+CH2OH +2.5000000E+034 -6.1200000E+000 +1.6250000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \CVCCCVC +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA +!___________________________________________________________________________________________________________ +C5H7+O2<=>OC5H7O +8.9000000E+024 -3.8000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +OC5H7O+O2<=>OC4H6O+HOCO +6.3000000E+005 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +OC4H6O+H<=>OC4H5O+H2 +2.3000000E+010 +1.0500000E+000 +3.2790000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +OC4H6O+OH<=>OC4H5O+H2O +3.5000000E+009 +1.1800000E+000 -4.4700000E+002 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +OC4H5O+O2<=>O2CCHOOJ+C2H4 +1.6000000E+045 -9.9200000E+000 +2.0670000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +O2CCHOOJ<=>HOCO+CO2 +3.0000000E+013 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C5H7+H<=>C5H6+H2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: +C5H7+O<=>C5H6+OH +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: +C5H7+OH<=>C5H6+H2O +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +C5H6+HO2<=>C5H7+O2 +1.3000000E+015 -1.0700000E+000 +9.5300000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C5H7 +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \HOCVCCVO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +HOCVCCVO+OH<=>HOCVCCJVO+H2O +2.6900000E+010 +7.6000000E-001 -3.4000000E+002 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +HOCVCCVO+HO2<=>HOCVCCJVO+H2O2 +1.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +HOCVCCVO+CH3<=>HOCVCCJVO+CH4 +3.9800000E+012 +0.0000000E+000 +8.7000000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +HOCVCCVO+O<=>HOCVCCJVO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +HOCVCCVO+O2<=>HOCVCCJVO+HO2 +2.0000000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +HOCVCCVO+H<=>HOCVCCJVO+H2 +2.6000000E+012 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C2H2OH+CO<=>HOCVCCJVO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \HOCVCCVO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C5H5<=>C3H3+C2H2 +1.9800000E+068 -1.5000000E+001 +1.2490000E+005 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: +C#CCVCCJ<=>C5H5 +8.0000000E+013 +0.0000000E+000 +3.4058300E+004 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: +C3H3+C2H2<=>C#CCVCCJ +4.1100000E+072 -1.8200000E+001 +4.5400000E+004 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: +C#CCVCCJ+H<=>C5H6-L +1.0000000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT: +C5H6-L+O<=>C#CCVCCJ+OH +1.0000000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT: +C5H6-L+OH<=>C#CCVCCJ+H2O +1.0000000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA +!___________________________________________________________________________________________________________ +C5H5+HO2<=>C5H5O+OH +6.3000000E+029 -4.6900000E+000 +1.1650000E+004 !\AUTHOR: !\REF:RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 !\COMMENT: +C5H5+O2<=>C4H4O+HCO +6.0000000E+018 -2.4800000E+000 +1.0970000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H5+O<=>C4H5-N+CO +3.2000000E+013 -1.7000000E-001 +4.4000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H5+O<=>C5H4O+H +5.8000000E+013 -2.0000000E-002 +2.0000000E+001 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H5+OH<=>C5H5OH +6.5000000E+014 -8.5000000E-001 -2.7300000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +DUP +C5H5+OH<=>C5H5OH +1.1000000E+043 -8.7600000E+000 +1.8730000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +DUP +C5H5+OH<=>C5H5OH +1.1000000E+059 -1.3080000E+001 +3.3450000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +DUP +C5H5+OH<=>C5H4OH+H +3.5000000E+057 -1.2180000E+001 +4.8350000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +C5H5+OH<=>C4H6+CO +4.0000000E+014 +0.0000000E+000 +4.5000000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: C5H5OH +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C5H4OH+H<=>C5H5OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA 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!\COMMENT: +C5H5OH+OH<=>C5H4OH+H2O +5.5000000E+012 +0.0000000E+000 +1.7310000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +C5H5OH+HO2<=>C5H4OH+H2O2 +3.6000000E+003 +2.5500000E+000 +1.0531000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C5H5O<=>C5H4O+H +2.9000000E+032 -6.5000000E+000 +2.1220000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +C5H5O<=>C4H5-N+CO +1.1000000E+079 -1.9620000E+001 +6.6250000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +C5H5O<=>CJVCCVCCVO +2.0000000E+013 +0.0000000E+000 +1.4338000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C5H5O+O2<=>C5H4O+HO2 +6.0000000E+010 +0.0000000E+000 +1.6000000E+003 !\AUTHOR: KPS: !\REF: ADDED FROM MEHL AROMATIC !\COMMENT: WARNING WAS NOT PRESENT IN PREVIOUS VERSIONS OF GALWAY AROMATIC +!=========================================================================================================== +!\SUBSPECIES: CJVCCVCCVO +!=========================================================================================================== +CJVCCVCCVO<=>CVCCVCCJVO +4.3000000E+011 -1.0500000E+000 +4.1180000E+003 !\AUTHOR: !\REF:ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114: 149-177 (1998) !\COMMENT: +C4H5-N+CO<=>CVCCVCCJVO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO !\COMMENT: +CJVCCVCCVO<=>C2H2+CJVCCVO +3.0000000E+013 +0.0000000E+000 +4.3710000E+004 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: +CJVCCVO<=>C2H3CO +1.4000000E+009 +9.8000000E-001 +3.2100000E+004 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: +C2H2+HCO<=>CJVCCVO +7.7700000E+006 +1.4100000E+000 +7.7550000E+003 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: CJVCCVCCVO +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C5H4OH+H<=>C5H4O+H2 +2.1000000E+013 +0.0000000E+000 +5.4000000E+004 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: +C5H4OH+O2<=>C5H4O+HO2 +3.0000000E+013 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: +!=========================================================================================================== +!\SUBSPECIES: \C5H4O +!=========================================================================================================== +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \UNIMOL \A \N \EA +!___________________________________________________________________________________________________________ +C5H4O=>CO+C2H2+C2H2 +5.7000000E+032 -6.7600000E+000 +6.8500000E+004 !\AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 !\COMMENT: +DUP +C5H4O=>CO+C2H2+C2H2 +6.2000000E+041 -7.8700000E+000 +9.8700000E+004 !\AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 !\COMMENT: +DUP +C5H3O+H<=>C5H4O +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +!___________________________________________________________________________________________________________ +C5H4O+H<=>C5H3O+H2 +2.0000000E+012 +0.0000000E+000 +8.1000000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: +C5H4O+O<=>C5H3O+OH +1.4000000E+013 +0.0000000E+000 +1.4700000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: +C5H4O+OH<=>C5H3O+H2O +1.1000000E+008 +1.4200000E+000 +1.4500000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +!___________________________________________________________________________________________________________ +C5H3O=>C2H2+CO+C2H +2.0000000E+013 +0.0000000E+000 +5.1000000E+004 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA +!___________________________________________________________________________________________________________ +C5H3O+O2=>CO2+C2H2+HCCO +9.7000000E+058 -1.3470000E+001 +3.8180000E+004 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: +!___________________________________________________________________________________________________________ +!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +!___________________________________________________________________________________________________________ +C5H4O+H<=>C4H5-N+CO +2.1000000E+061 -1.3270000E+001 +4.0810000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: +C5H4O+O<=>C4H4+CO2 +1.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: +!=========================================================================================================== +!\ENDSUBSPECIES: \C5H4O +!=========================================================================================================== +!=========================================================================================================== +!\ENDSUBSPECIES: \C5H5OH +!=========================================================================================================== +!=========================================================================================================== +!\SUBSPECIES: \C4H4O +!=========================================================================================================== +C4H4O+H<=>C3H5-A+CO +6.6000000E+013 -2.0000000E-002 +2.7400000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES +DUP +C4H4O+H<=>C3H5-A+CO +5.9000000E+006 +2.0000000E+000 +1.3000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES +DUP +C4H4O+O<=>CH2CHO+HCCO +3.0000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES +C4H4O+OH<=>C3H5-A+CO2 +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES +C4H4O+OH=>C2H2+HCCO+H2O +2.0200000E+013 +0.0000000E+000 +5.9330000E+003 !\AUTHOR: KPS !\REF: !PITZ2001 !\COMMENT: WARNING ADDED BY KPS ON 06/08/2015 WAS MISSING FROM GALWAY VERSIONS OF AROMATICS +!=========================================================================================================== +!\ENDSUBSPECIES: \C4H4O +!=========================================================================================================== +!---------------------------------------------------------------------------------------------------------------------------------- +!\ENDSUBMECH: \C5H6 +!---------------------------------------------------------------------------------------------------------------------------------- +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_KINETICS_MODULE: \AROMATIC +!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +!\END_KINETICS_INPUT + +END diff --git a/Development/Random Testing/Chemkin Export/Mech_test.inp b/Development/Random Testing/Chemkin Export/Mech_test.inp new file mode 100644 index 0000000..64e1725 --- /dev/null +++ b/Development/Random Testing/Chemkin Export/Mech_test.inp @@ -0,0 +1,30 @@ +! Test Mech + +ELEMENTS +H O +END + + +SPECIES +OH H2O2 +END + +THERMO ALL + 300.000 1000.000 5000.000 +OH IU3/03O 1 H 1 0 0G 200.000 6000.00 1000.00 1 + 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 + 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 +-3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48613328E+03 4 +H2O2 T 8/03H 2O 2 0 0G 200.000 6000.00 1000.00 1 + 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 +-1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 +-2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04 4 +END + + +REACTIONS CAL/MOLE MOLES +H2O2(+M)<=>OH+OH(+M) +2.0000000E+012 +9.0000000E-001 +4.8749000E+004 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2, !\COMMENT: EFFICIENCIS OF H2O FROM THE SAME REF, +LOW / +2.4900000E+024 -2.3000000E+000 +4.8749000E+004 / !LOW-PRESSURE-LIMIT +TROE / +4.3000000E-001 +1.0000000E-030 +1.0000000E+030 / !TROE PARAMETERS + H2O2 / 7.700 / !3RD BODY COLLIDER EFFICIENCIES +END diff --git a/Development/Random Testing/Chemkin Export/cheb.txt b/Development/Random Testing/Chemkin Export/cheb.txt new file mode 100644 index 0000000..0caf817 --- /dev/null +++ b/Development/Random Testing/Chemkin Export/cheb.txt @@ -0,0 +1,231 @@ +! Direct Measurement of Radical-Catalyzed C6H6 Formation from Acetylene and +! Validation of Theoretical Rate Coefficients for C2H3 + C2H2 and C4H5 + C2H2 Reactions +! Green +! 10.1021/acs.jpca.0c00558 + +ELEMENTS + H + D /2.014/ + T /3.016/ + C + O + N + Ne + Ar + He + Si + S + Cl +END + +SPECIES + helium + vinyl + C2H2 + n-C4H5 + C4H4 + c-C4H5 + benzene + fulvene + H + C4H6 ! 1,3-butadiene + C6H8 ! 1,3,5-hexatriene + C6H7 ! C6H7-1 in Figure 1 + C2H4 + C8H10 ! 1,3,5,7-octatetrene +END + +THERM ALL + 300.000 1000.000 5000.000 + +! RMG thermo database: primaryThermoLibrary (https://rmg.mit.edu/database/thermo/) +helium He 1 G 100.000 5000.000 4383.16 1 + 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 +-7.45406138E+02 9.28505712E-01 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 +-1.33367320E-19 1.74989654E-23-7.45375000E+02 9.28724000E-01 4 + +! RMG thermo database: DFT_QCI_thermo +vinyl C 2H 3 G 100.000 5000.000 933.67 1 + 5.36092511E+00 5.27332790E-03-1.31952863E-06 2.21547279E-10-1.68754077E-14 2 + 3.36585568E+04-4.76363574E+00 3.83067839E+00-1.47601178E-03 3.08992332E-05 3 +-3.80462170E-08 1.43164446E-11 3.45242407E+04 5.61956289E+00 4 + +! RMG thermo database: DFT_QCI_thermo +C2H2 C 2H 2 G 100.000 5000.000 897.94 1 + 5.89066682E+00 2.09058296E-03 4.88273404E-08-5.66857941E-11 4.15046840E-15 2 + 2.54158963E+04-1.07350753E+01 3.08745242E+00 5.78563269E-03 8.56365202E-06 3 +-1.72829099E-08 7.83615643E-12 2.62737789E+04 4.46077457E+00 4 + +! RMG thermo database: DFT_QCI_thermo +n-C4H5 C 4H 5 G 100.000 5000.000 937.72 1 + 1.29703969E+01 6.69139698E-03-1.00077983E-06 1.67619744E-10-1.71451625E-14 2 + 3.82797159E+04-4.39471374E+01 2.64257877E+00 1.63334017E-02 3.86235857E-05 3 +-6.71391584E-08 2.83609621E-11 4.17296354E+04 1.32819356E+01 4 + +! RMG thermo database: DFT_QCI_thermo +C4H4 C 4H 4 G 100.000 5000.000 955.23 1 + 8.52636729E+00 1.08964275E-02-3.56580612E-06 6.31281810E-10-4.51922906E-14 2 + 3.11963044E+04-1.96426165E+01 2.87088004E+00 1.82036698E-02 1.06731796E-05 3 +-2.72520414E-08 1.19490486E-11 3.30238430E+04 1.12932697E+01 4 + +! calculated using Arkane at CBS-QB3 level of theory +c-C4H5 H 5C 4 G 10.000 3000.000 603.98 1 + 1.72090000E-01 3.41869000E-02-2.13530000E-05 6.39771000E-09-7.35001000E-13 2 + 3.77299000E+04 2.17830000E+01 4.15966000E+00-1.34492000E-02 1.49672000E-04 3 +-2.40569000E-07 1.25577000E-10 3.76354000E+04 7.76104000E+00 4 + +! RMG thermo database: Narayanaswamy +benzene C 6H 6 G 100.000 5000.000 846.39 1 + 6.88981533E+00 2.87389246E-02-1.25905885E-05 2.50537796E-09-1.85350043E-13 2 + 6.00007200E+03-1.66565825E+01-3.83583538E-01 2.39231139E-02 6.53972163E-05 3 +-1.13627789E-07 5.02756026E-11 8.63502030E+03 2.55127504E+01 4 + +! RMG thermo database: Narayanaswamy +fulvene C 6H 6 G 100.000 5000.000 1068.19 1 + 1.16811442E+01 2.09068944E-02-8.11236510E-06 1.46163969E-09-1.03914421E-13 2 + 2.13048005E+04-4.00600737E+01 2.27454202E+00 2.75138119E-02 2.27962107E-05 3 +-4.29094704E-08 1.61507048E-11 2.49470698E+04 1.35840711E+01 4 + +! RMG thermo database: primaryThermoLibrary +H H 1 G 100.000 5000.000 4383.16 1 + 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 + 2.54741866E+04-4.45191184E-01 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 +-1.33367320E-19 1.74989654E-23 2.54742178E+04-4.44972897E-01 4 + +! RMG thermo database: DFT_QCI_thermo +C4H6 C 4H 6 G 100.000 5000.000 946.05 1 + 1.24695345E+01 1.00551088E-02-2.41190446E-06 4.57038145E-10-3.93127871E-14 2 + 8.01071120E+03-4.36383840E+01 2.80594317E+00 1.02590609E-02 6.17237648E-05 3 +-9.01611778E-08 3.59103084E-11 1.16584993E+04 1.20623208E+01 4 + +! Burcat's Thermodynamic Database (http://garfield.chem.elte.hu/Burcat/BURCAT.THR) +I J 6/82I 1 0 0 0G 200.000 6000.000 1000. 1 + 2.61667712E+00-2.66010320E-04 1.86060150E-07-3.81927472E-11 2.52036053E-15 2 + 1.20582790E+04 6.87896653E+00 2.50041683E+00-4.48046831E-06 1.69962536E-08 3 +-2.67708030E-11 1.48927452E-14 1.20947990E+04 7.49816581E+00 1.28402035E+04 4 + +! Burcat's Thermodynamic Database +C2H3I Iodoethyle T 6/11C 2.H 3.I 1. 0.G 200.000 6000.000 1000. 1 + 6.44273647E+00 8.41887780E-03-3.00447900E-06 4.82844717E-10-2.88126081E-14 2 + 1.30010205E+04-4.03486413E+00 2.74108792E+00 1.25141822E-02 8.60970302E-06 3 +-2.16359126E-08 1.00821068E-11 1.42911282E+04 1.64780120E+01 1.57026692E+04 4 + +! RMG thermo database: group additivity estimate +C6H8 C 6H 8 G 100.000 5000.000 941.22 1 + 1.69619725E+01 1.57221629E-02-4.10117912E-06 6.95735258E-10-5.26520576E-14 2 + 1.29061653E+04-6.44097805E+01 1.38427839E+00 4.14411676E-02 1.94286778E-05 3 +-6.16687823E-08 2.86503237E-11 1.76317462E+04 1.93257559E+01 4 + +! RMG thermo database: Fulvene_H +C6H7 C 6H 7 G 100.000 5000.000 956.69 1 + 1.33874151E+01 1.87092424E-02-5.90210270E-06 1.12946287E-09-8.83565239E-14 2 + 1.92106353E+04-4.82478622E+01 2.48058813E+00 1.32581179E-02 8.26913889E-05 3 +-1.16386647E-07 4.51969031E-11 2.36338866E+04 1.60989809E+01 4 + +! Burcat's Thermodynamic Database +I2 tpis89I 2. 0. 0. 0.G 200.000 6000.000 1000. 1 + 4.56588102E+00-3.42229361E-04 4.84410977E-07-1.42632157E-10 1.14951099E-14 2 + 6.16023838E+03 5.41958286E+00 3.87234634E+00 3.64265414E-03-7.95349191E-06 3 + 7.82149773E-09-2.80608071E-12 6.24644830E+03 8.49410267E+00 7.50675626E+03 4 + +! RMG thermo database: Narayanaswamy +C2H4 C 2H 4 G 100.000 5000.000 889.17 1 + 2.57579798E+00 1.32188901E-02-5.48150319E-06 1.04904215E-09-7.54583190E-14 2 + 4.80469833E+03 7.51939152E+00 3.59281419E+00-3.75064573E-03 4.40545174E-05 3 +-5.17680276E-08 1.91823582E-11 5.11380306E+03 5.48752437E+00 4 + +! RMG thermo database: group additivity estimate +C8H10 C 8H 10 G 100.000 5000.000 941.39 1 + 2.28419165E+01 1.96702446E-02-5.08789164E-06 8.53647924E-10-6.42353888E-14 2 + 1.73909208E+04-9.36517408E+01 8.64066480E-02 6.59512573E-02 1.48806368E-06 3 +-6.06834808E-08 3.13832585E-11 2.39088947E+04 2.66194394E+01 4 + +! Burcat's Thermodynamic Database +HI j 9/61H 1.I 1. 0. 0.G 200.000 6000.000 1000. 1 + 2.97348457E+00 1.43564535E-03-5.02266380E-07 8.15769578E-11-4.90179013E-15 2 + 2.25405142E+03 7.52526168E+00 3.55499590E+00-3.48919962E-04 2.02666229E-07 3 + 1.78572096E-09-1.21092442E-12 2.14501374E+03 4.67388039E+00 3.19417500E+03 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +!!! +! Model 1 base mechanism +!!! + +! Pressure-dependent rate coefficients calculated with Arkane using Ribeiro and Mebel PES +vinyl+C2H2(+M)=n-C4H5(+M) 1.000e+00 0.000 0.000 + TCHEB/ 298.000 2000.000 / + PCHEB/ 0.001 131.579 / + CHEB/ 6 4/ + CHEB/ 9.580e+00 8.779e-01 -1.880e-01 1.662e-02 / + CHEB/ 1.469e+00 9.056e-01 -5.423e-02 -3.225e-02 / + CHEB/ -2.689e-01 2.664e-01 6.046e-02 -1.894e-02 / + CHEB/ -1.052e-01 3.550e-02 3.710e-02 3.215e-03 / + CHEB/ -4.171e-02 3.508e-03 6.799e-03 4.329e-03 / + CHEB/ -2.260e-02 7.910e-03 -1.132e-03 5.545e-04 / + +! Pressure-dependent rate coefficients calculated with Arkane using Ribeiro and Mebel PES +c-C4H5(+M)=n-C4H5(+M) 1.000e+00 0.000 0.000 + TCHEB/ 298.000 2000.000 / + PCHEB/ 0.001 131.579 / + CHEB/ 6 4/ + CHEB/ -3.450e+00 5.338e-01 -1.185e-01 8.664e-03 / + CHEB/ 1.149e+01 8.199e-01 -1.346e-01 -1.090e-02 / + CHEB/ -3.983e-01 4.108e-01 -8.573e-03 -2.387e-02 / + CHEB/ -2.107e-01 1.349e-01 3.359e-02 -9.739e-03 / + CHEB/ -8.108e-02 2.235e-02 2.265e-02 3.057e-03 / + CHEB/ -2.811e-02 -3.668e-03 5.801e-03 4.868e-03 / + +! Pressure-dependent rate coefficients calculated with Arkane using Ribeiro and Mebel PES +vinyl+C2H2(+M)=c-C4H5(+M) 1.000e+00 0.000 0.000 + TCHEB/ 298.000 2000.000 / + PCHEB/ 0.001 131.579 / + CHEB/ 6 4/ + CHEB/ 8.159e+00 -1.991e-01 -5.212e-01 1.995e-02 / + CHEB/ 1.663e+00 1.614e+00 7.494e-02 -1.005e-01 / + CHEB/ -4.313e-01 3.823e-01 1.346e-01 -6.412e-03 / + CHEB/ -1.877e-01 4.681e-03 4.256e-02 1.721e-02 / + CHEB/ -2.678e-02 -2.879e-02 -4.976e-03 6.623e-03 / + CHEB/ 1.555e-02 -3.253e-03 -8.321e-03 -1.460e-03 / + +! Pressure-dependent rate coefficients calculated with Arkane using Ribeiro and Mebel PES +vinyl+C2H2(+M)=C4H4+H(+M) 1.000e+00 0.000 0.000 + TCHEB/ 298.000 2000.000 / + PCHEB/ 0.001 131.579 / + CHEB/ 6 4/ + CHEB/ 8.852e+00 -1.238e+00 -1.991e-01 7.344e-03 / + CHEB/ 3.201e+00 1.120e+00 4.537e-02 -4.892e-02 / + CHEB/ 4.210e-02 1.513e-01 1.078e-01 2.654e-03 / + CHEB/ -3.890e-02 -6.835e-02 2.159e-02 1.814e-02 / + CHEB/ 8.145e-03 -3.241e-02 -1.074e-02 4.287e-03 / + CHEB/ 1.632e-02 9.743e-04 -5.262e-03 -1.633e-03 / + +! Pressure-dependent rate coefficients calculated with Arkane using Ribeiro and Mebel PES +n-C4H5(+M)=C4H4+H(+M) 1.000e+00 0.000 0.000 + TCHEB/ 298.000 2000.000 / + PCHEB/ 0.001 131.579 / + CHEB/ 6 4/ + CHEB/ -3.652e+00 5.694e-01 -9.594e-02 -1.000e-03 / + CHEB/ 1.183e+01 7.646e-01 -6.869e-02 -1.137e-02 / + CHEB/ -3.143e-01 3.596e-01 9.478e-03 -1.032e-02 / + CHEB/ -1.846e-01 1.119e-01 2.738e-02 -4.409e-03 / + CHEB/ -7.781e-02 2.537e-02 1.235e-02 1.436e-03 / + CHEB/ -3.289e-02 8.311e-03 9.940e-04 1.724e-03 / + +! Pressure-dependent rate coefficients calculated with Arkane using Ribeiro and Mebel PES +c-C4H5(+M)=C4H4+H(+M) 1.000e+00 0.000 0.000 + TCHEB/ 298.000 2000.000 / + PCHEB/ 0.001 131.579 / + CHEB/ 6 4/ + CHEB/ -7.835e+00 -7.440e-01 -3.815e-01 2.608e-02 / + CHEB/ 1.533e+01 1.634e+00 -1.247e-02 -9.401e-02 / + CHEB/ -4.632e-01 5.039e-01 1.037e-01 -1.133e-02 / + CHEB/ -2.898e-01 7.036e-02 4.583e-02 1.471e-02 / + CHEB/ -7.297e-02 -1.558e-02 5.088e-04 7.329e-03 / + CHEB/ 3.194e-03 -5.289e-03 -8.331e-03 -4.798e-04 / + +END \ No newline at end of file diff --git a/Development/Random Testing/Chemkin Export/generated_mech.yaml b/Development/Random Testing/Chemkin Export/generated_mech.yaml new file mode 100644 index 0000000..1bebe73 --- /dev/null +++ b/Development/Random Testing/Chemkin Export/generated_mech.yaml @@ -0,0 +1,54 @@ +description: |- + Test Mech + +generator: ck2yaml +input-files: [Mech_test.inp] +cantera-version: 2.5.0a4 +date: Wed, 10 Jun 2020 21:10:34 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, O] + species: [OH, H2O2] + kinetics: gas + state: {T: 300.0, P: 1 atm} + +species: +- name: OH + composition: {O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.99198424, -2.40106655e-03, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12, + 3368.89836, -0.103998477] + - [2.83853033, 1.10741289e-03, -2.94000209e-07, 4.20698729e-11, -2.4228989e-15, + 3697.80808, 5.84494652] + note: IU3/03 +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.31515149, -8.47390622e-04, 1.76404323e-05, -2.26762944e-08, 9.08950158e-12, + -1.77067437e+04, 3.27373319] + - [4.57977305, 4.05326003e-03, -1.2984473e-06, 1.982114e-10, -1.13968792e-14, + -1.80071775e+04, 0.664970694] + note: T8/03 + +reactions: +- equation: H2O2 (+M) <=> OH + OH (+M) # Reaction 1 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 4.8749e+04} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.8749e+04} + Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {H2O2: 7.7} + note: |- + \AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2, !\COMMENT: EFFICIENCIS OF H2O FROM THE SAME REF, + LOW-PRESSURE-LIMIT + TROE PARAMETERS + 3RD BODY COLLIDER EFFICIENCIES diff --git a/Development/Random Testing/Chemkin Export/mech.ck b/Development/Random Testing/Chemkin Export/mech.ck new file mode 100644 index 0000000..c93efb0 --- /dev/null +++ b/Development/Random Testing/Chemkin Export/mech.ck @@ -0,0 +1,40 @@ +! Test Mech +! +! Chemkin file converted from Cantera solution object +! + +ELEMENTS +H O +END + + +SPECIES +OH ! +H2O2 ! +END + + +THERMO ALL + 300.000 1000.000 6000.000 +! +OH IU3/03 H 1O 1 G 200.000 6000.000 1000.00 1 + 2.83853033e+00 1.10741289e-03-2.94000209e-07 4.20698729e-11-2.42289890e-15 2 + 3.69780808e+03 5.84494652e+00 3.99198424e+00-2.40106655e-03 4.61664033e-06 3 +-3.87916306e-09 1.36319502e-12 3.36889836e+03-1.03998477e-01 4 +! +H2O2 T8/03 H 2O 2 G 200.000 6000.000 1000.00 1 + 4.57977305e+00 4.05326003e-03-1.29844730e-06 1.98211400e-10-1.13968792e-14 2 +-1.80071775e+04 6.64970694e-01 4.31515149e+00-8.47390622e-04 1.76404323e-05 3 +-2.26762944e-08 9.08950158e-12-1.77067437e+04 3.27373319e+00 4 +END + + +REACTIONS CAL/MOLE MOLES +! \AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2, !\COMMENT: EFFICIENCIS OF H2O FROM THE SAME REF, +! LOW-PRESSURE-LIMIT +! TROE PARAMETERS +H2O2 (+M) <=> 2 OH (+M) 2.0000000E+012 9.0000000E-001 4.8749000E+004 ! 3RD BODY COLLIDER EFFICIENCIES + LOW / 2.4900000E+024 -2.3000000E+000 4.8749000E+004 / + TROE / 4.3000000E-001 1.0000000E-030 1.0000000E+030 0.0000000E+000 / + H2O2/ 7.700/ +END \ No newline at end of file diff --git a/Development/Random Testing/Chemkin Export/soln2ck.py b/Development/Random Testing/Chemkin Export/soln2ck.py new file mode 100644 index 0000000..9d16482 --- /dev/null +++ b/Development/Random Testing/Chemkin Export/soln2ck.py @@ -0,0 +1,635 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +''' +Adapted from Kyle Niemeyer's pyMARS Jul 24, 2019 + +Writes a solution object to a chemkin inp file +currently only works for Elementary, Falloff and ThreeBody Reactions +Cantera development version 2.3.0a2 required + +KE Niemeyer, CJ Sung, and MP Raju. Skeletal mechanism generation for surrogate fuels using directed relation graph with error propagation and sensitivity analysis. Combust. Flame, 157(9):1760--1770, 2010. doi:10.1016/j.combustflflame.2009.12.022 +KE Niemeyer and CJ Sung. On the importance of graph search algorithms for DRGEP-based mechanism reduction methods. Combust. Flame, 158(8):1439--1443, 2011. doi:10.1016/j.combustflflame.2010.12.010. +KE Niemeyer and CJ Sung. Mechanism reduction for multicomponent surrogates: A case study using toluene reference fuels. Combust. Flame, in press, 2014. doi:10.1016/j.combustflame.2014.05.001 +TF Lu and CK Law. Combustion and Flame, 154:153--163, 2008. doi:10.1016/j.combustflame.2007.11.013 + +''' + +import os, pathlib +from textwrap import fill +from collections import Counter + +import cantera as ct + +try: + import ruamel_yaml as yaml +except ImportError: + from ruamel import yaml + +# number of calories in 1000 Joules +CALORIES_CONSTANT = 4184.0 + +# Conversion from 1 debye to coulomb-meters +DEBEYE_CONVERSION = 3.33564e-30 + +def reorder_reaction_equation(solution, reaction): + # Split Reaction Equation + rxn_eqn = reaction.equation + for reaction_direction in [' <=> ', ' <= ', ' => ']: + if reaction_direction in rxn_eqn: + break + for third_body in [' (+M)', ' + M', '']: # search eqn for third body + if third_body in rxn_eqn: # if reaches '', doesn't exist + break + + # Sort and apply to reaction equation + reaction_txt = [] + reaction_split = {'reactants': reaction.reactants, + 'products': reaction.products} + for n, (reaction_side, species) in enumerate(reaction_split.items()): + species_weights = [] + for key in species.keys(): + index = solution.species_index(key) + species_weights.append(solution.molecular_weights[index]) + + # Append coefficient to species + species_list = [] + for species_text, coef in species.items(): + if coef == 1.0: + species_list.append(species_text) + else: + species_list.append(f'{coef:.0f} {species_text}') + + species = species_list + + # Reorder species based on molecular weights + species = [x for y, x in sorted(zip(species_weights, species))][::-1] + reaction_txt.append(' + '.join(species) + third_body) + + reaction_txt = reaction_direction.join(reaction_txt) + + return reaction_txt + + +def match_reaction(solution, yaml_rxn): + yaml_rxn = {'eqn': yaml_rxn} + + for reaction_direction in [' <=> ', ' <= ', ' => ']: + if reaction_direction in yaml_rxn['eqn']: + break + for third_body in [' (+M)', ' + M', '']: # search eqn for third body + if third_body in yaml_rxn['eqn']: # if reaches '', doesn't exist + break + + yaml_rxn_split = yaml_rxn['eqn'].split(reaction_direction) + for i, side in zip([0, 1], ['reac', 'prod']): + yaml_rxn[side] = {} + species = yaml_rxn_split[i].replace(third_body, '').split(' + ') + yaml_rxn[side].update(Counter(species)) + + for rxn in solution.reactions(): + if (rxn.reactants == yaml_rxn['reac'] and + rxn.products == yaml_rxn['prod'] and + third_body in str(rxn)): + + return str(rxn) # return rxn if match + + return yaml_rxn['eqn'] # returns yaml_str if no match + + +def get_notes(path=None, solution=None): + """Get notes by parsing input mechanism in yaml format + Parameters + ---------- + path : path or str, optional + Path of yaml file used as input in order to parse for notes + solution : + """ + + note = {'header': [], 'species_thermo': {}, 'species': {}, 'reaction': {}} + + if path is None: return note + + with open(path, 'r') as yaml_file: + data = yaml.load(yaml_file, yaml.RoundTripLoader) + + # Header note + if 'description' in data: + note['header'] = data['description'] + else: + note['header'] = '' + + # Species and thermo_species notes + for species in data['species']: + if 'note' in species: + note['species'][species['name']] = species['note'] + else: + note['species'][species['name']] = '' + + if 'note' in species['thermo']: + note['species_thermo'][species['name']] = species['thermo']['note'] + else: + note['species_thermo'][species['name']] = '' + + if 'reactions' in data: + for rxn in data['reactions']: + ct_rxn_eqn = match_reaction(solution, rxn['equation']) + if 'note' in rxn: + note['reaction'][ct_rxn_eqn] = '! ' + rxn['note'].replace('\n', '\n! ') + else: + note['reaction'][ct_rxn_eqn] = '' + + return note + + +def eformat(f, precision=7, exp_digits=3): + s = f"{f: .{precision}e}" + if s == ' inf' or s == '-inf': + return s + else: + mantissa, exp = s.split('e') + exp_digits += 1 # +1 due to sign + return f"{mantissa}E{int(exp):+0{exp_digits}}" + + +def build_arrhenius(rate, reaction_order, reaction_type): + """Builds Arrhenius coefficient string based on reaction type. + Parameters + ---------- + rate : cantera.Arrhenius + Arrhenius-form reaction rate coefficient + reaction_order : int or float + Order of reaction (sum of reactant stoichiometric coefficients) + reaction_type : {cantera.ElementaryReaction, cantera.ThreeBodyReaction, cantera.PlogReaction} + Type of reaction + Returns + ------- + str + String with Arrhenius coefficients + """ + if reaction_type in [ct.ElementaryReaction, ct.PlogReaction]: + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order - 1) + + elif reaction_type == ct.ThreeBodyReaction: + pre_exponential_factor = rate.pre_exponential_factor * 1e3**reaction_order + + elif reaction_type in [ct.FalloffReaction, ct.ChemicallyActivatedReaction]: + raise ValueError('Function does not support falloff or chemically activated reactions') + else: + raise NotImplementedError('Reaction type not supported: ', reaction_type) + + activation_energy = rate.activation_energy / CALORIES_CONSTANT + arrhenius = [f'{eformat(pre_exponential_factor)}', + f'{eformat(rate.temperature_exponent)}', + f'{eformat(activation_energy)}'] + return ' '.join(arrhenius) + + +def build_falloff_arrhenius(rate, reaction_order, reaction_type, pressure_limit): + """Builds Arrhenius coefficient strings for falloff and chemically-activated reactions. + Parameters + ---------- + rate : cantera.Arrhenius + Arrhenius-form reaction rate coefficient + reaction_order : int or float + Order of reaction (sum of reactant stoichiometric coefficients) + reaction_type : {ct.FalloffReaction, ct.ChemicallyActivatedReaction} + Type of reaction + pressure_limit : {'high', 'low'} + string designating pressure limit + + Returns + ------- + str + Arrhenius coefficient string + """ + assert pressure_limit in ['low', 'high'], 'Pressure range needs to be high or low' + + # Each needs more complicated handling due if high- or low-pressure limit + if reaction_type == ct.FalloffReaction: + if pressure_limit == 'low': + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order) + elif pressure_limit == 'high': + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order - 1) + + elif reaction_type == ct.ChemicallyActivatedReaction: + if pressure_limit == 'low': + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order - 1) + elif pressure_limit == 'high': + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order - 2) + else: + raise ValueError('Reaction type not supported: ', reaction_type) + + activation_energy = rate.activation_energy / CALORIES_CONSTANT + arrhenius = [f'{eformat(pre_exponential_factor)}', + f'{eformat(rate.temperature_exponent)}', + f'{eformat(activation_energy)}' + ] + return ' '.join(arrhenius) + + +def build_falloff(parameters, falloff_function): + """Creates falloff reaction Troe parameter string + Parameters + ---------- + parameters : numpy.ndarray + Array of falloff parameters; length varies based on ``falloff_function`` + falloff_function : {'Troe', 'SRI'} + Type of falloff function + Returns + ------- + falloff_string : str + String of falloff parameters + """ + if falloff_function == 'Troe': + falloff = [f'{eformat(f)}'for f in parameters] + falloff_string = f"TROE / {' '.join(falloff)} /\n" + elif falloff_function == 'SRI': + falloff = [f'{eformat(f)}'for f in parameters] + falloff_string = f"SRI / {' '.join(falloff)} /\n" + else: + raise NotImplementedError(f'Falloff function not supported: {falloff_function}') + + return falloff_string + + +def species_data_text(species_list, note): + max_species_len = max([len(s) for s in species_list]) + if note: + max_species_len = max([16, max_species_len]) + species_txt = [] + for species in species_list: + text = f'{species:<{max_species_len}} ! {note[species]}\n' + species_txt.append(text) + + species_txt = ''.join(species_txt) + + else: + species_names = [f"{s:<{max_species_len}}" for s in species_list] + species_names = fill( + ' '.join(species_names), + width=72, # max length is 16, this gives 4 species per line + break_long_words=False, + break_on_hyphens=False + ) + + species_txt = f'{species_names}\n' + + text = ('SPECIES\n' + + species_txt + + 'END\n\n\n') + + return text + + +def thermo_data_text(species_list, note, input_type='included'): + """Returns thermodynamic data in Chemkin-format file. + Parameters + ---------- + species_list : list of cantera.Species + List of species objects + input_type : str, optional + 'included' if thermo will be printed in mech file, 'file' otherwise + """ + + if input_type == 'included': + thermo_text = ['THERMO ALL\n' + + ' 300.000 1000.000 6000.000\n'] + else: + thermo_text = ['THERMO\n' + + ' 300.000 1000.000 6000.000\n'] + + # write data for each species in the Solution object + for species in species_list: + composition_string = ''.join([f'{s:2}{int(v):>3}' + for s, v in species.composition.items() + ]) + + # first line has species name, space for notes/date, elemental composition, + # phase, thermodynamic range temperatures (low, high, middle), and a "1" + # total length should be 80 + + # attempt to split note and comment + if len(note[species.name].split('\n', 1)) == 1: + comment = '' + comment_str = '' + note_str = note[species.name] + else: + comment = '!\n' + note_str, comment_str = note[species.name].split('\n', 1) + + if len(f'{species.name} {note_str}') > 24: + comment_str += '\n' + note_str + note_str = '' + + comment_str = comment_str.replace('\n', '\n! ') + comment = f'{comment}! {comment_str}' + + name_and_note = f'{species.name} {note_str}' + species_string = (comment + '\n' + + f'{name_and_note:<24}' + # name and date/note field + f'{composition_string:<20}' + + 'G' + # only supports gas phase + f'{species.thermo.min_temp:10.3f}' + + f'{species.thermo.max_temp:10.3f}' + + f'{species.thermo.coeffs[0]:8.2f}' + + 6*' ' + # unused atomic symbols/formula, and blank space + '1\n' + ) + + # second line has first five coefficients of high-temperature range, + # ending with a "2" in column 79 + species_string += ( + ''.join([f'{c:15.8e}' for c in species.thermo.coeffs[1:6]]) + + ' ' + + '2\n' + ) + + # third line has the last two coefficients of the high-temperature range, + # first three coefficients of low-temperature range, and "3" + species_string += ( + ''.join([f'{c:15.8e}' for c in species.thermo.coeffs[6:8]]) + + ''.join([f'{c:15.8e}' for c in species.thermo.coeffs[8:11]]) + + ' ' + + '3\n' + ) + + # fourth and last line has the last four coefficients of the + # low-temperature range, and "4" + + species_string += ( + ''.join([f'{c:15.8e}' for c in species.thermo.coeffs[11:15]]) + + 19*' ' + + '4\n' + ) + + thermo_text.append(species_string) + + if input_type == 'included': + thermo_text.append('END\n\n\n') + else: + thermo_text.append('END\n') + + return ''.join(thermo_text) + + +def write_transport_data(species_list, filename='generated_transport.dat'): + """Writes transport data to Chemkin-format file. + Parameters + ---------- + species_list : list of cantera.Species + List of species objects + filename : path or str, optional + Filename for new Chemkin transport database file + """ + geometry = {'atom': '0', 'linear': '1', 'nonlinear': '2'} + with open(filename, 'w') as trans_file: + + # write data for each species in the Solution object + for species in species_list: + + # each line contains the species name, integer representing + # geometry, Lennard-Jones potential well depth in K, + # Lennard-Jones collision diameter in angstroms, + # dipole moment in Debye, + # polarizability in cubic angstroms, and + # rotational relaxation collision number at 298 K. + species_string = ( + f'{species.name:<16}' + + f'{geometry[species.transport.geometry]:>4}' + + f'{(species.transport.well_depth / ct.boltzmann):>10.3f}' + + f'{(species.transport.diameter * 1e10):>10.3f}' + + f'{(species.transport.dipole / DEBEYE_CONVERSION):>10.3f}' + + f'{(species.transport.polarizability * 1e30):>10.3f}' + + f'{species.transport.rotational_relaxation:>10.3f}' + + '\n' + ) + + trans_file.write(species_string) + + +def write(solution, output_path='', input_yaml='', + skip_thermo=False, same_file_thermo=True, + skip_transport=False): + """Writes Cantera solution object to Chemkin-format file. + Parameters + ---------- + solution : cantera.Solution + Model to be written + output_path : path or str, optional + Path of file to be written; if not provided, use cd / 'solution.name' + input_yaml : path or str, optional + Path of yaml file used as input in order to parse for notes + skip_thermo : bool, optional + Flag to skip writing thermo data + same_file_thermo : bool, optional + Flag to write thermo data in the mechanism file + skip_transport : bool, optional + Flag to skip writing transport data in separate file + Returns + ------- + output_file_name : str + Name of output model file (.ck) + Examples + -------- + >>> gas = cantera.Solution('gri30.cti') + >>> soln2ck.write(gas) + reduced_gri30.ck + """ + if output_path: + if not isinstance(output_path, pathlib.PurePath): + output_path = pathlib.Path(output_path) + else: + main_path = pathlib.Path.cwd() + output_path = main_path / f'{solution.name}.ck' + + if output_path.is_file(): + output_path.unlink() + + main_path = output_path.parents[0] + basename = output_path.stem + output_files = [output_path] + + if input_yaml: + if not isinstance(input_yaml, pathlib.PurePath): + input_yaml = pathlib.Path(input_yaml) + + note = get_notes(input_yaml, solution) + else: + note = get_notes() + + with open(output_path, 'w') as mech_file: + # Write title block to file + if note['header']: + note["header"] = note['header'].replace('\n', '\n! ') + mech_file.write(f'! {note["header"]}\n! \n') + mech_file.write('! Chemkin file converted from Cantera solution object\n! \n\n') + + # write species and element lists to file + element_names = ' '.join(solution.element_names) + mech_file.write( + 'ELEMENTS\n' + + f'{element_names}\n' + + 'END\n\n\n' + ) + + mech_file.write(species_data_text(solution.species_names, note['species'])) + + # Write thermo to file + if not skip_thermo and same_file_thermo: + mech_file.write(thermo_data_text(solution.species(), note['species_thermo'], + input_type='included')) + + # Write reactions to file + max_rxn_width = 3 + max([len(rxn.equation) for rxn in solution.reactions()] + [48]) + + mech_file.write('REACTIONS CAL/MOLE MOLES\n') + # Write data for each reaction in the Solution Object + for n, reaction in enumerate(solution.reactions()): + reaction_equation = str(reaction) + + reaction_string = '' + if reaction_equation in note['reaction']: + rxn_note = note['reaction'][reaction_equation] + rxn_note = rxn_note.rsplit('\n! ', 1) + if len(rxn_note) > 1: + reaction_string = f'{rxn_note[0]}\n' + after_eqn_text = rxn_note[-1].strip() + rxn_note[-1] = f'! {after_eqn_text}' + else: + rxn_note = [''] + + reaction_equation = reorder_reaction_equation(solution, reaction) + reaction_string += f'{reaction_equation:<{max_rxn_width}}' + + # The Arrhenius parameters that follow the equation string on the main line + # depend on the type of reaction. + if type(reaction) in [ct.ElementaryReaction, ct.ThreeBodyReaction]: + arrhenius = build_arrhenius( + reaction.rate, + sum(reaction.reactants.values()), + type(reaction) + ) + + elif type(reaction) == ct.FalloffReaction: + # high-pressure limit is included on the main reaction line + arrhenius = build_falloff_arrhenius( + reaction.high_rate, + sum(reaction.reactants.values()), + ct.FalloffReaction, + 'high' + ) + + elif type(reaction) == ct.ChemicallyActivatedReaction: + # low-pressure limit is included on the main reaction line + arrhenius = build_falloff_arrhenius( + reaction.low_rate, + sum(reaction.reactants.values()), + ct.ChemicallyActivatedReaction, + 'low' + ) + + elif type(reaction) == ct.ChebyshevReaction: + arrhenius = '1.0e0 0.0 0.0' + + elif type(reaction) == ct.PlogReaction: + arrhenius = build_arrhenius( + reaction.rates[0][1], + sum(reaction.reactants.values()), + ct.PlogReaction + ) + else: + raise NotImplementedError(f'Unsupported reaction type: {type(reaction)}') + + reaction_string += f'{arrhenius} {rxn_note[-1]}\n' + + # now write any auxiliary information for the reaction + if type(reaction) == ct.FalloffReaction: + # for falloff reaction, need to write low-pressure limit Arrhenius expression + arrhenius = build_falloff_arrhenius( + reaction.low_rate, + sum(reaction.reactants.values()), + ct.FalloffReaction, + 'low' + ) + reaction_string += f'{"LOW / ".rjust(max_rxn_width)}{arrhenius} /\n' + + # need to print additional falloff parameters if present + if reaction.falloff.parameters.size > 0: + falloff_str = build_falloff(reaction.falloff.parameters, reaction.falloff.type) + width = max_rxn_width - 10 - 15*(reaction.falloff.parameters.size - 3) + reaction_string += f'{"".ljust(width)}{falloff_str}' + + elif type(reaction) == ct.ChemicallyActivatedReaction: + # for chemically activated reaction, need to write high-pressure expression + arrhenius = build_falloff_arrhenius( + reaction.low_rate, + sum(reaction.reactants.values()), + ct.ChemicallyActivatedReaction, + 'high' + ) + reaction_string += f'HIGH' + reaction_string += f'{"HIGH / ".rjust(max_rxn_width)}{arrhenius} /\n' + + # need to print additional falloff parameters if present + if reaction.falloff.parameters.size > 0: + falloff_str = build_falloff(reaction.falloff.parameters, reaction.falloff.type) + width = max_rxn_width - 10 - 15*(reaction.falloff.parameters.size - 3) + reaction_string += f'{"".ljust(width)}{falloff_str}' + + elif type(reaction) == ct.PlogReaction: + # just need one rate per line + for rate in reaction.rates: + pressure = f'{eformat(rate[0] / ct.one_atm)}' + arrhenius = build_arrhenius(rate[1], + sum(reaction.reactants.values()), + ct.PlogReaction + ) + reaction_string += (f'{"PLOG / ".rjust(max_rxn_width-18)}' + f'{pressure} {arrhenius} /\n') + + elif type(reaction) == ct.ChebyshevReaction: + reaction_string += ( + f'TCHEB / {reaction.Tmin} {reaction.Tmax} /\n' + + f'PCHEB / {reaction.Pmin / ct.one_atm} {reaction.Pmax / ct.one_atm} /\n' + + f'CHEB / {reaction.nTemperature} {reaction.nPressure} /\n' + ) + for coeffs in reaction.coeffs: + coeffs_row = ' '.join([f'{c:.6e}' for c in coeffs]) + reaction_string += f'CHEB / {coeffs_row} /\n' + + # need to trim and print third-body efficiencies, if present + if type(reaction) in [ct.ThreeBodyReaction, ct.FalloffReaction, + ct.ChemicallyActivatedReaction + ]: + # trims efficiencies list + reduced_efficiencies = {s:reaction.efficiencies[s] + for s in reaction.efficiencies + if s in solution.species_names + } + efficiencies_str = ' '.join([f'{s}/ {v:.3f}/' for s, v in reduced_efficiencies.items()]) + if efficiencies_str: + reaction_string += ' ' + efficiencies_str + '\n' + + if reaction.duplicate: + reaction_string += ' DUPLICATE\n' + + mech_file.write(reaction_string) + + mech_file.write('END') + + # write thermo data + if not skip_thermo and not same_file_thermo: + therm_path = main_path / f'{basename}.therm' + with open(therm_path, 'w') as thermo_file: + thermo_file.write(thermo_data_text(solution.species(), input_type='file')) + output_files.append(therm_path) + + # TODO: more careful check for presence of transport data? + if not skip_transport and all(sp.transport for sp in solution.species()): + trans_path = main_path / f'{basename}_tranport.dat' + write_transport_data(solution.species(), trans_path) + output_files.append(trans_path) + + return output_files diff --git a/Development/Random Testing/Chemkin Export/test.py b/Development/Random Testing/Chemkin Export/test.py new file mode 100644 index 0000000..ef88fbc --- /dev/null +++ b/Development/Random Testing/Chemkin Export/test.py @@ -0,0 +1,35 @@ +import sys +import numpy as np +import cantera as ct +from cantera import ck2yaml +from pathlib import Path + +import soln2ck + + +mech_name = 'Mech_test.inp' + +path = {'main': Path(sys.argv[0]).parents[0].resolve()} +path['mech'] = path['main'] / mech_name +path['yaml_mech'] = path['main'] / 'generated_mech.yaml' +path['out'] = path['main'] / 'mech.ck' + + +# Define a gas mixture at a high temperature that will undergo a reaction: +surfaces = ck2yaml.convert_mech(path['mech'], phase_name='gas', out_name=path['yaml_mech'], + quiet=False, permissive=True) + +try: # This test taken from ck2cti + print('Validating mechanism...', end='') + gas = ct.Solution(str(path['yaml_mech'])) + for surfname in surfaces: + phase = ct.Interface(outName, surfname, [gas]) + print('PASSED.') +except RuntimeError as e: + print('FAILED.') + print(e) + +gas = ct.Solution(str(path['yaml_mech'])) +print(gas.reaction(0).high_rate) +print(gas.reaction(0).low_rate) +soln2ck.write(gas, path['out'], path['yaml_mech']) \ No newline at end of file diff --git a/Development/Random Testing/TreeView/test.py b/Development/Random Testing/TreeView/test.py new file mode 100644 index 0000000..982b947 --- /dev/null +++ b/Development/Random Testing/TreeView/test.py @@ -0,0 +1,269 @@ +import sys +from qtpy import QtGui, QtCore +from qtpy.QtWidgets import QMainWindow, QApplication, QTreeView, QLabel, QLineEdit, QWidget, QFrame, QHBoxLayout + + +#------------------------------------------------------------------------------- +# my test data +class Icon(): + def __init__(self, icon, tooltip): + self.pixmap = QtGui.QPixmap(icon) + self.tooltip = tooltip + +#------------------------------------------------------------------------------- +# my test data +class MyData(): + def __init__(self, txt, parent=None): + self.txt = txt + self.tooltip = None + self.parent = parent + self.child = [] + self.icon = [] + self.index = None + self.widget = None + + #--------------------------------------------------------------------------- + def position(self): + position = 0 + if self.parent is not None: + count = 0 + children = self.parent.child + for child in children: + if child == self: + position = count + break + count += 1 + return position + + #--------------------------------------------------------------------------- + # test initialization + @staticmethod + def init(): + root = MyData("root") + root.icon.append(Icon("icon.png", "ToolTip icon.png")) + root.tooltip = "root tooltip" + for i in range(0, 2): + child1 = MyData("child %i" % (i), root) + child1.icon.append(Icon("icon1.png", "ToolTip icon1.png")) + child1.tooltip = "child1 tooltip" + root.child.append(child1) + for x in range(0, 2): + child2 = MyData("child %i %i" % (i, x), child1) + child2.icon.append(Icon("icon1.png", "ToolTip icon1.png")) + child2.icon.append(Icon("icon2.png", "ToolTip icon2.png")) + child2.tooltip = "child2 tooltip" + child1.child.append(child2) + + return root + +#------------------------------------------------------------------------------- +class TreeViewModel(QtCore.QAbstractItemModel): + #--------------------------------------------------------------------------- + def __init__(self, tree): + super(TreeViewModel, self).__init__() + self.__tree = tree + self.__current = tree + self.__view = None + + #--------------------------------------------------------------------------- + def flags(self, index): + flag = QtCore.Qt.ItemIsEnabled + if index.isValid(): + flag |= QtCore.Qt.ItemIsSelectable \ + | QtCore.Qt.ItemIsUserCheckable \ + | QtCore.Qt.ItemIsEditable \ + | QtCore.Qt.ItemIsDragEnabled \ + | QtCore.Qt.ItemIsDropEnabled + return flag + + #--------------------------------------------------------------------------- + def index(self, row, column, parent=QtCore.QModelIndex()): + node = QtCore.QModelIndex() + if parent.isValid(): + nodeS = parent.internalPointer() + nodeX = nodeS.child[row] + node = self.__createIndex(row, column, nodeX) + else: + node = self.__createIndex(row, column, self.__tree) + return node + + #--------------------------------------------------------------------------- + def parent(self, index): + node = QtCore.QModelIndex() + if index.isValid(): + nodeS = index.internalPointer() + parent = nodeS.parent + if parent is not None: + node = self.__createIndex(parent.position(), 0, parent) + return node + + #--------------------------------------------------------------------------- + def rowCount(self, index=QtCore.QModelIndex()): + count = 1 + node = index.internalPointer() + if node is not None: + count = len(node.child) + return count + + #--------------------------------------------------------------------------- + def columnCount(self, index=QtCore.QModelIndex()): + return 1 + + #--------------------------------------------------------------------------- + def data(self, index, role=QtCore.Qt.DisplayRole): + data = None + return data + + #--------------------------------------------------------------------------- + def setView(self, view): + self.__view = view + + #--------------------------------------------------------------------------- + def __createIndex(self, row, column, node): + if node.index == None: + index = self.createIndex(row, column, node) + node.index = index + if node.widget is None: + node.widget = Widget(node) + self.__view.setIndexWidget(index, node.widget) + return node.index + + +#------------------------------------------------------------------------------- +class TreeView(QTreeView): + #--------------------------------------------------------------------------- + def __init__(self, model, parent=None): + super(TreeView, self).__init__(parent) + self.setModel(model) + model.setView(self) + root = model.index(0, 0) + self.setCurrentIndex(root) + self.setHeaderHidden(True) + + #--------------------------------------------------------------------------- + def keyPressEvent(self, event): + k = event.key() + if k == QtCore.Qt.Key_F2: + self.__editMode() + + super(TreeView, self).keyPressEvent(event) + + #--------------------------------------------------------------------------- + def __editMode(self): + index = self.currentIndex() + node = index.internalPointer() + node.widget.editMode(True, True) + + +#------------------------------------------------------------------------------- +class Label(QLabel): + #--------------------------------------------------------------------------- + def __init__(self, parent, text): + super(Label, self).__init__(text) + self.__parent = parent + + #--------------------------------------------------------------------------- + def mouseDoubleClickEvent(self, event): + #print("mouseDoubleClickEvent") + if self.__parent is not None: + self.__parent.editMode(True, True) + else: + super(Label, self).mouseDoubleClickEvent(event) + + +#------------------------------------------------------------------------------- +class LineEdit(QLineEdit): + #--------------------------------------------------------------------------- + def __init__(self, parent, text): + super(LineEdit, self).__init__(text) + self.__parent = parent + self.editingFinished.connect(self.__editingFinished) + + #--------------------------------------------------------------------------- + def keyPressEvent(self, event): + k = event.key() + if k == QtCore.Qt.Key_Escape: + print("ESC 2") + self.__editingFinished(False) + super(LineEdit, self).keyPressEvent(event) + + #--------------------------------------------------------------------------- + def __editingFinished(self, bCopy=True): + print("editingFinished") + self.__parent.editMode(False, bCopy) + +#------------------------------------------------------------------------------- +class Widget(QWidget): + #--------------------------------------------------------------------------- + def __init__(self, node): + super(Widget, self).__init__() + self.autoFillBackground() + self.__node = node + self.__bEditMode = False + self.__txt = None + self.__create(self.__node, self.__bEditMode) + + #--------------------------------------------------------------------------- + def __create(self, node, bEditMode): + layout = QHBoxLayout() + for icon in node.icon: + label = Label(None, node.txt) + label.setPixmap(icon.pixmap) + label.setToolTip("label tooltip %s %s" % (node.txt, icon.tooltip)) + layout.addWidget(label) + + self.__changeTxt(layout, node, bEditMode, False) + self.setLayout(layout) + + #--------------------------------------------------------------------------- + def __changeTxt(self, layout, node, bEditMode, bCopy): + if self.__txt is not None: + if bCopy: + node.txt = self.__txt.text() + if isinstance(self.__txt, LineEdit): + self.__txt.deselect() + self.__txt.hide() + layout.removeWidget(self.__txt) + self.__txt = None + + if bEditMode: + self.__txt = LineEdit(self, node.txt) + self.__txt.setFrame(False) + self.__txt.selectAll() + QtCore.QTimer.singleShot(0, self.__txt, QtCore.SLOT('setFocus()')); + else: + self.__txt = Label(self, node.txt) + self.__txt.setToolTip("Text tooltip %s %s" % (node.txt, node.tooltip)) + layout.addWidget(self.__txt, 1) + + #--------------------------------------------------------------------------- + def editMode(self, bEditMode, bCopy): + if self.__bEditMode != bEditMode: + self.__bEditMode = bEditMode + layout = self.layout() + self.__changeTxt(layout, self.__node, bEditMode, bCopy) + +#------------------------------------------------------------------------------- +class MyTree(QMainWindow): + def __init__(self, parent=None): + super(MyTree, self).__init__(parent) + + data = MyData.init() + frame = QFrame(); + frame.setLayout( QHBoxLayout() ); + + treeViewModel = TreeViewModel(data) + treeView = TreeView(treeViewModel) + frame.layout().addWidget( treeView ); + + self.setCentralWidget(frame) + +#------------------------------------------------------------------------------- +def main(): + app = QApplication(sys.argv) + form = MyTree() + form.show() + app.exec_() + +if __name__ == '__main__': + main() \ No newline at end of file diff --git a/Development/Random Testing/Yaml/config_io.py b/Development/Random Testing/Yaml/config_io.py new file mode 100644 index 0000000..bb090d6 --- /dev/null +++ b/Development/Random Testing/Yaml/config_io.py @@ -0,0 +1,165 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- + +try: + import ruamel_yaml as yaml +except ImportError: + from ruamel import yaml + +import numpy as np + +import pathlib, sys + +def FlowMap(*args, **kwargs): + m = yaml.comments.CommentedMap(*args, **kwargs) + m.fa.set_flow_style() + return m + +def FlowList(*args, **kwargs): + lst = yaml.comments.CommentedSeq(*args, **kwargs) + lst.fa.set_flow_style() + return lst + +# Improved float formatting requires Numpy >= 1.14 +if hasattr(np, 'format_float_positional'): + def float2string(data): + if data == 0: + return '0.0' + elif 0.01 <= abs(data) < 10000: + return np.format_float_positional(data, trim='0') + else: + return np.format_float_scientific(data, trim='0') +else: + def float2string(data): + return repr(data) + +def represent_float(self, data): + # type: (Any) -> Any + if data != data: + value = '.nan' + elif data == self.inf_value: + value = '.inf' + elif data == -self.inf_value: + value = '-.inf' + else: + value = float2string(data) + + return self.represent_scalar(u'tag:yaml.org,2002:float', value) + +yaml.RoundTripRepresenter.add_representer(float, represent_float) + +class GUI_Config(yaml.YAML): + def __init__(self): + super().__init__() + self.default_flow_style = False + self.block_seq_indent = 2 + # self.indent = 4 + self.allow_unicode = True + self.encoding = 'utf-8' + self.width = 80 + + self.loader = yaml.RoundTripLoader + + self.setDefault() + + def setDefault(self): + self.settings = {'Directory Settings': { + 'directory file': '', + 'load full series': False, + }, + 'Experiment Settings': { + 'temperature units': {'zone 1': 'K', 'zone 2': 'K', 'zone 5': 'K'}, + 'pressure units': {'zone 1': 'Torr', 'zone 2': 'Torr', 'zone 5': 'atm'}, + 'velocity units': 'm/s', + }, + 'Reactor Settings': { + 'reactor': 'Incident Shock Reactor', + 'solve energy': True, + 'frozen composition': False, + 'simulation end time': {'value': 12.0, 'units': 'us'}, + 'ODE solver': 'BDF', + 'simulation interpolation factor': 1, + 'ODE tolerance': {'relative': 1E-6, 'absolute': 1E-8}, + }, + 'Optimization Settings': { + 'time uncertainty': 0.0, + 'loss function alpha': -2.00, + 'loss function c': 1.00, + 'multiprocessing': True, + 'enabled': {'global': True, 'local': True}, + 'algorithm': {'global': 'DIRECT', 'local': 'Subplex'}, + 'initial step': {'global': 1.0E-2, 'local': 1.0E-2}, + 'relative tolerance x': {'global': 1.0E-4, 'local': 1.0E-4}, + 'relative tolerance fcn': {'global': 5.0E-4, 'local': 1.0E-3}, + 'weight function': { + 'max': 100, + 'min': [0, 0], + 'time location': [0.5, 3.7], + 'inverse growth rate': [0, 0.3], + }, + }, + 'Plot Settings': { + 'x-scale': 'linear', + 'y-scale': 'abslog', + }, + } + + def to_yaml(self, dest=None): + settings = self.settings + # out = settings.copy() + out = yaml.comments.CommentedMap(settings) + + # add spacing between main sections + for key in list(self.settings.keys())[1:]: + out.yaml_set_comment_before_after_key(key, before='\n') + + # reformat certain sections + toFlowMap = [['Experiment Settings', 'temperature units'], + ['Experiment Settings', 'pressure units'], + ] + toFlowList = [['Optimization Settings', 'weight function', 'min'], + ['Optimization Settings', 'weight function', 'time location'], + ['Optimization Settings', 'weight function', 'inverse growth rate'], + ] + for FlowType, toFlow in {'Map': toFlowMap, 'List': toFlowList}.items(): + for keys in toFlow: + out_element = out + settings_element = settings + for key in keys[:-1]: + out_element = out_element[key] + settings_element = settings_element[key] + + if FlowType == 'Map': + out_element[keys[-1]] = FlowMap(settings_element[keys[-1]]) + elif FlowType == 'List': + out_element[keys[-1]] = FlowList(settings_element[keys[-1]]) + + # if node.note: + # note = textwrap.dedent(node.note.rstrip()) + # if '\n' in note: + # note = yaml.scalarstring.PreservedScalarString(note) + # out['note'] = note + + # self.dump(representer.represent_dict(out), dest) + if dest is None: + self.dump(out, sys.stdout) + else: + with open(dest, 'w') as configFile: + self.dump(out, configFile) + + def from_yaml(self, src=None): + if src is None: return + if not src.exists(): return + + with open(src, 'r') as configFile: + self.settings.update(self.load(configFile)) + +if __name__ == '__main__': + gui_cfg = GUI_Config() + + path = {} + path['default_config'] = pathlib.Path('default_config.yaml') + + # gui_cfg.dump(gui_cfg.settings, sys.stdout) + gui_cfg.to_yaml(path['default_config']) + gui_cfg.from_yaml(path['default_config']) \ No newline at end of file diff --git a/Development/Random Testing/Yaml/cti2yaml.py b/Development/Random Testing/Yaml/cti2yaml.py new file mode 100644 index 0000000..fd2a813 --- /dev/null +++ b/Development/Random Testing/Yaml/cti2yaml.py @@ -0,0 +1,1702 @@ +#!/usr/bin/env python + +# This file is part of Cantera. See License.txt in the top-level directory or +# at https://cantera.org/license.txt for license and copyright information. + +"""Convert legacy CTI input files to YAML. + +There are two main entry points to this script, `main` and `convert`. The former is +used from the command line interface and parses the arguments passed. The latter +accepts either the name of the CTI input file or a string containing the CTI +content. +""" + +import sys +import re +import pathlib +from collections import OrderedDict +import numpy as np +from email.utils import formatdate +import argparse + +try: + import ruamel_yaml as yaml +except ImportError: + from ruamel import yaml + + +def _printerr(*args): + # All debug and error output should go to stderr + print(*args, file=sys.stderr) + + +class InputError(Exception): + """ + Exception raised if an error is encountered while parsing the input file. + """ + def __init__(self, msg, *args): + if args: + msg = msg.format(*args) + super().__init__(msg) + +BlockMap = yaml.comments.CommentedMap + +def FlowMap(*args, **kwargs): + m = yaml.comments.CommentedMap(*args, **kwargs) + m.fa.set_flow_style() + return m + +def FlowList(*args, **kwargs): + lst = yaml.comments.CommentedSeq(*args, **kwargs) + lst.fa.set_flow_style() + return lst + +# Improved float formatting requires Numpy >= 1.14 +if hasattr(np, 'format_float_positional'): + def float2string(data): + if data == 0: + return '0.0' + elif 0.01 <= abs(data) < 10000: + return np.format_float_positional(data, trim='0') + else: + return np.format_float_scientific(data, trim='0') +else: + def float2string(data): + return repr(data) + +def represent_float(self, data): + # type: (Any) -> Any + if data != data: + value = '.nan' + elif data == self.inf_value: + value = '.inf' + elif data == -self.inf_value: + value = '-.inf' + else: + value = float2string(data) + + return self.represent_scalar(u'tag:yaml.org,2002:float', value) + +yaml.RoundTripRepresenter.add_representer(float, represent_float) + + +def applyUnits(value): + if isinstance(value, (float, int)): + return value + else: + units = value[1] + units = re.sub(r'([A-Za-z])-([A-Za-z])', r'\1*\2', units) + units = re.sub(r'([A-Za-z])([-\d])', r'\1^\2', units) + return '{} {}'.format(float2string(value[0]), units) + + +# map of old CTI/XML names to the new YAML names +_newNames = { + 'GasKinetics': 'gas', + 'Interface': 'surface', + 'Edge': 'edge', + 'Mix': 'mixture-averaged', + 'Multi': 'multicomponent', + 'Ion': 'ionized-gas', + 'molar_volume': 'species-molar-volume', + 'solvent_volume': 'solvent-molar-volume', + 'unity': 'unity' +} + +# constants that can be used in .cti files +OneAtm = 1.01325e5 +OneBar = 1.0e5 +# Conversion from eV to J/kmol (electron charge * Avogadro constant) +eV = 9.64853364595687e7 +# Electron Mass in kg +ElectronMass = 9.10938291e-31 + +# default units +_ulen = 'm' +_umol = 'kmol' +_umass = 'kg' +_utime = 's' +_ue = 'J/kmol' +_uenergy = 'J' +_upres = 'Pa' + +# default std state pressure +_pref = OneAtm + +_name = 'noname' + +# these lists store top-level entries +_elements = [] +_species = [] +_speciesnames = [] +_phases = [] +_reactions = {'reactions': []} + +# default for Motz & Wise correction +_motz_wise = None + +def enable_motz_wise(): + """ + Enable the Motz & Wise correction by default for all sticking reactions. + """ + global _motz_wise + _motz_wise = True + +def disable_motz_wise(): + """ + Disable the Motz & Wise correction by default for all sticking reactions. + """ + global _motz_wise + _motz_wise = False + +def validate(species = 'yes', reactions = 'yes'): + pass + +def dataset(nm): + "Set the dataset name. Invoke this to change the name of the YAML file." + global _name + _name = nm + +def standard_pressure(p0): + """Set the default standard-state pressure.""" + global _pref + _pref = p0 + +def units(length = '', quantity = '', mass = '', time = '', + act_energy = '', energy = '', pressure = ''): + """ + Set the default units. + + :param length: + The default units for length. Default: ``'m'`` + :param mass: + The default units for mass. Default: ``'kg'`` + :param quantity: + The default units to specify number of molecules. Default: ``'kmol'`` + :param time: + The default units for time. Default: ``'s'`` + :param energy: + The default units for energies. Default: ``'J'`` + :param act_energy: + The default units for activation energies. Default: ``'K'`` + :param pressure: + The default units for pressure. Default: ``'Pa'`` + """ + global _ulen, _umol, _ue, _utime, _umass, _uenergy, _upres + if length: _ulen = length + if quantity: _umol = quantity + if act_energy: _ue = act_energy + if time: _utime = time + if mass: _umass = mass + if energy: _uenergy = energy + if pressure: _upres = pressure + + +def get_composition(atoms): + if isinstance(atoms, dict): return atoms + a = atoms.replace(',',' ') + toks = a.split() + d = OrderedDict() + for t in toks: + b = t.split(':') + try: + d[b[0]] = int(b[1]) + except ValueError: + d[b[0]] = float(b[1]) + return d + + +class element: + """ An atomic element or isotope. """ + def __init__(self, symbol='', atomic_mass=0.01, atomic_number=None): + """ + :param symbol: + The symbol for the element or isotope. + :param atomic_mass: + The atomic mass in amu. + :param atomic_number: + The atomic number of the element or isotope. Optional. + """ + self.symbol = symbol + self.atomic_weight = atomic_mass + self.atomic_number = atomic_number + _elements.append(self) + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('symbol', node.symbol), + ('atomic-weight', node.atomic_weight)]) + if node.atomic_number is not None: + out['atomic-number'] = node.atomic_number + return representer.represent_dict(out) + + +class species: + """A constituent of a phase or interface.""" + + def __init__(self, name, atoms='', note = '', thermo=None, transport=None, + charge=None, size=1.0, standardState=None): + """ + :param name: + The species name (or formula). The name may be arbitrarily long, + although usually a relatively short, abbreviated name is most + convenient. Required parameter. + :param atoms: + The atomic composition, specified by a string containing + space-delimited ``:`` pairs. The number of atoms may be + either an integer or a floating-point number. + :param note: + A user-defined comment. Not evaluated by Cantera itself. + :param thermo: + The parameterization to use to compute the reference-state + thermodynamic properties. This must be one of the entry types + described in `Thermodynamic Property Models + `__. + To specify multiple parameterizations, each for a different temperature range, + group them in parentheses. + :param transport: + An entry specifying parameters to compute this species' + contribution to the transport properties. This must be one of the + entry types described in `Species Transport Coefficients + `__, + and must be consistent with the transport model of the phase into which + the species is imported. To specify parameters for multiple + transport models, group the entries in parentheses. + :param charge: + The charge, in multiples of :math:`|e|`. If not specified, the + charge will be calculated from the number of "atoms" of element + ``E``, which represents an electron. + :param size: + The species "size". Currently used only for surface species, + where it represents the number of sites occupied. + :param standardState: + The species standard state model. Currently used only for + `IdealSolidSolution` and derived classes where it is used to + calculate the phase density. + """ + self.name = name + self.atoms = get_composition(atoms) + if charge is not None and 'E' not in self.atoms: + self.atoms['E'] = -charge + self.size = size + self.comment = note + + if isinstance(thermo, (list, tuple)): + if isinstance(thermo[0], (NASA, NASA9, Shomate)): + self.thermo = MultiPolyThermo(thermo) + elif isinstance(thermo, (NASA, NASA9, Shomate)): + self.thermo = MultiPolyThermo([thermo]) + elif thermo is not None: + self.thermo = thermo + else: + self.thermo = const_cp() + + self.transport = transport + self.standard_state = standardState + + self.rk_pure = {} + self.rk_binary = {} + self.density = None + + _species.append(self) + _speciesnames.append(name) + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('name', node.name), + ('composition', FlowMap(node.atoms.items()))]) + if node.size != 1: + out['sites'] = node.size + out['thermo'] = node.thermo + if node.density: + out['equation-of-state'] = { + 'model': 'constant-volume', + 'density': applyUnits(node.density) + } + + if node.rk_pure: + a = node.rk_pure['a'] + if isinstance(a, (tuple, list)): + a = FlowList([applyUnits(ai) for ai in a]) + else: + a = applyUnits(a) + out['equation-of-state'] = { + 'model': 'Redlich-Kwong', + 'a': a, + 'b': applyUnits(node.rk_pure['b']) + } + + if node.rk_binary: + rkbin = BlockMap() + for species, a in node.rk_binary.items(): + if isinstance(a, (tuple, list)): + rkbin[species] = FlowList([applyUnits(ai) for ai in a]) + else: + rkbin[species] = applyUnits(a) + out['equation-of-state']['binary-a'] = rkbin + + if node.standard_state: + out['equation-of-state'] = { + 'model': 'constant-volume', + 'molar-volume': applyUnits(node.standard_state.molar_volume) + } + + if node.transport: + out['transport'] = node.transport + if node.comment: + comment = node.comment.split("\n") + comment = " ".join(c.strip() for c in comment) + out['note'] = comment + return representer.represent_dict(out) + + +class thermo: + """Base class for species thermodynamic properties.""" + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap() + node.get_yaml(out) + return representer.represent_dict(out) + + def get_yaml(self, out): + out['model'] = self.model + pref = self.pref or _pref + if pref != OneAtm: + out['reference-pressure'] = pref + + +class NASA(thermo): + """The 7-coefficient NASA polynomial parameterization.""" + def __init__(self, Trange=(0.0, 0.0), coeffs=(), p0=None): + r""" + :param Trange: + The temperature range over which the parameterization is valid. + This must be entered as a sequence of two temperature values. + Required. + :param coeffs: + List of seven coefficients :math:`(a_0, \ldots , a_6)` + :param p0: + The reference-state pressure, usually 1 atm or 1 bar. If omitted, + the default value is used, which is set by the ``standard_pressure`` + directive. + """ + self.model = 'NASA7' + self.T_range = Trange + self.pref = p0 + if len(coeffs) != 7: + raise InputError('NASA coefficient list must have length = 7') + self.coeffs = coeffs + + +class NASA9(thermo): + """NASA9 polynomial parameterization for a single temperature region.""" + + def __init__(self, Trange=(0.0, 0.0), coeffs=(), p0=None): + r""" + :param Trange: + The temperature range over which the parameterization is valid. + This must be entered as a sequence of two temperature values. + Required. + :param coeffs: + List of nine coefficients :math:`(a_0, \ldots , a_8)` + :param p0: + The reference-state pressure, usually 1 atm or 1 bar. If omitted, + the default value is used, which is set by the ``standard_pressure`` + directive. + """ + self.model = 'NASA9' + self.T_range = Trange + self.pref = p0 + if len(coeffs) != 9: + raise InputError('NASA9 coefficient list must have length = 9') + self.coeffs = coeffs + + +class MultiPolyThermo(thermo): + def __init__(self, regions): + regions = sorted(regions, key=lambda r: r.T_range[0]) + self.pref = regions[0].pref + self.Tranges = [regions[0].T_range[0]] + self.model = regions[0].model + self.data = [] + for r in regions: + self.Tranges.append(r.T_range[1]) + self.data.append(r.coeffs) + + def get_yaml(self, out): + super().get_yaml(out) + out['temperature-ranges'] = FlowList(self.Tranges) + out['data'] = [FlowList(coeffs) for coeffs in self.data] + + +class Shomate(thermo): + """Shomate polynomial parameterization.""" + def __init__(self, Trange=(0.0, 0.0), coeffs=(), p0=None): + r""" + :param Trange: + The temperature range over which the parameterization is valid. + This must be entered as a sequence of two temperature values. + Required input. + :param coeffs: + Sequence of seven coefficients :math:`(A, \ldots , G)` + :param p0: + The reference-state pressure, usually 1 atm or 1 bar. If omitted, + the default value set by the ``standard_pressure`` directive is used. + """ + self.model = 'Shomate' + self.T_range = Trange + self.pref = p0 + if len(coeffs) != 7: + raise InputError('Shomate coefficient list must have length = 7') + self.coeffs = coeffs + + +class const_cp(thermo): + """Constant specific heat.""" + + def __init__(self, t0=None, cp0=None, h0=None, s0=None, tmax=None, + tmin=None): + """ + :param t0: + Temperature parameter T0. Default: 298.15 K. + :param cp0: + Reference-state molar heat capacity (constant). Default: 0.0. + :param h0: + Reference-state molar enthalpy at temperature T0. Default: 0.0. + :param s0: + Reference-state molar entropy at temperature T0. Default: 0.0. + """ + self.model = 'constant-cp' + self.pref = None + self.t0 = t0 + self.h0 = h0 + self.s0 = s0 + self.cp0 = cp0 + + def get_yaml(self, out): + super().get_yaml(out) + if self.t0 is not None: + out['T0'] = applyUnits(self.t0) + if self.h0 is not None: + out['h0'] = applyUnits(self.h0) + if self.s0 is not None: + out['s0'] = applyUnits(self.s0) + if self.cp0 is not None: + out['cp0'] = applyUnits(self.cp0) + + +class gas_transport: + """ + Species-specific Transport coefficients for gas-phase transport models. + """ + def __init__(self, geom, diam, well_depth, dipole=0.0, polar=0.0, + rot_relax=0.0, acentric_factor=None, disp_coeff=0.0, + quad_polar=0.0): + """ + :param geom: + A string specifying the molecular geometry. One of ``atom``, + ``linear``, or ``nonlinear``. Required. + :param diam: + The Lennard-Jones collision diameter in Angstroms. Required. + :param well_depth: + The Lennard-Jones well depth in Kelvin. Required. + :param dipole: + The permanent dipole moment in Debye. Default: 0.0 + :param polar: + The polarizability in A^3. Default: 0.0 + :param rot_relax: + The rotational relaxation collision number at 298 K. Dimensionless. + Default: 0.0 + :param acentric_factor: + Pitzer's acentric factor. Dimensionless. + Default: 0.0 + :param disp_coeff: + The dispersion coefficient in A^5 + Default: 0.0 + :param quad_polar: + The quadrupole polarizability + Default: 0.0 + """ + self.geometry = geom + self.diameter = diam + self.well_depth = well_depth + self.dipole = dipole + self.polarizability = polar + self.rot_relax = rot_relax + self.acentric_factor = acentric_factor + self.disp_coeff = disp_coeff + self.quad_polar = quad_polar + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('model', 'gas'), + ('geometry', node.geometry), + ('diameter', node.diameter), + ('well-depth', node.well_depth)]) + if node.dipole: + out['dipole'] = node.dipole + if node.polarizability: + out['polarizability'] = node.polarizability + if node.rot_relax: + out['rotational-relaxation'] = node.rot_relax + if node.acentric_factor: + out['acentric-factor'] = node.acentric_factor + if node.disp_coeff: + out['dispersion-coefficient'] = node.disp_coeff + if node.quad_polar: + out['quadrupole-polarizability'] = node.quad_polar + return representer.represent_dict(out) + + +class Arrhenius: + def __init__(self, A=0.0, b=0.0, E=0.0, coverage=()): + """ + :param A: + The pre-exponential coefficient. Required input. If entered without + units, the units will be computed considering all factors that + affect the units. The resulting units string is written to the CTML + file individually for each reaction pre-exponential coefficient. + :param b: + The temperature exponent. Dimensionless. Default: 0.0. + :param E: + Activation energy. Default: 0.0. + :param coverage: + For a single coverage dependency, a list with four elements: the + species name followed by the three coverage parameters. For multiple + coverage dependencies, a list of lists containing the individual + sets of coverage parameters. Only used for surface and edge + reactions. + """ + + self.A = A + self.b = b + self.E = E + + if coverage: + if isinstance(coverage[0], str): + self.coverage = [coverage] + else: + self.coverage = coverage + for cov in self.coverage: + if len(cov) != 4: + raise InputError("Incorrect number of coverage parameters") + else: + self.coverage = None + + @classmethod + def to_yaml(cls, representer, node): + out = FlowMap([('A', applyUnits(node.A)), + ('b', applyUnits(node.b)), + ('Ea', applyUnits(node.E))]) + return representer.represent_dict(out) + + +class stick(Arrhenius): + """ + A rate expression for a surface reaction given as a sticking probability, + parameterized using a modified Arrhenius expression. + """ + def __init__(self, *args, **kwargs): + """ + :param motz_wise: + ``True`` if the Motz & Wise correction should be used, ``False`` if + not. If unspecified, use the mechanism default (set using the + functions `enable_motz_wise` or `disable_motz_wise`). + """ + self.motz_wise = kwargs.pop('motz_wise', None) + Arrhenius.__init__(self, *args, **kwargs) + + +class reaction: + """ + A homogeneous chemical reaction with pressure-independent rate coefficient + and mass-action kinetics. + """ + def __init__(self, equation, kf, id='', order='', options=()): + r""" + :param equation: + A string specifying the chemical equation. + :param kf: + The rate coefficient for the forward direction. If a sequence of + three numbers is given, these will be interpreted as [A, b, E] in + the modified Arrhenius function :math:`A T^b exp(-E/\hat{R}T)`. + :param id: + An optional identification string. + :param order: + Override the default reaction orders implied by the reactant + stoichiometric coefficients. Given as a string of key:value pairs, + e.g., ``"CH4:0.25 O2:1.5"``. + :param options: + Processing options, as described in + `Options `__. + May be one or more (as a list) of the following: ``'duplicate'``, + ``'negative_A'``,`` 'negative_orders'``, ``'nonreactant_orders'``. + """ + self.equation = equation + self.order = get_composition(order) + self.number = len(_reactions['reactions']) + 1 + self.id = id + self.options = [options] if isinstance(options, str) else options + self.kf = Arrhenius(*kf) if isinstance(kf, (list, tuple)) else kf + self.type = 'elementary' + _reactions['reactions'].append(self) + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap() + node.get_yaml(out) + return representer.represent_dict(out) + + def get_yaml(self, out): + out['equation'] = self.equation + out.yaml_add_eol_comment('Reaction {}'.format(self.number), 'equation') + if self.type not in ('elementary', 'edge', 'surface'): + out['type'] = self.type + + if self.id: + out['id'] = self.id + + if self.type in ('elementary', 'three-body', 'edge', 'surface'): + out['rate-constant'] = self.kf + + if 'duplicate' in self.options: + out['duplicate'] = True + if 'negative_A' in self.options: + out['negative-A'] = True + + if self.order: + out['orders'] = FlowMap(self.order.items()) + if 'negative_orders' in self.options: + out['negative-orders'] = True + if 'nonreactant_orders' in self.options: + out['nonreactant-orders'] = True + + +class three_body_reaction(reaction): + """ + A three-body reaction. + """ + def __init__(self, equation, kf, efficiencies='', id='', options=()): + """ + :param equation: + A string specifying the chemical equation. The reaction can be + written in either the association or dissociation directions, and + may be reversible or irreversible. + :param kf: + The rate coefficient for the forward direction. If a sequence of + three numbers is given, these will be interpreted as [A, b, E] in + the modified Arrhenius function. + :param efficiencies: + A string specifying the third-body collision efficiencies. + The efficiencies for unspecified species are set to 1.0. + :param id: + An optional identification string. + :param options: Processing options, as described in + `Options `__. + """ + super().__init__(equation, kf, id, '', options) + self.type = 'three-body' + self.efficiencies = get_composition(efficiencies) + + def get_yaml(self, out): + super().get_yaml(out) + if self.efficiencies: + out['efficiencies'] = FlowMap(self.efficiencies) + + +class falloff_base(reaction): + """ Base class for falloff_reaction and chemically_activated_reaction """ + def __init__(self, equation, klow, khigh, efficiencies, falloff, id, options): + super().__init__(equation, None, id, '', options) + self.k_low = Arrhenius(*klow) if isinstance(klow, (list, tuple)) else klow + self.k_high = Arrhenius(*khigh) if isinstance(khigh, (list, tuple)) else khigh + self.falloff = falloff + self.efficiencies = get_composition(efficiencies) + + def get_yaml(self, out): + super().get_yaml(out) + + out['low-P-rate-constant'] = self.k_low + out['high-P-rate-constant'] = self.k_high + + if self.falloff: + self.falloff.get_yaml(out) + + if self.efficiencies: + out['efficiencies'] = FlowMap(self.efficiencies) + + +class falloff_reaction(falloff_base): + """ A gas-phase falloff reaction. """ + def __init__(self, equation, kf0, kf, efficiencies='', falloff=None, id='', + options=()): + """ + :param equation: + A string specifying the chemical equation. + :param kf: + The rate coefficient for the forward direction in the high-pressure + limit. If a sequence of three numbers is given, these will be + interpreted as [A, b, E] in the modified Arrhenius function. + :param kf0: + The rate coefficient for the forward direction in the low-pressure + limit. If a sequence of three numbers is given, these will be + interpreted as [A, b, E] in the modified Arrhenius function. + :param efficiencies: + A string specifying the third-body collision efficiencies. The + efficiency for unspecified species is set to 1.0. + :param falloff: + An embedded entry specifying a falloff function. If omitted, a + unity falloff function (Lindemann form) will be used. + :param id: + An optional identification string. + :param options: + Processing options, as described in + `Options `__. + """ + super().__init__(equation, kf0, kf, efficiencies, falloff, id, options) + self.type = 'falloff' + + +class chemically_activated_reaction(falloff_base): + """ A gas-phase, chemically activated reaction. """ + + def __init__(self, equation, kLow, kHigh, + efficiencies='', falloff=None, id='', options=()): + """ + :param equation: + A string specifying the chemical equation. + :param kLow: + The rate coefficient for the forward direction in the low-pressure + limit. If a sequence of three numbers is given, these will be + interpreted as [A, b, E] in the modified Arrhenius function. + :param kHigh: + The rate coefficient for the forward direction in the high-pressure + limit. If a sequence of three numbers is given, these will be + interpreted as [A, b, E] in the modified Arrhenius function. + :param efficiencies: + A string specifying the third-body collision efficiencies. The + efficiency for unspecified species is set to 1.0. + :param falloff: + An embedded entry specifying a falloff function. If omitted, a + unity falloff function (Lindemann form) will be used. + :param id: + An optional identification string. + :param options: + Processing options, as described in + `Options `__. + """ + super().__init__(equation, kLow, kHigh, efficiencies, falloff, id, + options) + self.type = 'chemically-activated' + + +class pdep_arrhenius(reaction): + """ + Pressure-dependent rate calculated by interpolating between Arrhenius + expressions at different pressures. + """ + def __init__(self, equation, *args, **kwargs): + """ + :param equation: + A string specifying the chemical equation. + :param args: + Each additional argument is a sequence of four elements specifying + the pressure and the Arrhenius parameters at that pressure. + :param kwargs: + ``id``, ``order``, and ``options`` may be specified as keyword + arguments, with the same meanings as for class `reaction`. + """ + super().__init__(equation, None, **kwargs) + self.arrhenius = args + self.type = 'pressure-dependent-Arrhenius' + + def get_yaml(self, out): + super().get_yaml(out) + rates = [] + for p, A, b, Ea in self.arrhenius: + rates.append(FlowMap([('P', applyUnits(p)), + ('A', applyUnits(A)), + ('b', applyUnits(b)), + ('Ea', applyUnits(Ea))])) + out['rate-constants'] = rates + + +class chebyshev_reaction(reaction): + """ + Pressure-dependent rate calculated in terms of a bivariate Chebyshev + polynomial. + """ + def __init__(self, equation, Tmin=300.0, Tmax=2500.0, Pmin=(0.001, 'atm'), + Pmax=(100.0, 'atm'), coeffs=(), **kwargs): + """ + :param equation: + A string specifying the chemical equation. + :param Tmin: + The minimum temperature at which the rate expression is defined + :param Tmax: + the maximum temperature at which the rate expression is defined + :param Pmin: + The minimum pressure at which the rate expression is defined + :param Pmax: + The maximum pressure at which the rate expression is defined + :param coeffs: + A 2D array of the coefficients defining the rate expression. For a + polynomial with M points in temperature and N points in pressure, + this should be a list of M lists each with N elements. + :param kwargs: + ``id``, ``order``, and ``options`` may be specified as keyword + arguments, with the same meanings as for class `reaction`. + """ + super().__init__(equation, None, **kwargs) + self.type = 'Chebyshev' + self.Pmin = Pmin + self.Pmax = Pmax + self.Tmin = Tmin + self.Tmax = Tmax + self.coeffs = coeffs + + def get_yaml(self, out): + super().get_yaml(out) + out['temperature-range'] = FlowList([applyUnits(self.Tmin), + applyUnits(self.Tmax)]) + out['pressure-range'] = FlowList([applyUnits(self.Pmin), + applyUnits(self.Pmax)]) + out['data'] = [FlowList(line) for line in self.coeffs] + + +class surface_reaction(reaction): + """ + A heterogeneous chemical reaction with pressure-independent rate + coefficient and mass-action kinetics. + """ + def __init__(self, equation, kf, id='', order='', beta=None, options=(), + rate_coeff_type=''): + """ + :param equation: + A string specifying the chemical equation. + :param kf: + The rate coefficient for the forward direction. If a sequence of + three numbers is given, these will be interpreted as [A, b, E] in + the modified Arrhenius function. + :param id: + An optional identification string. + :param beta: + Charge transfer coefficient: A number between 0 and 1 which, for a + charge transfer reaction, determines how much of the electric + potential difference between two phases is applied to the + activation energy of the fwd reaction. The remainder is applied to + the reverse reaction. + :param options: + Processing options, as described in + `Options `__. + """ + super().__init__(equation, kf, id, order, options) + self.type = 'surface' + self.sticking = isinstance(kf, stick) + self.beta = beta + self.rate_coeff_type = rate_coeff_type + + def get_yaml(self, out): + super().get_yaml(out) + if self.sticking: + del out['rate-constant'] + out.insert(1, 'sticking-coefficient', self.kf) + if self.kf.motz_wise is not None: + out['Motz-Wise'] = self.kf.motz_wise + if self.rate_coeff_type == 'exchangecurrentdensity': + out['exchange-current-density-formulation'] = True + + if self.kf.coverage is not None: + cov = {c[0]: FlowMap([('a', c[1]), ('m', c[2]), ('E', c[3])]) + for c in self.kf.coverage} + out['coverage-dependencies'] = cov + if self.beta is not None: + out['beta'] = self.beta + + +class edge_reaction(surface_reaction): + def __init__(self, equation, kf, id='', order='', beta=None, options=(), + rate_coeff_type=''): + super().__init__(equation, kf, id, order, beta, options, rate_coeff_type) + self.type = 'edge' + + +class state: + """ + An embedded entry that specifies the thermodynamic state of a phase + or interface. + """ + def __init__(self, temperature=None, pressure=None, mole_fractions=None, + mass_fractions=None, density=None, coverages=None, + solute_molalities=None): + """ + :param temperature: + The temperature. + :param pressure: + The pressure. + :param mole_fractions: + A string specifying the species mole fractions. Unspecified species + are set to zero. + :param mass_fractions: + A string specifying the species mass fractions. Unspecified species + are set to zero. + :param density: + The density. Cannot be specified if the phase is incompressible. + :param coverages: + A string specifying the species coverages. Unspecified species are + set to zero. Can only be specified for interfaces. + :param solute_molalities: + A string specifying the solute molalities. Unspecified molalities + are set to zero. Only applies to molality-based thermodynamic + models. + """ + self.t = temperature + self.rho = density + self.p = pressure + self.X = mole_fractions + self.Y = mass_fractions + self.coverages = coverages + self.molalities = solute_molalities + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap() + if node.t is not None: + out['T'] = applyUnits(node.t) + if node.p is not None: + out['P'] = applyUnits(node.p) + if node.rho is not None: + out['density'] = applyUnits(node.rho) + if node.X is not None: + out['X'] = FlowMap(get_composition(node.X).items()) + if node.Y is not None: + out['Y'] = FlowMap(get_composition(node.Y).items()) + if node.coverages is not None: + out['coverages'] = FlowMap(get_composition(node.coverages).items()) + if node.molalities is not None: + out['molalities'] = FlowMap(get_composition(node.molalities).items()) + return representer.represent_dict(out) + + +class phase: + """Base class for phases of matter.""" + + def __init__(self, name='', elements='', species='', note='', + reactions='none', initial_state=None, options=()): + """ + :param name: + A string to identify the phase. Must be unique among the phase + names within the file. + :param elements: + The elements. A string of element symbols. + :param species: + The species. A string or sequence of strings in the format + described in `Defining the Species + `__. + :param note: + A user-defined comment. Not evaluated by Cantera itself. + :param reactions: + The homogeneous reactions. If omitted, no reactions will be + included. A string or sequence of strings in the format described + in `Declaring the Reactions + `__. + This field is not allowed for ``stoichiometric_solid`` and + ``stoichiometric_liquid`` entries. + :param initial_state: + Initial thermodynamic state, specified with an embedded state entry. + :param options: + Special processing options. Optional. + """ + + self.name = name + self.elements = elements + self.species = [] + self.reactions = [] + self.kinetics = None + self.transport = None + self.comment = note + self.options = [options] if isinstance(options, str) else options + + #-------------------------------- + # process species + #-------------------------------- + + # if a single string is entered, make it a list + if isinstance(species, str): + species = [species] + + # for each species string, check whether or not the species + # are imported or defined locally. If imported, the string + # contains a colon (:) + for sp in species: + foundColon = False + allLocal = True + for token in sp.split(): + if ':' in sp: + foundColon = True + if token not in _speciesnames: + allLocal = False + + if foundColon and not allLocal: + icolon = sp.find(':') + datasrc = sp[:icolon].strip() + spnames = sp[icolon+1:].strip() + if spnames != 'all': + spnames = FlowList(spnames.split()) + self.species.append((datasrc + '.yaml/species', spnames)) + + else: + spnames = sp + self.species.append(('species', FlowList(spnames.split()))) + + if isinstance(reactions, str): + reactions = [reactions] + + # for each reaction string, check whether or not the reactions + # are imported or defined locally. If imported, the string + # contains a colon (:) + for r in reactions: + icolon = r.find(':') + if icolon > 0: + datasrc = r[:icolon].strip() + '.yaml/reactions' + rnum = r[icolon+1:].strip() + else: + datasrc = 'reactions' + rnum = r.strip() + if rnum == 'all' and 'skip_undeclared_species' in self.options: + rnum = 'declared-species' + if rnum != 'none': + self.reactions.append([datasrc, rnum]) + if rnum in ('all', 'declared-species', 'none'): + continue + if '*' in rnum: + if datasrc != 'reactions': + _printerr("WARNING: Reaction id-pattern matching from remote" + " files not supported ({}: {})".format(datasrc, rnum)) + else: + _printerr("WARNING: Reaction specification" + " '{}' not supported".format(rnum)) + + self.initial_state = initial_state + + # add this phase to the global phase list + _phases.append(self) + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap() + node.get_yaml(out) + return representer.represent_dict(out) + + def get_yaml(self, out): + out['name'] = self.name + out['thermo'] = self.thermo_model + if self.elements: + out['elements'] = FlowList(self.elements.split()) + + if len(self.species) == 1 and self.species[0][0] == 'species': + # all local species + out['species'] = self.species[0][1] + else: + out['species'] = [BlockMap([(sp[0], sp[1])]) for sp in self.species] + + if 'skip_undeclared_elements' in self.options: + out['skip-undeclared-elements'] = True + + if 'skip_undeclared_third_bodies' in self.options: + out['skip-undeclared-third-bodies'] = True + + # Convert reaction pattern matching to use of multiple reaction sections + for i in range(len(self.reactions)): + spec = self.reactions[i][1] + name = self.name + '-reactions' + if '*' in spec and name not in _reactions: + pattern = re.compile(spec.replace('*', '.*')) + misses = [] + hits = [] + for reaction in _reactions['reactions']: + if pattern.match(reaction.id): + hits.append(reaction) + else: + misses.append(reaction) + _reactions[name] = hits + _reactions['reactions'] = misses + self.reactions[i] = [name, 'all'] + + if self.kinetics and self.reactions: + out['kinetics'] = _newNames[self.kinetics] + if len(self.reactions) == 1 and self.reactions[0][0] == 'reactions': + out['reactions'] = self.reactions[0][1] + elif all(r[1] == 'all' for r in self.reactions): + out['reactions'] = FlowList(r[0] for r in self.reactions) + else: + out['reactions'] = [BlockMap([(r[0], r[1])]) for r in self.reactions] + + if self.transport: + out['transport'] = _newNames[self.transport] + + if self.comment: + out['note'] = self.comment + + if self.initial_state: + out['state'] = self.initial_state + + +class ideal_gas(phase): + """An ideal gas mixture.""" + def __init__(self, name='', elements='', species='', note='', + reactions='none', kinetics='GasKinetics', transport=None, + initial_state=None, options=()): + """ + The parameters correspond to those of :class:`phase`, with the + following modifications: + + :param kinetics: + The kinetics model. Usually this field is omitted, in which case + kinetics model GasKinetics, appropriate for reactions in ideal gas + mixtures, is used. + :param transport: + The transport property model. One of the strings ``'none'``, + ``'multi'``, or ``'mix'``. Default: ``'none'``. + """ + + phase.__init__(self, name, elements, species, note, reactions, + initial_state, options) + self.kinetics = kinetics + self.transport = transport + self.thermo_model = 'ideal-gas' + + +class stoichiometric_solid(phase): + """ + A solid compound or pure element. Stoichiometric solid phases contain + exactly one species, which always has unit activity. The solid is assumed + to have constant density. Therefore the rates of reactions involving these + phases do not contain any concentration terms for the (one) species in the + phase, since the concentration is always the same.""" + def __init__(self, name='', elements='', species='', note='', density=None, + transport='None', initial_state=None, options=()): + """ + See :class:`phase` for descriptions of the parameters. + """ + + phase.__init__(self, name, elements, species, note, 'none', + initial_state, options) + self.thermo_model = 'fixed-stoichiometry' + self.density = density + if self.density is None: + raise InputError('density must be specified.') + self.transport = None if transport == 'None' else transport + + def get_yaml(self, out): + super().get_yaml(out) + for section, names in self.species: + if section != 'species': + out['density'] = applyUnits(self.density) + else: + species = [S for S in _species if S.name == names[0]][0] + species.density = self.density + + +class stoichiometric_liquid(stoichiometric_solid): + """ + An incompressible stoichiometric liquid. Currently, there is no + distinction between stoichiometric liquids and solids. + """ + + +class metal(phase): + """A metal.""" + def __init__(self, name='', elements='', species='', note='', density=-1.0, + transport='None', initial_state=None, options=()): + + phase.__init__(self, name, elements, species, note, 'none', + initial_state, options) + self.thermo_model = 'electron-cloud' + self.density = density + + def get_yaml(self, out): + super().get_yaml(out) + out['density'] = applyUnits(self.density) + + +class incompressible_solid(phase): + """An incompressible solid.""" + def __init__(self, name='', elements='', species='', note='', density=None, + transport='None', initial_state=None, options=()): + + phase.__init__(self, name, elements, species, note, 'none', + initial_state, options) + self.thermo_model = 'constant-density' + self.density = density + if self.density is None: + raise InputError('density must be specified.') + + def get_yaml(self, out): + super().get_yaml(out) + out['density'] = applyUnits(self.density) + + +class liquid_vapor(phase): + """ + A fluid with a complete liquid/vapor equation of state. This entry type + selects one of a set of predefined fluids with built-in liquid/vapor + equations of state. The substance_flag parameter selects the fluid. See + liquidvapor.cti and liquidvapor.py for the usage of this entry type. + """ + pure_fluids = { + 0: 'water', + 1: 'nitrogen', + 2: 'methane', + 3: 'hydrogen', + 4: 'oxygen', + 5: 'HFC-134a', + 7: 'carbon-dioxide', + 8: 'heptane' + } + + def __init__(self, name='', elements='', species='', note='', + substance_flag=0, initial_state=None, options=()): + + phase.__init__(self, name, elements, species, note, 'none', + initial_state, options) + self.thermo_model = 'pure-fluid' + self.substance_flag = substance_flag + + def get_yaml(self, out): + super().get_yaml(out) + if self.substance_flag in self.pure_fluids: + out['pure-fluid-name'] = self.pure_fluids[self.substance_flag] + else: + raise InputError('liquid_vapor: unrecognized value "{}" for ' + '"substance_flag"', self.substance_flag) + + +class pureFluidParameters: + def __init__(self, species=None, a_coeff=(), b_coeff=0): + self.species = species + self.a_coeff = a_coeff + self.b_coeff = b_coeff + + +class crossFluidParameters: + def __init__(self, species=None, a_coeff=(), b_coeff=()): + self.species1, self.species2 = species.split(' ') + self.a_coeff = a_coeff + self.b_coeff = b_coeff + + +class RedlichKwongMFTP(phase): + """ + A multi-component fluid model for non-ideal gas fluids. + """ + + def __init__(self, name='', elements='', species='', note='', + reactions='none', kinetics='GasKinetics', initial_state=None, + activity_coefficients=None, transport='None', options=()): + + phase.__init__(self,name, elements, species, note, reactions, + initial_state,options) + self.thermo_model = 'Redlich-Kwong' + self.kinetics = kinetics + self.transport = None if transport == 'None' else transport + self.activity_coefficients = activity_coefficients + + def get_yaml(self, out): + super().get_yaml(out) + for section, names in self.species: + if section != 'species': + _printerr("WARNING: Converting Redlich-Kwong species from" + " different input files ({}) is not supported.".format(section)) + + spdict = {sp.name: sp for sp in _species} + for params in self.activity_coefficients: + if isinstance(params, pureFluidParameters): + sp = spdict[params.species] + sp.rk_pure = {'a': params.a_coeff, 'b': params.b_coeff} + elif isinstance(params, crossFluidParameters): + sp1 = spdict[params.species1] + sp1.rk_binary[params.species2] = params.a_coeff + sp2 = spdict[params.species2] + sp2.rk_binary[params.species1] = params.a_coeff + + +class constantIncompressible: + """Constant molar volume.""" + def __init__(self, molarVolume=0.0): + """ + :param molarVolume: + Reference-state molar volume. Default: 0.0. + """ + self.molar_volume = molarVolume + + +class IdealSolidSolution(phase): + """An IdealSolidSolution phase.""" + def __init__(self, name='', elements='', species='', note='', + transport='None', initial_state=None, + standard_concentration=None, options=()): + phase.__init__(self, name, elements, species, note, 'none', + initial_state, options) + self.thermo_model = 'ideal-condensed' + self.standard_concentration = standard_concentration + if self.standard_concentration is None: + raise InputError('In phase {}: standard_concentration must be specified.', name) + self.transport = None if transport == 'None' else transport + + def get_yaml(self, out): + super().get_yaml(out) + out['standard-concentration-basis'] = _newNames[self.standard_concentration] + + +class table: + """User provided thermo table for BinarySolutionTabulatedThermo""" + def __init__(self, moleFraction=([],''), enthalpy=([],''), entropy=([],'')): + """ + :param moleFraction: + The mole fraction of the tabulated species. Required parameter. + :param enthalpy: + The enthalpy of the tabulated species. Required parameter. + :param entropy: + The entropy of the tabulated species. Required parameter. + """ + self.x = moleFraction + self.h = enthalpy + self.s = entropy + + +class BinarySolutionTabulatedThermo(IdealSolidSolution): + """A BinarySolutionTabulatedThermo phase.""" + def __init__(self, name='', elements='', species='', note='', + transport='None', initial_state=None, + standard_concentration=None, tabulated_species=None, + tabulated_thermo=None, options=()): + """ + The parameters correspond to those of :class:`phase`, with the + following modifications: + + :param standard_concentration: + Basis for the standard concentration. One of ``unity``, + ``molar_volume``, or ``solvent_volume``. + :param tabulated_species: + The name of the species for to which the ``tabulated_thermo`` is + added. + :param tabulated_thermo: + An instance of class `table` providing the excess enthalpy + and entropy to be added to the ``tabulated_species``. + + """ + super().__init__(name, elements, species, note, transport, + initial_state, standard_concentration, options) + self.thermo_model = 'binary-solution-tabulated' + self.tabulated_species = tabulated_species + self.tabulated_thermo = tabulated_thermo + if tabulated_species is None: + raise InputError('In phase {}: tabulated_species must be specified.', name) + if tabulated_thermo is None: + raise InputError('In phase {}: Thermo data must be provided for the tabulated_species.', name) + + def get_yaml(self, out): + super().get_yaml(out) + out['tabulated-species'] = self.tabulated_species + energy_units, quantity_units = self.tabulated_thermo.h[1].split('/') + tabThermo = BlockMap() + if energy_units != _uenergy or quantity_units != _umol: + tabThermo['units'] = FlowMap([('energy', energy_units), + ('quantity', quantity_units)]) + tabThermo['mole-fractions'] = FlowList(self.tabulated_thermo.x[0]) + tabThermo['enthalpy'] = FlowList(self.tabulated_thermo.h[0]) + tabThermo['entropy'] = FlowList(self.tabulated_thermo.s[0]) + out['tabulated-thermo'] = tabThermo + +class lattice(phase): + def __init__(self, name='', elements='', species='', note='', + reactions='none', transport='None', initial_state=None, + options=(), site_density=None): + phase.__init__(self, name, elements, species, note, 'none', + initial_state, options) + self.thermo_model = 'lattice' + self.site_density = site_density + + if name == '': + raise CTI_Error('sublattice name must be specified') + if species == '': + raise CTI_Error('sublattice species must be specified') + if site_density is None: + raise CTI_Error('sublattice '+name + +' site density must be specified') + + def get_yaml(self, out): + super().get_yaml(out) + out['site-density'] = applyUnits(self.site_density) + +class ideal_interface(phase): + """A chemically-reacting ideal surface solution of multiple species.""" + def __init__(self, name='', elements='', species='', note='', + reactions='none', site_density=0.0, phases=(), + kinetics='Interface', transport='None', initial_state=None, + options=()): + """ + The parameters correspond to those of :class:`phase`, with the + following modifications: + + :param reactions: + The heterogeneous reactions at this interface. If omitted, no + reactions will be included. A string or sequence of strings in the + format described in `Declaring the Reactions + `__. + :param site_density: + The number of adsorption sites per unit area. + :param phases: + A string listing the bulk phases that participate in reactions + at this interface. + """ + phase.__init__(self, name, elements, species, note, reactions, + initial_state, options) + self.thermo_model = 'ideal-surface' + self.kinetics = kinetics + self.transport = None if transport == 'None' else transport + self.site_density = site_density + + def get_yaml(self, out): + super().get_yaml(out) + out['site-density'] = applyUnits(self.site_density) + if _motz_wise is not None: + out['Motz-Wise'] = _motz_wise + + +class edge(ideal_interface): + """A 1D boundary between two surface phases.""" + def __init__(self, name='', elements='', species='', note='', + reactions='none', site_density=0.0, phases=(), kinetics='Edge', + transport='None', initial_state=None, options=()): + + ideal_interface.__init__(self, name, elements, species, note, reactions, + site_density, phases, kinetics, transport, initial_state, options) + self.thermo_model = 'edge' + + +# Falloff parameterizations + +class Troe: + """The Troe falloff function.""" + def __init__(self, A=0.0, T3=0.0, T1=0.0, T2=None): + """ + Parameters: *A*, *T3*, *T1*, *T2*. These must be entered as pure + numbers with no attached dimensions. + """ + self.A = A + self.T3 = T3 + self.T1 = T1 + self.T2 = T2 + + def get_yaml(self, out): + troe = FlowMap([('A', self.A), ('T3', self.T3), ('T1', self.T1)]) + if self.T2 is not None: + troe['T2'] = self.T2 + out['Troe'] = troe + + +class SRI: + """ The SRI falloff function.""" + def __init__(self, A=0.0, B=0.0, C=0.0, D=None, E=None): + """ + Parameters: *A*, *B*, *C*, *D*, *E*. These must be entered as + pure numbers without attached dimensions. + """ + self.A = A + self.B = B + self.C = C + self.D = D + self.E = E + + def get_yaml(self, out): + sri = FlowMap([('A', self.A), ('B', self.B), ('C', self.C)]) + if self.D is not None: + sri['D'] = self.D + if self.E is not None: + sri['E'] = self.E + out['SRI'] = sri + + +class Lindemann: + """The Lindemann falloff function.""" + def get_yaml(self, out): + pass + + +def convert(filename=None, output_name=None, text=None): + # Reset global state, in case cti2yaml is being used as a module and convert + # is being called multiple times. + units('m', 'kmol', 'kg', 's', 'J/kmol', 'J', 'Pa') + standard_pressure(OneAtm) + global _motz_wise + _motz_wise = None + _elements.clear() + _species.clear() + _speciesnames.clear() + _phases.clear() + _reactions.clear() + _reactions['reactions'] = [] + + if filename is None and text is None: + raise ValueError("One of filename or text must be specified") + elif filename is not None and text is not None: + raise ValueError("Only one of filename or text should be specified") + + if filename is not None: + filename = pathlib.Path(filename).expanduser() + base = filename.name + root = filename.stem + dataset(root) + + if output_name is None and _name != 'noname': + output_name = pathlib.Path(_name + '.yaml') + else: + output_name = pathlib.Path(output_name) + + try: + if filename is not None: + with filename.open('r', encoding='latin-1') as f: + code = compile(f.read(), str(filename), 'exec') + else: + code = compile(text, '', 'exec') + exec(code) + except SyntaxError as err: + # Show more context than the default SyntaxError message + # to help see problems in multi-line statements + if filename: + text = pathlib.Path(filename).read_text() + text = text.split('\n') + _printerr('{} in "{}" on line {}:\n'.format( + err.__class__.__name__, err.filename, err.lineno)) + _printerr('| Line |') + for i in range(max(err.lineno-6, 0), + min(err.lineno+3, len(text))): + _printerr('| {: 5d} |'.format(i+1), text[i].rstrip()) + if i == err.lineno-1: + _printerr(' '* (err.offset+9) + '^') + _printerr() + sys.exit(3) + except Exception as err: + import traceback + + if filename: + text = pathlib.Path(filename).read_text() + else: + filename = '' + text = text.split('\n') + tb = traceback.extract_tb(sys.exc_info()[2]) + lineno = tb[-1][1] + if tb[-1][0] == filename: + # Error in input file + _printerr('{} on line {} of {}:'.format( + err.__class__.__name__, lineno, filename)) + _printerr(err) + _printerr('\n| Line |') + + for i in range(max(lineno-6, 0), + min(lineno+3, len(text))): + if i == lineno-1: + _printerr('> {: 4d} >'.format(i+1), text[i].rstrip()) + else: + _printerr('| {: 4d} |'.format(i+1), text[i].rstrip()) + else: + # Error in cti2yaml or elsewhere + traceback.print_exc() + + sys.exit(4) + + # write the YAML file + emitter = yaml.YAML() + emitter.width = 70 + + for name, cls in globals().items(): + if hasattr(cls, 'to_yaml'): + emitter.register_class(cls) + + with output_name.open('w') as dest: + # information regarding conversion + metadata = BlockMap([ + ('generator', 'cti2yaml'), + ('cantera-version', '2.5.0a4'), + ('date', formatdate(localtime=True)), + ]) + if filename is not None: + metadata['input-files'] = FlowList([base]) + emitter.dump(metadata, dest) + + out_units = FlowMap([]) + if _umass != 'kg': + out_units['mass'] = _umass + if _ulen != 'm': + out_units['length'] = _ulen + if _utime != 's': + out_units['time'] = _utime + if _upres != 'Pa': + out_units['pressure'] = _upres + if _uenergy != 'J': + out_units['energy'] = _uenergy + if _umol != 'kmol': + out_units['quantity'] = _umol + if _ue != 'J/kmol': + out_units['activation-energy'] = _ue + + if out_units: + units_map = BlockMap([('units', out_units)]) + units_map.yaml_set_comment_before_after_key('units', before='\n') + emitter.dump(units_map, dest) + + if _elements: + elements_map = BlockMap([('elements', _elements)]) + elements_map.yaml_set_comment_before_after_key('elements', before='\n') + emitter.dump(elements_map, dest) + + if _phases: + phases_map = BlockMap([('phases', _phases)]) + phases_map.yaml_set_comment_before_after_key('phases', before='\n') + emitter.dump(phases_map, dest) + + if _species: + species_map = BlockMap([('species', _species)]) + species_map.yaml_set_comment_before_after_key('species', before='\n') + emitter.dump(species_map, dest) + + for name, reactions in _reactions.items(): + if reactions: + reactions_map = BlockMap([(name, reactions)]) + reactions_map.yaml_set_comment_before_after_key(name, before='\n') + emitter.dump(reactions_map, dest) + + +def main(): + """Parse command line arguments and pass them to `convert`.""" + parser = argparse.ArgumentParser( + description="Convert legacy CTI input files to YAML format", + epilog=("The 'output' argument is optional. If it is not given, an output " + "file with the same name as the input file is used, with the extension " + "changed to '.yaml'.") + ) + parser.add_argument("input", help="The input CTI filename. Must be specified.") + parser.add_argument("output", nargs="?", help="The output YAML filename. Optional.") + if len(sys.argv) not in [2, 3]: + if len(sys.argv) > 3: + print( + "cti2yaml.py: error: unrecognized arguments:", + ' '.join(sys.argv[3:]), + file=sys.stderr, + ) + parser.print_help(sys.stderr) + sys.exit(1) + args = parser.parse_args() + input_file = pathlib.Path(args.input) + if args.output is None: + output_file = input_file.with_suffix(".yaml") + else: + output_file = pathlib.Path(args.output) + + convert(input_file, output_file) + + +if __name__ == "__main__": + main() \ No newline at end of file diff --git a/Development/Random Testing/Yaml/default_config.yaml b/Development/Random Testing/Yaml/default_config.yaml new file mode 100644 index 0000000..c38ffef --- /dev/null +++ b/Development/Random Testing/Yaml/default_config.yaml @@ -0,0 +1,51 @@ +Directory Settings: + directory file: '' + load full series: false + +Experiment Settings: + temperature units: {zone 1: K, zone 2: K, zone 5: K} + pressure units: {zone 1: Torr, zone 2: Torr, zone 5: atm} + velocity units: m/s + +Reactor Settings: + reactor: Incident Shock Reactor + solve energy: true + frozen composition: false + simulation end time: + value: 12.0 + units: us + ODE solver: BDF + simulation interpolation factor: 1 + ODE tolerance: + relative: 1.0e-06 + absolute: 1.0e-08 + +Optimization Settings: + time uncertainty: 0.0 + loss function alpha: -2.0 + loss function c: 1.0 + multiprocessing: true + enabled: + global: true + local: true + algorithm: + global: DIRECT + local: Subplex + initial step: + global: 0.01 + local: 0.01 + relative tolerance x: + global: 1.0e-04 + local: 1.0e-04 + relative tolerance fcn: + global: 5.0e-04 + local: 1.0e-03 + weight function: + max: 100 + min: [0, 0] + time location: [0.5, 3.7] + inverse growth rate: [0, 0.3] + +Plot Settings: + x-scale: linear + y-scale: abslog diff --git a/Development/Random Testing/cross_correlation_testing/tShiftTest.py b/Development/Random Testing/cross_correlation_testing/tShiftTest.py new file mode 100644 index 0000000..76e7aaf --- /dev/null +++ b/Development/Random Testing/cross_correlation_testing/tShiftTest.py @@ -0,0 +1,101 @@ +import numpy as np +import matplotlib.pyplot as plt +from scipy.interpolate import interp1d +from scipy.signal import correlate, fftconvolve, wiener, hilbert +from scipy.ndimage import median_filter +from timeit import default_timer as timer + +def calc_t_interp(t_sim, t_exp): + t_bounds = [np.max([t_sim[0], t_exp[0]])] # Largest initial time in SIM and Exp + t_bounds.append(np.min([t_sim[-1], t_exp[-1]])) # Smallest final time in SIM and Exp + # Creates interpolated time vector + exp_bounds = np.where(np.logical_and((t_exp >= t_bounds[0]),(t_exp <= t_bounds[1]))) + t_interp = t_exp[exp_bounds] + + return t_interp, exp_bounds + +def parabolic(f, x): + """Quadratic interpolation for estimating the true position of an + inter-sample maximum when nearby samples are known. + f is a vector and x is an index for that vector. + Returns (vx, vy), the coordinates of the vertex of a parabola that goes + through point x and its two neighbors. + Example: + Defining a vector f with a local maximum at index 3 (= 6), find local + maximum if points 2, 3, and 4 actually defined a parabola. + In [3]: f = [2, 3, 1, 6, 4, 2, 3, 1] + In [4]: parabolic(f, argmax(f)) + Out[4]: (3.2142857142857144, 6.1607142857142856) + """ + xv = 1/2. * (f[x-1] - f[x+1]) / (f[x-1] - 2 * f[x] + f[x+1]) + x + yv = f[x] - 1/4. * (f[x-1] - f[x+1]) * (xv - x) + return (xv, yv) + +t_offset = 0.0 +t_exp = [0.030146, 0.050146, 0.070146, 0.090146, 0.110146, 0.130146, 0.150146, 0.170146, 0.190146, 0.210146, 0.230146, 0.250146, 0.270146, 0.290146, 0.310146, 0.330146, 0.350146, 0.370146, 0.390146, 0.410146, 0.430146, 0.450146, 0.470146, 0.490146, 0.510146, 0.530146, 0.550146, 0.570146, 0.590146, 0.610146, 0.630146, 0.650146, 0.670146, 0.690146, 0.710146, 0.730146, 0.750146, 0.770146, 0.790146, 0.810146, 0.830146, 0.850146, 0.870146, 0.890146, 0.910146, 0.930146, 0.950146, 0.970146, 0.990146, 1.010146, 1.030146, 1.050146, 1.070146, 1.090146, 1.110146, 1.130146, 1.150146, 1.170146, 1.190146, 1.210146, 1.230146, 1.250146, 1.270146, 1.290146, 1.310146, 1.330146, 1.350146, 1.370146, 1.390146, 1.410146, 1.430146, 1.450146, 1.470146, 1.490146, 1.510146, 1.530146, 1.550146, 1.570146, 1.590146, 1.610146, 1.630146, 1.650146, 1.670146, 1.690146, 1.710146, 1.730146, 1.750146, 1.770146, 1.790146, 1.810146, 1.830146, 1.850146, 1.870146, 1.890146, 1.910146, 1.930146, 1.950146, 1.970146, 1.990146, 2.010146, 2.030146, 2.050146, 2.070146, 2.090146, 2.110146, 2.130146, 2.150146, 2.170146, 2.190146, 2.210146, 2.230146, 2.250146, 2.270146, 2.290146, 2.310146, 2.330146, 2.350146, 2.370146, 2.390146, 2.410146, 2.430146, 2.450146, 2.470146, 2.490146, 2.510146, 2.530146, 2.550146, 2.570146, 2.590146, 2.610146, 2.630146, 2.650146, 2.670146, 2.690146, 2.710146, 2.730146, 2.750146, 2.770146, 2.790146, 2.810146, 2.830146, 2.850146, 2.870146, 2.890146, 2.910146, 2.930146, 2.950146, 2.970146, 2.990146, 3.010146, 3.030146, 3.050146, 3.070146, 3.090146, 3.110146, 3.130146, 3.150146, 3.170146, 3.190146, 3.210146, 3.230146, 3.250146, 3.270146, 3.290146, 3.310146, 3.330146, 3.350146, 3.370146, 3.390146, 3.410146, 3.430146, 3.450146, 3.470146, 3.490146, 3.510146, 3.530146, 3.550146, 3.570146, 3.590146, 3.610146, 3.630146, 3.650146, 3.670146, 3.690146, 3.710146, 3.730146, 3.750146, 3.770146, 3.790146, 3.810146, 3.830146, 3.850146, 3.870146, 3.890146, 3.910146, 3.930146, 3.950146, 3.970146, 3.990146, 4.010146, 4.030146, 4.050146, 4.070146, 4.090146, 4.110146, 4.130146, 4.150146, 4.170146, 4.190146, 4.210146, 4.230146, 4.250146, 4.270146, 4.290146, 4.310146, 4.330146, 4.350146, 4.370146, 4.390146, 4.410146, 4.430146, 4.450146, 4.470146, 4.490146, 4.510146, 4.530146, 4.550146, 4.570146, 4.590146, 4.610146, 4.630146, 4.650146, 4.670146, 4.690146, 4.710146, 4.730146, 4.750146, 4.770146, 4.790146, 4.810146, 4.830146, 4.850146, 4.870146, 4.890146, 4.910146, 4.930146, 4.950146, 4.970146, 4.990146, 5.010146, 5.030146, 5.050146, 5.070146, 5.090146, 5.110146, 5.130146, 5.150146, 5.170146, 5.190146, 5.210146, 5.230146, 5.250146, 5.270146, 5.290146, 5.310146, 5.330146, 5.350146, 5.370146, 5.390146, 5.410146, 5.430146, 5.450146, 5.470146, 5.490146, 5.510146, 5.530146, 5.550146, 5.570146, 5.590146, 5.610146, 5.630146, 5.650146, 5.670146, 5.690146, 5.710146, 5.730146, 5.750146, 5.770146, 5.790146, 5.810146, 5.830146, 5.850146, 5.870146, 5.890146, 5.910146, 5.930146, 5.950146, 5.970146, 5.990146, 6.010146, 6.030146, 6.050146, 6.070146, 6.090146, 6.110146, 6.130146, 6.150146, 6.170146, 6.190146, 6.210146, 6.230146, 6.250146, 6.270146, 6.290146, 6.310146, 6.330146, 6.350146, 6.370146, 6.390146, 6.410146, 6.430146, 6.450146, 6.470146, 6.490146, 6.510146, 6.530146, 6.550146, 6.570146, 6.590146, 6.610146, 6.630146, 6.650146, 6.670146, 6.690146, 6.710146, 6.730146, 6.750146, 6.770146, 6.790146, 6.810146, 6.830146, 6.850146, 6.870146, 6.890146, 6.910146, 6.930146, 6.950146, 6.970146, 6.990146, 7.010146, 7.030146, 7.050146, 7.070146, 7.090146, 7.110146, 7.130146, 7.150146, 7.170146, 7.190146, 7.210146, 7.230146, 7.250146, 7.270146, 7.290146, 7.310146, 7.330146, 7.350146, 7.370146, 7.390146, 7.410146, 7.430146, 7.450146, 7.470146, 7.490146, 7.510146, 7.530146, 7.550146, 7.570146, 7.590146, 7.610146, 7.630146, 7.650146, 7.670146, 7.690146, 7.710146, 7.730146, 7.750146, 7.770146, 7.790146, 7.810146, 7.830146, 7.850146, 7.870146, 7.890146, 7.910146, 7.930146, 7.950146, 7.970146, 7.990146, 8.010146, 8.030146, 8.050146, 8.070146, 8.090146, 8.110146, 8.130146, 8.150146, 8.170146, 8.190146, 8.210146, 8.230146, 8.250146, 8.270146, 8.290146, 8.310146, 8.330146, 8.350146, 8.370146, 8.390146, 8.410146, 8.430146, 8.450146, 8.470146, 8.490146, 8.510146, 8.530146, 8.550146, 8.570146, 8.590146, 8.610146, 8.630146, 8.650146, 8.670146, 8.690146, 8.710146, 8.730146, 8.750146, 8.770146, 8.790146, 8.810146, 8.830146, 8.850146, 8.870146, 8.890146, 8.910146, 8.930146, 8.950146, 8.970146, 8.990146, 9.010146, 9.030146, 9.050146, 9.070146, 9.090146, 9.110146, 9.130146, 9.150146, 9.170146, 9.190146, 9.210146, 9.230146, 9.250146, 9.270146, 9.290146, 9.310146, 9.330146, 9.350146, 9.370146, 9.390146, 9.410146, 9.430146, 9.450146, 9.470146, 9.490146, 9.510146, 9.530146, 9.550146, 9.570146, 9.590146, 9.610146, 9.630146, 9.650146, 9.670146, 9.690146, 9.710146, 9.730146, 9.750146, 9.770146, 9.790146, 9.810146, 9.830146, 9.850146, 9.870146, 9.890146, 9.910146, 9.930146, 9.950146, 9.970146, 9.990146, 10.01015, 10.03015, 10.05015, 10.07015, 10.09015, 10.11015, 10.13015, 10.15015, 10.17015, 10.19015, 10.21015, 10.23015, 10.25015, 10.27015, 10.29015, 10.31015, 10.33015, 10.35015, 10.37015, 10.39015, 10.41015, 10.43015, 10.45015, 10.47015, 10.49015, 10.51015, 10.53015, 10.55015, 10.57015, 10.59015, 10.61015, 10.63015, 10.65015, 10.67015, 10.69015, 10.71015, 10.73015, 10.75015, 10.77015, 10.79015, 10.81015, 10.83015, 10.85015, 10.87015, 10.89015, 10.91015, 10.93015, 10.95015, 10.97015, 10.99015, 11.01015, 11.03015, 11.05015, 11.07015, 11.09015, 11.11015, 11.13015, 11.15015, 11.17015, 11.19015, 11.21015, 11.23015, 11.25015, 11.27015, 11.29015, 11.31015, 11.33015, 11.35015, 11.37015, 11.39015, 11.41015, 11.43015, 11.45015, 11.47015, 11.49015, 11.51015, 11.53015, 11.55015, 11.57015, 11.59015, 11.61015, 11.63015, 11.65015, 11.67015, 11.69015, 11.71015, 11.73015, 11.75015, 11.77015, 11.79015, 11.81015, 11.83015, 11.85015, 11.87015, 11.89015, 11.91015, 11.93015, 11.95015, 11.97015, 11.99015, 12.01015] +drhodx_exp = [0.000572381, 0.000572381, 0.000572381, 0.000572381, 0.000572381, 0.000572381, 0.000572381, 0.000572381, 0.000572381, 0.000555832, 0.000523595, 0.00048842, 0.000452028, 0.000413343, 0.000374801, 0.000333681, 0.000294351, 0.000257816, 0.000224217, 0.000191478, 0.000164256, 0.000142979, 0.000124066, 0.000106658, 9.30E-05, 7.95E-05, 6.95E-05, 6.20E-05, 5.66E-05, 5.41E-05, 5.02E-05, 4.67E-05, 4.37E-05, 4.18E-05, 3.94E-05, 3.86E-05, 3.85E-05, 3.83E-05, 3.90E-05, 3.79E-05, 3.96E-05, 3.86E-05, 3.52E-05, 3.47E-05, 3.37E-05, 3.48E-05, 3.41E-05, 3.33E-05, 3.20E-05, 3.04E-05, 3.20E-05, 3.25E-05, 2.96E-05, 2.84E-05, 2.83E-05, 2.81E-05, 3.03E-05, 3.29E-05, 3.29E-05, 3.12E-05, 3.01E-05, 2.44E-05, 2.41E-05, 2.38E-05, 2.30E-05, 2.38E-05, 2.49E-05, 2.43E-05, 2.46E-05, 2.55E-05, 2.66E-05, 2.74E-05, 2.54E-05, 2.52E-05, 2.31E-05, 2.26E-05, 2.12E-05, 1.86E-05, 1.95E-05, 1.89E-05, 1.87E-05, 2.11E-05, 2.31E-05, 2.41E-05, 2.21E-05, 2.17E-05, 2.11E-05, 2.18E-05, 2.14E-05, 1.78E-05, 1.65E-05, 1.60E-05, 1.78E-05, 1.78E-05, 1.64E-05, 1.73E-05, 1.74E-05, 1.73E-05, 1.72E-05, 1.68E-05, 1.58E-05, 1.50E-05, 1.25E-05, 1.33E-05, 1.45E-05, 1.34E-05, 1.24E-05, 1.27E-05, 1.49E-05, 1.27E-05, 8.58E-06, 9.52E-06, 1.09E-05, 1.29E-05, 1.55E-05, 1.55E-05, 1.50E-05, 1.32E-05, 1.01E-05, 1.27E-05, 1.32E-05, 1.32E-05, 1.24E-05, 1.33E-05, 1.27E-05, 1.00E-05, 1.22E-05, 1.37E-05, 1.25E-05, 1.04E-05, 9.37E-06, 8.87E-06, 1.07E-05, 9.23E-06, 9.52E-06, 1.08E-05, 1.04E-05, 1.02E-05, 1.06E-05, 8.58E-06, 8.94E-06, 7.22E-06, 5.36E-06, 6.58E-06, 8.66E-06, 8.01E-06, 8.30E-06, 7.58E-06, 6.94E-06, 6.29E-06, 7.80E-06, 1.05E-05, 1.09E-05, 8.80E-06, 7.08E-06, 8.51E-06, 9.80E-06, 9.95E-06, 9.95E-06, 9.37E-06, 7.30E-06, 7.30E-06, 6.36E-06, 6.65E-06, 4.50E-06, 6.22E-06, 7.30E-06, 7.30E-06, 8.87E-06, 9.52E-06, 9.44E-06, 9.01E-06, 7.44E-06, 5.79E-06, 5.29E-06, 5.86E-06, 7.87E-06, 8.87E-06, 8.58E-06, 8.30E-06, 7.08E-06, 5.72E-06, 4.50E-06, 3.86E-06, 5.07E-06, 3.71E-06, 5.29E-06, 6.01E-06, 6.58E-06, 5.58E-06, 5.22E-06, 4.21E-06, 6.36E-06, 7.51E-06, 7.51E-06, 7.80E-06, 6.01E-06, 6.15E-06, 8.23E-06, 6.44E-06, 4.50E-06, 4.21E-06, 5.29E-06, 5.43E-06, 6.22E-06, 5.86E-06, 6.29E-06, 6.58E-06, 7.65E-06, 5.58E-06, 4.72E-06, 5.79E-06, 6.58E-06, 6.79E-06, 6.36E-06, 5.58E-06, 4.21E-06, 4.72E-06, 5.15E-06, 4.07E-06, 3.93E-06, 1.99E-06, 2.03E-07, 1.92E-06, 4.00E-06, 7.87E-06, 9.09E-06, 7.65E-06, 5.93E-06, 6.29E-06, 6.72E-06, 5.50E-06, 4.64E-06, 4.07E-06, 4.86E-06, 4.29E-06, 3.86E-06, 4.72E-06, 5.72E-06, 2.50E-06, 3.79E-06, 3.93E-06, 5.00E-06, 6.72E-06, 5.93E-06, 6.79E-06, 7.22E-06, 8.23E-06, 9.23E-06, 4.79E-06, 3.50E-06, 1.56E-06, 1.71E-06, 2.35E-06, 3.50E-06, 3.86E-06, 1.71E-06, 1.49E-06, 3.64E-06, 4.93E-06, 6.15E-06, 4.64E-06, 2.50E-06, 1.99E-06, 3.07E-06, 2.50E-06, 1.13E-06, -3.70E-07, 1.28E-06, 3.07E-06, 1.99E-06, 1.71E-06, 1.71E-06, 3.14E-06, 3.14E-06, 1.99E-06, 4.07E-06, 5.72E-06, 5.86E-06, 5.93E-06, 5.00E-06, 4.43E-06, 5.43E-06, 3.79E-06, 4.86E-06, 3.21E-06, 4.36E-06, 3.43E-06, 3.71E-06, 2.64E-06, 3.50E-06, 3.86E-06, 5.07E-06, 5.86E-06, 5.29E-06, 4.29E-06, 4.50E-06, 3.79E-06, 9.19E-07, 9.91E-07, 1.85E-06, 6.33E-07, 1.13E-06, 2.78E-06, 3.71E-06, 1.99E-06, 1.64E-06, 6.33E-07, 3.14E-06, 1.99E-06, 1.92E-06, 4.64E-06, 6.44E-06, 6.01E-06, 4.50E-06, 2.21E-06, 4.86E-06, 6.08E-06, 6.79E-06, 6.94E-06, 5.00E-06, 4.43E-06, 1.85E-06, 4.43E-06, 2.93E-06, 8.48E-07, 4.90E-07, 1.78E-06, 3.43E-06, 3.93E-06, 4.00E-06, 3.28E-06, 2.57E-06, 2.64E-06, 3.57E-06, 3.57E-06, 2.14E-06, 1.42E-06, 1.71E-06, 3.07E-06, 5.43E-06, 3.86E-06, 2.57E-06, 2.57E-06, 3.57E-06, 3.36E-06, 4.43E-06, 5.22E-06, 4.93E-06, 4.79E-06, 4.72E-06, 4.86E-06, 2.14E-06, 1.85E-06, 1.71E-06, 3.50E-06, 4.43E-06, 3.36E-06, 3.71E-06, 5.15E-06, 3.93E-06, 1.06E-06, 2.07E-06, 3.64E-06, 3.86E-06, 1.92E-06, 5.98E-08, 2.35E-06, 2.64E-06, 2.57E-06, 3.43E-06, 2.35E-06, 9.19E-07, 7.05E-07, -1.44E-06, 1.49E-06, 4.07E-06, 6.44E-06, 5.36E-06, 9.91E-07, -1.59E-06, 2.03E-07, 2.35E-06, 1.49E-06, 1.06E-06, 8.48E-07, 1.78E-06, 1.49E-06, 2.07E-06, 1.28E-06, -3.70E-07, -1.59E-06, 3.46E-07, 5.29E-06, 6.44E-06, 3.28E-06, 1.35E-06, 2.42E-06, 2.07E-06, -2.27E-07, -8.00E-07, 2.42E-06, 4.72E-06, 4.43E-06, 4.00E-06, 2.21E-06, 2.78E-06, 1.64E-06, 1.21E-06, 1.42E-06, 1.85E-06, 5.15E-06, 5.72E-06, 4.07E-06, 2.57E-06, 1.78E-06, 4.43E-06, 6.15E-06, 5.86E-06, 5.07E-06, 5.29E-06, 3.14E-06, 1.78E-06, 1.71E-06, 2.21E-06, 1.42E-06, 1.35E-06, 1.35E-06, 2.21E-06, 1.99E-06, 9.19E-07, -6.57E-07, -1.01E-06, -1.73E-06, -2.30E-06, -2.02E-06, -4.42E-07, 1.85E-06, 2.50E-06, 1.21E-06, 6.33E-07, 7.05E-07, 7.05E-07, 1.42E-06, 1.28E-06, 9.91E-07, 8.48E-07, -1.59E-06, -7.28E-07, -1.37E-06, -8.00E-07, -1.30E-06, 2.21E-06, 3.50E-06, 3.64E-06, 3.28E-06, 9.19E-07, 1.56E-06, 1.78E-06, 2.35E-06, 1.31E-07, 1.49E-06, 1.99E-06, 1.85E-06, 1.35E-06, -1.73E-06, -1.59E-06, 1.21E-06, 4.93E-06, 4.72E-06, 4.72E-06, 4.50E-06, 3.57E-06, 2.64E-06, 3.14E-06, 1.99E-06, 3.93E-06, 3.71E-06, -1.44E-06, -2.27E-07, 9.19E-07, 1.42E-06, 2.42E-06, 3.79E-06, 2.57E-06, 3.21E-06, 3.86E-06, 4.50E-06, 3.36E-06, 3.46E-07, -4.42E-07, 5.98E-08, 1.42E-06, 2.28E-06, 3.71E-06, 5.72E-06, 6.87E-06, 4.64E-06, 9.91E-07, 1.49E-06, 1.92E-06, 1.56E-06, 1.06E-06, -8.00E-07, -1.44E-06, -2.98E-07, -8.35E-08, 5.98E-08, -2.27E-07, -8.72E-07, -2.02E-06, -2.95E-06, -8.00E-07, 1.78E-06, 4.50E-06, 3.93E-06, 4.36E-06, 3.00E-06, -9.43E-07, 9.91E-07, 1.13E-06, 6.33E-07, 1.21E-06, 1.64E-06, 2.50E-06, 1.99E-06, -1.59E-06, 3.46E-07, 5.98E-08, -9.43E-07, -4.42E-07, 9.19E-07, 5.61E-07, 1.28E-06, 1.92E-06, 2.21E-06, 1.71E-06, 2.03E-07, 5.61E-07, 1.92E-06, 2.64E-06, 2.21E-06, 2.14E-06, 3.79E-06, 4.21E-06, 5.15E-06, 3.07E-06, 9.91E-07, -7.28E-07, 1.49E-06, 3.79E-06, 4.07E-06, 5.98E-08, -1.52E-06, -1.18E-08, -4.42E-07, 1.21E-06, 1.71E-06, 3.07E-06, 3.21E-06, 1.78E-06, 2.75E-07, 6.33E-07, -8.35E-08, -1.30E-06, -2.23E-06, -1.16E-06, 5.98E-08, 4.90E-07, 1.71E-06, -5.13E-07, -4.42E-07, 1.31E-07, 2.64E-06, 1.92E-06, 1.71E-06, 1.71E-06, 1.92E-06, 3.79E-06, 5.72E-06, 5.22E-06, 2.57E-06, 5.00E-06, 5.65E-06, 5.00E-06, 4.14E-06, 4.07E-06, 2.78E-06, 3.64E-06, 1.78E-06, 1.35E-06, 1.13E-06, -5.85E-07, -4.42E-07, 6.33E-07, -8.00E-07, -6.57E-07, -1.59E-06, 8.48E-07, 7.05E-07] +t_sim = [0, 4.10E-06, 8.21E-06, 4.92E-05, 9.03E-05, 0.000500504, 0.000910727, 0.004723935, 0.00853523, 0.012344596, 0.019016475, 0.025682577, 0.032343062, 0.038998085, 0.053272292, 0.067523208, 0.081751962, 0.109550863, 0.137275857, 0.164933162, 0.192528016, 0.247979681, 0.303225732, 0.358289806, 0.413191373, 0.467946575, 0.547493698, 0.626790952, 0.705864411, 0.784735572, 0.863422366, 0.977869997, 1.091994815, 1.205827169, 1.319392437, 1.432712174, 1.59236949, 1.751617124, 1.910491618, 2.069024653, 2.227244069, 2.448323522, 2.668894692, 2.889008515, 3.108709901, 3.328038624, 3.642843822, 3.957041696, 4.270709351, 4.583912638, 4.896707919, 5.367921463, 5.838450219, 6.308402755, 6.777863486, 7.351213382, 7.924022234, 8.496361675, 9.068287528, 9.639843098, 10.48884776, 11.33718729, 12] +drhodx_sim = [9.21E-05, 9.31E-05, 9.36E-05, 9.42E-05, 9.42E-05, 9.46E-05, 9.50E-05, 9.70E-05, 9.70E-05, 9.61E-05, 9.37E-05, 9.15E-05, 8.95E-05, 8.75E-05, 8.33E-05, 7.95E-05, 7.60E-05, 7.00E-05, 6.48E-05, 6.02E-05, 5.62E-05, 4.96E-05, 4.42E-05, 3.99E-05, 3.63E-05, 3.33E-05, 2.97E-05, 2.68E-05, 2.44E-05, 2.25E-05, 2.08E-05, 1.88E-05, 1.71E-05, 1.58E-05, 1.46E-05, 1.36E-05, 1.24E-05, 1.14E-05, 1.05E-05, 9.69E-06, 8.99E-06, 8.12E-06, 7.35E-06, 6.67E-06, 6.06E-06, 5.51E-06, 4.82E-06, 4.23E-06, 3.73E-06, 3.28E-06, 2.90E-06, 2.45E-06, 2.07E-06, 1.77E-06, 1.53E-06, 1.31E-06, 1.14E-06, 9.97E-07, 9.03E-07, 8.24E-07, 7.36E-07, 6.73E-07, 6.37E-07] +weights = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580645, 0.322580644, 0.322580644, 0.322580644, 0.322580643, 0.322580642, 0.32258064, 0.322580638, 0.322580634, 0.32258063, 0.322580623, 0.322580613, 0.322580599, 0.32258058, 0.322580553, 0.322580515, 0.322580462, 0.322580389, 0.322580289, 0.322580151, 0.322579964, 0.322579709, 0.322579364, 0.322578899, 0.322578276, 0.322577445, 0.32257634, 0.322574878, 0.322572953, 0.322570429, 0.322567133, 0.32256285, 0.322557307, 0.322550167, 0.322541011, 0.32252932, 0.322514459, 0.322495652, 0.322471958, 0.322442239, 0.322405126, 0.322358988, 0.322301882, 0.322231516, 0.322145194, 0.322039768, 0.321911581, 0.32175641, 0.321569406, 0.321345039, 0.321077036, 0.320758331, 0.320381012, 0.319936279, 0.31941441, 0.318804743, 0.318095662, 0.317274614, 0.316328133, 0.315241893, 0.314000783, 0.312589008, 0.31099022, 0.309187671, 0.307164402, 0.304903454, 0.302388106, 0.299602136, 0.29653011, 0.293157671, 0.289471854, 0.285461397, 0.281117049, 0.276431873, 0.271401531, 0.266024534, 0.260302472, 0.254240194, 0.247845944, 0.24113144, 0.234111897, 0.226805991, 0.219235745, 0.211426368, 0.203406019, 0.195205513, 0.186857971, 0.178398425, 0.169863376, 0.161290323, 0.15271727, 0.14418222, 0.135722674, 0.127375132, 0.119174626, 0.111154277, 0.1033449, 0.095774654, 0.088468748, 0.081449206, 0.074734701, 0.068340451, 0.062278173, 0.056556111, 0.051179114, 0.046148772, 0.041463597, 0.037119248, 0.033108791, 0.029422974, 0.026050535, 0.022978509, 0.02019254, 0.017677191, 0.015416243, 0.013392974, 0.011590426, 0.009991637, 0.008579863, 0.007338752, 0.006252512, 0.005306031, 0.004484983, 0.003775903, 0.003166235, 0.002644366, 0.002199633, 0.001822314, 0.001503609, 0.001235607, 0.001011239, 0.000824236, 0.000669064, 0.000540877, 0.000435451, 0.000349129, 0.000278763, 0.000221657, 0.000175519, 0.000138407, 0.000108687, 8.50E-05, 6.62E-05, 5.13E-05, 3.96E-05, 3.05E-05, 2.33E-05, 1.78E-05, 1.35E-05, 1.02E-05, 7.69E-06, 5.77E-06, 4.31E-06, 3.20E-06, 2.37E-06, 1.75E-06, 1.28E-06, 9.36E-07, 6.81E-07, 4.94E-07, 3.56E-07, 2.56E-07, 1.83E-07, 1.30E-07, 9.25E-08, 6.53E-08, 4.59E-08, 3.21E-08, 2.24E-08, 1.56E-08, 1.07E-08, 7.40E-09, 5.07E-09, 3.46E-09, 2.35E-09, 1.59E-09, 1.07E-09, 7.17E-10, 4.79E-10, 3.18E-10, 2.11E-10, 1.39E-10, 9.11E-11, 5.95E-11, 3.87E-11, 2.51E-11, 1.62E-11, 1.04E-11, 6.63E-12, 4.22E-12, 2.67E-12, 1.69E-12, 1.06E-12, 6.63E-13, 4.13E-13, 2.56E-13, 1.58E-13, 9.71E-14, 5.94E-14, 3.62E-14, 2.20E-14, 1.33E-14, 7.99E-15, 4.76E-15, 2.83E-15, 1.68E-15, 1.00E-15, 5.73E-16, 3.58E-16, 2.15E-16, 1.07E-16, 7.16E-17, 3.58E-17, 3.58E-17, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + +t_exp = np.array(t_exp) +drhodx_exp = np.array(drhodx_exp) +t_sim = np.array(t_sim) +drhodx_sim = np.array(drhodx_sim) +weights = np.array(weights) + +for weight in weights: + if weight != 0: + weight_max = weight + break + +y1 = drhodx_exp.copy() + +window_len = int(len(t_exp)*0.05) +if (window_len % 2) == 0: + window_len -= 1 + +# y1 = wiener(y1, mysize=window_len) +# y1 = np.abs(hilbert(y1)) + +f_interp = interp1d(t_sim.flatten(), drhodx_sim.flatten(), kind='cubic') +t_interp, exp_bounds = calc_t_interp(t_sim, t_exp) +y2 = f_interp(t_interp) +# y2 = np.abs(hilbert(y2)) + +y1 = median_filter(y1, window_len) + + +weight_ind = np.argwhere(weights > 0.95*weight_max) +exp_bounds = np.intersect1d(exp_bounds, weight_ind) +t_int = t_exp[exp_bounds].copy() + t_offset + +# y1 -= y1[exp_bounds].mean(); y1 /= y1[exp_bounds].std() +# y2 -= y2[exp_bounds].mean(); y2 /= y2[exp_bounds].std() + +corr = np.convolve(y1[exp_bounds], y2[::-1], mode='valid') +# delay = x2[np.argmax(corr)] + +# t_shift = parabolic(corr, np.argmax(corr))[0] - int(len(corr)/2) +shift = t_exp[corr.argmax()] +print(shift) +# shift = t_shift*np.mean(np.diff(t_int)) +# print(shift) + +fig = plt.figure() +ax = fig.add_subplot(2, 1, 1) +ax.plot(range(len(corr)), corr) + +# fig = plt.figure() +ax = fig.add_subplot(2, 1, 2) +ax.set_yscale('log') + +# ax.plot(t_exp, y1, 'go') +ax.plot(t_exp[exp_bounds], y1[exp_bounds], 'o') +# ax.plot(t_sim+t_offset, drhodx_sim) +ax.plot(t_interp, y2) +ax.plot(t_interp + shift, y2) +# ax.plot(t_int+t_shift*(t_int[-1]-t_int[0])/len(t_int), y2[exp_bounds]) +ax.legend(("data", "original sim", "shifted")) +plt.show() + \ No newline at end of file diff --git a/Development/Random Testing/cross_correlation_testing/test.py b/Development/Random Testing/cross_correlation_testing/test.py new file mode 100644 index 0000000..ff3286d --- /dev/null +++ b/Development/Random Testing/cross_correlation_testing/test.py @@ -0,0 +1,44 @@ +import matplotlib.pyplot as plt +from scipy import signal +import numpy as np + +def lag_finder(x1, y1, x2, y2): + n = len(y1) + if len(y1) > len(y2): + i_match = np.argwhere(np.in1d(x1, x2)).flatten() + print(i_match) + y2 = np.append(np.zeros([1, i_match[0]]), y2) + y2 = np.append(y2, np.zeros([1, len(x1)-i_match[-1]-1])) + + corr = signal.correlate(y1, y2, mode='full') + # corr = np.convolve(y1, y2[::-1], mode='full') + + dt = np.linspace(-x1[-1], x1[-1], 2*x1.size-1) + # delay = dt[corr.argmax()] + plt.figure() + plt.plot(dt, corr) + plt.show() + + print(x2[0], x2[-1]) + print(x1[0], x1[-1]) + delay = np.mean(np.diff(x1))*corr.argmax() - x1[-1] + + return delay + +time_shift = 2 +x1 = np.arange(0, 2*np.pi, np.pi/2**9) +x2 = x1[int(len(x1)/4):int(len(x1)*1/2)] +x2 = x1 +y1 = np.sin(x1) +y2 = np.sin(x2-time_shift) +# y1 *= np.random.normal(0.95, 1.05, y1.shape) +# y1 += np.random.normal(0, 0.025, y1.shape) + +delay = lag_finder(x1, y1, x2, y2) +print(delay) + +plt.figure() +plt.plot(x1, y1) +plt.plot(x2, y2) +plt.plot(x2+delay, y2) +plt.show() \ No newline at end of file diff --git a/Development/Random Testing/cross_correlation_testing/test2.py b/Development/Random Testing/cross_correlation_testing/test2.py new file mode 100644 index 0000000..0b78fa8 --- /dev/null +++ b/Development/Random Testing/cross_correlation_testing/test2.py @@ -0,0 +1,38 @@ +import numpy as np + +# Create the time axis (seconds) +num_samples = 1001 +samples_per_second = 1000 +freq_Hz = 0.5 +t = np.linspace(0.0, ((num_samples - 1) / samples_per_second), num_samples) +# Create a sine wave, a(t), with a frequency of 1 Hz +a = np.sin((2.0 * np.pi) * freq_Hz * t) +# Create b(t), a (pi / 2.0) phase-shifted replica of a(t) +b_shift = (np.pi / 2.0) +b = np.sin((2.0 * np.pi) * freq_Hz * t + b_shift) + +# Cross-correlate the signals, a(t) & b(t) +ab_corr = np.correlate(a, b, "full") +dt = np.linspace(-t[-1], t[-1], (2 * num_samples) - 1) +# Calculate time & phase shifts +t_shift_alt = (1.0 / samples_per_second) * ab_corr.argmax() - t[-1] +t_shift = dt[ab_corr.argmax()] +# Limit phase_shift to [-pi, pi] +phase_shift = ((2.0 * np.pi) * ((t_shift / (1.0 / freq_Hz)) % 1.0)) - np.pi + +manual_t_shift = (b_shift / (2.0 * np.pi)) / freq_Hz + +# Print out applied & calculated shifts +print("Manual time shift: {}".format(manual_t_shift)) +print("Alternate calculated time shift: {}".format(t_shift_alt)) +print("Calculated time shift: {}".format(t_shift)) +print("Manual phase shift: {}".format(b_shift)) +print("Calculated phase shift: {}".format(phase_shift)) + +import matplotlib.pyplot as plt + +plt.figure() +plt.plot(dt, ab_corr) +# plt.plot(t, a) +# plt.plot(t, b) +plt.show() \ No newline at end of file diff --git a/Development/Random Testing/detachable tab widget/DetachTabWidget.py b/Development/Random Testing/detachable tab widget/DetachTabWidget.py new file mode 100644 index 0000000..1b01511 --- /dev/null +++ b/Development/Random Testing/detachable tab widget/DetachTabWidget.py @@ -0,0 +1,489 @@ +from PyQt5 import QtGui, QtCore,QtWidgets +from PyQt5.QtCore import pyqtSignal, pyqtSlot +## +# The DetachableTabWidget adds additional functionality to Qt's QTabWidget that allows it +# to detach and re-attach tabs. +# +# Additional Features: +# Detach tabs by +# dragging the tabs away from the tab bar +# double clicking the tab +# Re-attach tabs by +# dragging the detached tab's window into the tab bar +# closing the detached tab's window +# Remove tab (attached or detached) by name +# +# Modified Features: +# Re-ordering (moving) tabs by dragging was re-implemented +# +# Original by Stack Overflow user: Blackwood, 13/11/2017 +# +# Adapted for PyQt5 +# +class DetachableTabWidget(QtWidgets.QTabWidget): + def __init__(self, parent=None): + + super().__init__() + + self.tabBar = self.TabBar(self) + self.tabBar.onDetachTabSignal.connect(self.detachTab) + self.tabBar.onMoveTabSignal.connect(self.moveTab) + self.tabBar.detachedTabDropSignal.connect(self.detachedTabDrop) + + self.setTabBar(self.tabBar) + + # Used to keep a reference to detached tabs since their QMainWindow + # does not have a parent + self.detachedTabs = {} + + # Close all detached tabs if the application is closed explicitly + QtWidgets.qApp.aboutToQuit.connect(self.closeDetachedTabs) # @UndefinedVariable + + + ## + # The default movable functionality of QTabWidget must remain disabled + # so as not to conflict with the added features + def setMovable(self, movable): + pass + + ## + # Move a tab from one position (index) to another + # + # @param fromIndex the original index location of the tab + # @param toIndex the new index location of the tab + @pyqtSlot(int, int) + def moveTab(self, fromIndex, toIndex): + widget = self.widget(fromIndex) + icon = self.tabIcon(fromIndex) + text = self.tabText(fromIndex) + + self.removeTab(fromIndex) + self.insertTab(toIndex, widget, icon, text) + self.setCurrentIndex(toIndex) + + + ## + # Detach the tab by removing it's contents and placing them in + # a DetachedTab window + # + # @param index the index location of the tab to be detached + # @param point the screen position for creating the new DetachedTab window + @pyqtSlot(int, QtCore.QPoint) + def detachTab(self, index, point): + + # Get the tab content + name = self.tabText(index) + icon = self.tabIcon(index) + if icon.isNull(): + icon = self.window().windowIcon() + contentWidget = self.widget(index) + + try: + contentWidgetRect = contentWidget.frameGeometry() + except AttributeError: + return + + # Create a new detached tab window + detachedTab = self.DetachedTab(name, contentWidget) + detachedTab.setWindowModality(QtCore.Qt.NonModal) + detachedTab.setWindowIcon(icon) + detachedTab.setGeometry(contentWidgetRect) + detachedTab.onCloseSignal.connect(self.attachTab) + detachedTab.onDropSignal.connect(self.tabBar.detachedTabDrop) + detachedTab.move(point) + detachedTab.show() + + + # Create a reference to maintain access to the detached tab + self.detachedTabs[name] = detachedTab + + + ## + # Re-attach the tab by removing the content from the DetachedTab window, + # closing it, and placing the content back into the DetachableTabWidget + # + # @param contentWidget the content widget from the DetachedTab window + # @param name the name of the detached tab + # @param icon the window icon for the detached tab + # @param insertAt insert the re-attached tab at the given index + def attachTab(self, contentWidget, name, icon, insertAt=None): + + # Make the content widget a child of this widget + contentWidget.setParent(self) + + + # Remove the reference + del self.detachedTabs[name] + + + # Create an image from the given icon (for comparison) + if not icon.isNull(): + try: + tabIconPixmap = icon.pixmap(icon.availableSizes()[0]) + tabIconImage = tabIconPixmap.toImage() + except IndexError: + tabIconImage = None + else: + tabIconImage = None + + + # Create an image of the main window icon (for comparison) + if not icon.isNull(): + try: + windowIconPixmap = self.window().windowIcon().pixmap(icon.availableSizes()[0]) + windowIconImage = windowIconPixmap.toImage() + except IndexError: + windowIconImage = None + else: + windowIconImage = None + + + # Determine if the given image and the main window icon are the same. + # If they are, then do not add the icon to the tab + if tabIconImage == windowIconImage: + if insertAt == None: + index = self.addTab(contentWidget, name) + else: + index = self.insertTab(insertAt, contentWidget, name) + else: + if insertAt == None: + index = self.addTab(contentWidget, icon, name) + else: + index = self.insertTab(insertAt, contentWidget, icon, name) + + + # Make this tab the current tab + if index > -1: + self.setCurrentIndex(index) + + + ## + # Remove the tab with the given name, even if it is detached + # + # @param name the name of the tab to be removed + def removeTabByName(self, name): + + # Remove the tab if it is attached + attached = False + for index in xrange(self.count()): + if str(name) == str(self.tabText(index)): + self.removeTab(index) + attached = True + break + + + # If the tab is not attached, close it's window and + # remove the reference to it + if not attached: + for key in self.detachedTabs: + if str(name) == str(key): + self.detachedTabs[key].onCloseSignal.disconnect() + self.detachedTabs[key].close() + del self.detachedTabs[key] + break + + + ## + # Handle dropping of a detached tab inside the DetachableTabWidget + # + # @param name the name of the detached tab + # @param index the index of an existing tab (if the tab bar + # determined that the drop occurred on an + # existing tab) + # @param dropPos the mouse cursor position when the drop occurred + @QtCore.pyqtSlot(str, int, QtCore.QPoint) + def detachedTabDrop(self, name, index, dropPos): + + # If the drop occurred on an existing tab, insert the detached + # tab at the existing tab's location + if index > -1: + + # Create references to the detached tab's content and icon + contentWidget = self.detachedTabs[name].contentWidget + icon = self.detachedTabs[name].windowIcon() + + # Disconnect the detached tab's onCloseSignal so that it + # does not try to re-attach automatically + self.detachedTabs[name].onCloseSignal.disconnect() + + # Close the detached + self.detachedTabs[name].close() + + # Re-attach the tab at the given index + self.attachTab(contentWidget, name, icon, index) + + + # If the drop did not occur on an existing tab, determine if the drop + # occurred in the tab bar area (the area to the side of the QTabBar) + else: + + # Find the drop position relative to the DetachableTabWidget + tabDropPos = self.mapFromGlobal(dropPos) + + # If the drop position is inside the DetachableTabWidget... + if self.rect().contains(tabDropPos): + + # If the drop position is inside the tab bar area (the + # area to the side of the QTabBar) or there are not tabs + # currently attached... + if tabDropPos.y() < self.tabBar.height() or self.count() == 0: + + # Close the detached tab and allow it to re-attach + # automatically + self.detachedTabs[name].close() + + + ## + # Close all tabs that are currently detached. + def closeDetachedTabs(self): + listOfDetachedTabs = [] + + for key in self.detachedTabs: + listOfDetachedTabs.append(self.detachedTabs[key]) + + for detachedTab in listOfDetachedTabs: + detachedTab.close() + + + ## + # When a tab is detached, the contents are placed into this QMainWindow. The tab + # can be re-attached by closing the dialog or by dragging the window into the tab bar + class DetachedTab(QtWidgets.QMainWindow): + onCloseSignal = pyqtSignal(QtWidgets.QWidget, str, QtGui.QIcon) + onDropSignal = pyqtSignal(str, QtCore.QPoint) + + def __init__(self, name, contentWidget): + QtWidgets.QMainWindow.__init__(self, None) + + self.setObjectName(name) + self.setWindowTitle(name) + + self.contentWidget = contentWidget + self.setCentralWidget(self.contentWidget) + self.contentWidget.show() + + self.windowDropFilter = self.WindowDropFilter() + self.installEventFilter(self.windowDropFilter) + self.windowDropFilter.onDropSignal.connect(self.windowDropSlot) + + + ## + # Handle a window drop event + # + # @param dropPos the mouse cursor position of the drop + @QtCore.pyqtSlot(QtCore.QPoint) + def windowDropSlot(self, dropPos): + self.onDropSignal.emit(self.objectName(), dropPos) + + + ## + # If the window is closed, emit the onCloseSignal and give the + # content widget back to the DetachableTabWidget + # + # @param event a close event + def closeEvent(self, event): + self.onCloseSignal.emit(self.contentWidget, self.objectName(), self.windowIcon()) + + + ## + # An event filter class to detect a QMainWindow drop event + class WindowDropFilter(QtCore.QObject): + onDropSignal = pyqtSignal(QtCore.QPoint) + + def __init__(self): + QtCore.QObject.__init__(self) + self.lastEvent = None + + + ## + # Detect a QMainWindow drop event by looking for a NonClientAreaMouseMove (173) + # event that immediately follows a Move event + # + # @param obj the object that generated the event + # @param event the current event + def eventFilter(self, obj, event): + + # If a NonClientAreaMouseMove (173) event immediately follows a Move event... + if self.lastEvent == QtCore.QEvent.Move and event.type() == 173: + + # Determine the position of the mouse cursor and emit it with the + # onDropSignal + mouseCursor = QtGui.QCursor() + dropPos = mouseCursor.pos() + self.onDropSignal.emit(dropPos) + self.lastEvent = event.type() + return True + + else: + self.lastEvent = event.type() + return False + + + ## + # The TabBar class re-implements some of the functionality of the QTabBar widget + class TabBar(QtWidgets.QTabBar): + onDetachTabSignal = pyqtSignal(int, QtCore.QPoint) + onMoveTabSignal = pyqtSignal(int, int) + detachedTabDropSignal = pyqtSignal(str, int, QtCore.QPoint) + + def __init__(self, parent=None): + QtWidgets.QTabBar.__init__(self, parent) + + self.setAcceptDrops(True) + self.setElideMode(QtCore.Qt.ElideRight) + self.setSelectionBehaviorOnRemove(QtWidgets.QTabBar.SelectLeftTab) + + self.dragStartPos = QtCore.QPoint() + self.dragDropedPos = QtCore.QPoint() + self.mouseCursor = QtGui.QCursor() + self.dragInitiated = False + + + ## + # Send the onDetachTabSignal when a tab is double clicked + # + # @param event a mouse double click event + def mouseDoubleClickEvent(self, event): + event.accept() + self.onDetachTabSignal.emit(self.tabAt(event.pos()), self.mouseCursor.pos()) + + + ## + # Set the starting position for a drag event when the mouse button is pressed + # + # @param event a mouse press event + def mousePressEvent(self, event): + if event.button() == QtCore.Qt.LeftButton: + self.dragStartPos = event.pos() + + self.dragDropedPos.setX(0) + self.dragDropedPos.setY(0) + + self.dragInitiated = False + + QtWidgets.QTabBar.mousePressEvent(self, event) + + + ## + # Determine if the current movement is a drag. If it is, convert it into a QDrag. If the + # drag ends inside the tab bar, emit an onMoveTabSignal. If the drag ends outside the tab + # bar, emit an onDetachTabSignal. + # + # @param event a mouse move event + def mouseMoveEvent(self, event): + + # Determine if the current movement is detected as a drag + if not self.dragStartPos.isNull() and ((event.pos() - self.dragStartPos).manhattanLength() < QtWidgets.QApplication.startDragDistance()): + self.dragInitiated = True + + # If the current movement is a drag initiated by the left button + if (((event.buttons() & QtCore.Qt.LeftButton)) and self.dragInitiated): + + # Stop the move event + finishMoveEvent = QtGui.QMouseEvent(QtCore.QEvent.MouseMove, event.pos(), QtCore.Qt.NoButton, QtCore.Qt.NoButton, QtCore.Qt.NoModifier) + QtWidgets.QTabBar.mouseMoveEvent(self, finishMoveEvent) + + # Convert the move event into a drag + drag = QtGui.QDrag(self) + mimeData = QtCore.QMimeData() + # mimeData.setData('action', 'application/tab-detach') + drag.setMimeData(mimeData) + # screen = QScreen(self.parentWidget().currentWidget().winId()) + # Create the appearance of dragging the tab content + pixmap = self.parent().widget(self.tabAt(self.dragStartPos)).grab() + targetPixmap = QtGui.QPixmap(pixmap.size()) + targetPixmap.fill(QtCore.Qt.transparent) + painter = QtGui.QPainter(targetPixmap) + painter.setOpacity(0.85) + painter.drawPixmap(0, 0, pixmap) + painter.end() + drag.setPixmap(targetPixmap) + + # Initiate the drag + dropAction = drag.exec_(QtCore.Qt.MoveAction | QtCore.Qt.CopyAction) + + + # For Linux: Here, drag.exec_() will not return MoveAction on Linux. So it + # must be set manually + if self.dragDropedPos.x() != 0 and self.dragDropedPos.y() != 0: + dropAction = QtCore.Qt.MoveAction + + + # If the drag completed outside of the tab bar, detach the tab and move + # the content to the current cursor position + if dropAction == QtCore.Qt.IgnoreAction: + event.accept() + self.onDetachTabSignal.emit(self.tabAt(self.dragStartPos), self.mouseCursor.pos()) + + # Else if the drag completed inside the tab bar, move the selected tab to the new position + elif dropAction == QtCore.Qt.MoveAction: + if not self.dragDropedPos.isNull(): + event.accept() + self.onMoveTabSignal.emit(self.tabAt(self.dragStartPos), self.tabAt(self.dragDropedPos)) + else: + QtWidgets.QTabBar.mouseMoveEvent(self, event) + + + ## + # Determine if the drag has entered a tab position from another tab position + # + # @param event a drag enter event + def dragEnterEvent(self, event): + mimeData = event.mimeData() + formats = mimeData.formats() + + # if formats.contains('action') and mimeData.data('action') == 'application/tab-detach': + # event.acceptProposedAction() + + QtWidgets.QTabBar.dragMoveEvent(self, event) + + + ## + # Get the position of the end of the drag + # + # @param event a drop event + def dropEvent(self, event): + self.dragDropedPos = event.pos() + QtWidgets.QTabBar.dropEvent(self, event) + + + ## + # Determine if the detached tab drop event occurred on an existing tab, + # then send the event to the DetachableTabWidget + def detachedTabDrop(self, name, dropPos): + + tabDropPos = self.mapFromGlobal(dropPos) + + index = self.tabAt(tabDropPos) + + self.detachedTabDropSignal.emit(name, index, dropPos) + + + +if __name__ == '__main__': + import sys + + app = QtWidgets.QApplication(sys.argv) + + mainWindow = QtWidgets.QMainWindow() + tabWidget = DetachableTabWidget() + + tab1 = QtWidgets.QLabel('Test Widget 1') + tabWidget.addTab(tab1, 'Tab1') + + tab2 = QtWidgets.QLabel('Test Widget 2') + tabWidget.addTab(tab2, 'Tab2') + + tab3 = QtWidgets.QLabel('Test Widget 3') + tabWidget.addTab(tab3, 'Tab3') + + tabWidget.show() + mainWindow.setCentralWidget(tabWidget) + mainWindow.show() + + try: + exitStatus = app.exec_() + # print 'Done...' + sys.exit(exitStatus) + except: + pass \ No newline at end of file diff --git a/Development/Random Testing/large mech/ARAMCOMECH30.THERM b/Development/Random Testing/large mech/ARAMCOMECH30.THERM new file mode 100644 index 0000000..35f214c --- /dev/null +++ b/Development/Random Testing/large mech/ARAMCOMECH30.THERM @@ -0,0 +1,6284 @@ +!CLEANED, RENAMED, REDUCED AND SORTED VERSION OF 16_26.THERM ON 07_07_2016_15_37_21 +THERMO +300.000 1000.000 5000.000 +AR G 5/97AR 1 0 0 0G 200.000 6000.00 1000.00 1 ++2.50000000E+00+0.00000000E+00+0.00000000E+00+0.00000000E+00+0.00000000E+00 2 +-7.45375000E+02+4.37967491E+00+2.50000000E+00+0.00000000E+00+0.00000000E+00 3 ++0.00000000E+00+0.00000000E+00-7.45375000E+02+4.37967491E+00+0.00000000E+00 4 +N2 G 8/02N 2 0 0 0G 200.000 6000.00 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6000.00 1000.00 1 ++5.31371650E+00+9.17377930E-03-3.32203860E-06+5.39474560E-10-3.24523680E-14 2 +-3.64504140E+03-1.67575580E+00+4.03587050E+00+8.77294870E-04+3.07100100E-05 3 +-3.92475650E-08+1.52968690E-11-2.68207380E+03+7.86176820E+00-1.23880390E+03 4 +CH2CHO T03/10C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 ++6.53928338E+00+7.80238629E-03-2.76413612E-06+4.42098906E-10-2.62954290E-14 2 +-1.18858659E+03-8.72091393E+00+2.79502600E+00+1.01099472E-02+1.61750645E-05 3 +-3.10303145E-08+1.39436139E-11+1.62944975E+02+1.23646657E+01+1.53380440E+03 4 +O2CH2CHO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1393.000 01 ++1.11807543E+01+9.14479256E-03-3.15089833E-06+4.91944238E-10-2.86639180E-14 2 +-1.55790331E+04-2.87892740E+01-1.29465843E+00+4.44936393E-02-4.26577074E-05 3 ++2.07391950E-08-3.96828771E-12-1.18275628E+04+3.60778797E+01+0.00000000E+00 4 +HO2CH2CO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1386.000 01 ++1.04146322E+01+1.12680116E-02-5.17494839E-06+1.00333285E-09-6.68165911E-14 2 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6.11939897E-09-1.13613089E-12-7.11393356E+03 1.12990053E+01 4 +HCCO T 4/09H 1 C 2 O 1 0 G 200.000 6000.00 1000.00 1 ++5.91479333E+00+3.71408730E-03-1.30137010E-06+2.06473345E-10-1.21476759E-14 2 ++1.93596301E+04-5.50567269E+00+1.87607969E+00+2.21205418E-02-3.58869325E-05 3 ++3.05402541E-08-1.01281069E-11+2.01633840E+04+1.36968290E+01+2.14444387E+04 4 +HCCOH T12/09C 2 H 2 O 1 0 G 200.000 6000.00 1000.00 1 ++6.37509678E+00+5.49429011E-03-1.88136576E-06+2.93803536E-10-1.71771901E-14 2 ++8.93277676E+03-8.24498007E+00+2.05541154E+00+2.52003372E-02-3.80821654E-05 3 ++3.09890632E-08-9.89799902E-12+9.76872113E+03+1.22271534E+01+1.12217316E+04 4 +CH3CO3H 6/26/95 THERMC 2H 4O 3 0G 300.000 5000.000 1391.000 31 ++1.25060485E+01+9.47789695E-03-3.30402246E-06+5.19630793E-10-3.04233568E-14 2 +-4.59856703E+04-3.79195947E+01+2.24135876E+00+3.37963514E-02-2.53887482E-05 3 ++9.67583587E-09-1.49266157E-12-4.24677831E+04+1.70668133E+01+0.00000000E+00 4 +CH3CO3 4/ 3/ 0 THERMC 2H 3O 3 0G 300.000 5000.000 1391.000 21 ++1.12522498E+01+8.33652672E-03-2.89014530E-06+4.52781734E-10-2.64354456E-14 2 +-2.60238584E+04-2.96370457E+01+3.60373432E+00+2.70080341E-02-2.08293438E-05 3 ++8.50541104E-09-1.43846110E-12-2.34205171E+04+1.12014914E+01+0.00000000E+00 4 +CH3CO2 2/14/95 THERMC 2H 3O 2 0G 300.000 5000.000 1395.000 11 ++8.54059736E+00+8.32951214E-03-2.84722010E-06+4.41927196E-10-2.56373394E-14 2 +-2.97290678E+04-2.03883545E+01+1.37440768E+00+2.49115604E-02-1.74308894E-05 3 ++6.24799508E-09-9.09516835E-13-2.72330150E+04+1.81405454E+01+0.00000000E+00 4 +CH3OCH3 H 6 C 2 O 1 G 298.0 3000.0 1000.0 1 !\AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT: ++1.13851970E+00+2.58202899E-02-1.29425822E-05+3.14818537E-09-3.01294764E-13 2 +-2.35157473E+04+1.85133202E+01+3.75480003E+00+9.94330522E-03+2.04658920E-05 3 +-2.65048607E-08+9.20398140E-12-2.38174871E+04+7.12147313E+00+0.00000000E+00 4 +CH3OCH2 H 5 C 2 O 1 G 298.0 3000.0 1000.0 1 !\AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT: ++2.74300130E+00+2.06529566E-02-1.03925669E-05+2.54086134E-09-2.44516053E-13 2 +-1.32986515E+03+1.24007048E+01+3.93734319E+00+9.90763869E-03+1.63345997E-05 3 +-2.34568933E-08+8.57704791E-12-1.32547779E+03+7.99274498E+00+0.00000000E+00 4 +CH3OCH2O2H 2/12/14 THERMC 2H 6O 3 0G 300.000 5000.000 1404.000 31 ++1.28159161E+01+1.34818095E-02-4.50397729E-06+6.88229286E-10-3.94883680E-14 2 +-4.06745921E+04-3.78047802E+01+1.05786981E+00+4.36787095E-02-3.46383899E-05 3 ++1.44808830E-08-2.46100643E-12-3.68851076E+04+2.43391936E+01+0.00000000E+00 4 +CH3OCH2O2 2/12/14 THERMC 2H 5O 3 0G 300.000 5000.000 1441.000 21 ++1.19179361E+01+1.19412867E-02-3.93526185E-06+5.95756132E-10-3.39597705E-14 2 +-2.34231833E+04-3.20096863E+01+3.39930541E+00+3.09460407E-02-1.92548181E-05 3 ++5.76033887E-09-6.16081571E-13-2.04433218E+04+1.39429608E+01+0.00000000E+00 4 +CH2OCH2O2H 2/12/14 THERMC 2H 5O 3 0G 300.000 5000.000 1418.000 21 ++1.23892901E+01+1.11758961E-02-3.59249095E-06+5.34196366E-10-3.00536541E-14 2 +-1.80551598E+04-3.29576862E+01+1.62245477E-01+4.76101093E-02-4.52046954E-05 3 ++2.18379311E-08-4.11295947E-12-1.46498100E+04+2.98253164E+01+0.00000000E+00 4 +O2CH2OCH2O2H 2/12/14 ERMC 2H 5O 5 0G 300.000 5000.000 1433.000 31 ++1.77378326E+01+1.13589899E-02-3.67382539E-06+5.49255712E-10-3.10405899E-14 2 +-3.82903058E+04-5.66609932E+01+2.39977678E+00+5.39881943E-02-4.87969524E-05 3 ++2.19792134E-08-3.86106979E-12-3.37824638E+04+2.30683371E+01+0.00000000E+00 4 +HO2CH2OCHO 2/12/14 THERMC 2H 4O 4 0G 300.000 5000.000 1386.000 31 ++1.57136128E+01+9.64430166E-03-3.44136025E-06+5.49722196E-10-3.25360322E-14 2 +-6.29409094E+04-5.29505242E+01+1.21909586E+00+4.28858235E-02-3.17634222E-05 3 ++1.11542676E-08-1.49753153E-12-5.79287926E+04+2.49759193E+01+0.00000000E+00 4 +OCH2OCHO 5/29/14 THERMC 2H 3O 3 0G 300.000 5000.000 1523.000 21 ++1.24013200E+01+7.83738243E-03-2.82992688E-06+4.55558739E-10-2.71061389E-14 2 +-4.68453470E+04-3.78084549E+01+1.89539692E+00+2.74118545E-02-1.36476090E-05 3 ++1.26325603E-09+5.17970476E-13-4.27879440E+04+2.02333278E+01+0.00000000E+00 4 +HOCH2OCO 5/29/14 THERMC 2H 3O 3 0G 300.000 5000.000 1443.000 11 ++1.11498410E+01+9.34736520E-03-3.35541548E-06+5.38037115E-10-3.19260183E-14 2 +-4.75012119E+04-2.95983867E+01+5.95255071E+00+8.42196282E-03+1.36741678E-05 3 +-1.46786275E-08+3.84143533E-12-4.44470269E+04+2.85657217E+00+0.00000000E+00 4 +CH3OCH2OH 2/ 9/96 THERMC 2H 6O 2 0G 300.000 5000.000 2014.000 31 ++8.70981570E+00+1.53602372E-02-5.41003788E-06+8.60573446E-10-5.08819752E-14 2 +-4.76607115E+04-1.80226702E+01+3.15851876E+00+2.44325751E-02-8.66984784E-06 3 +-5.93319328E-11+4.36400003E-13-4.54488899E+04+1.30511235E+01+0.00000000E+00 4 +CH3OCH2O 5/15/14 THERMC 2H 5O 2 0G 300.000 5000.000 1523.000 31 ++9.81288609E+00+1.21313106E-02-4.30285768E-06+6.84443177E-10-4.03862658E-14 2 +-2.50760742E+04-2.51866352E+01+5.63414373E+00+8.92830283E-03+1.37225633E-05 3 +-1.40497059E-08+3.54625624E-12-2.22825214E+04+1.93588846E+00+0.00000000E+00 4 +CH3OCHO H 4 C 2 O 2 G 298.0 3000.0 1000.0 1 !\AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT: ++1.55821560E+00+2.63651102E-02-1.49021985E-05+3.93577994E-09-3.99334221E-13 2 +-4.47996443E+04+1.82846496E+01+3.95242735E+00+6.27936769E-03+3.21013314E-05 3 +-3.93941104E-08+1.36185570E-11-4.47899337E+04+9.26882234E+00+0.00000000E+00 4 +CH3OCO H 3 C 2 O 2 G 298.0 3000.0 1000.0 1 !\AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT: ++3.36304128E+00+1.87670995E-02-1.03048118E-05+2.67955225E-09-2.69524760E-13 2 +-2.08317053E+04+1.09017923E+01+4.20427121E+00+8.77414983E-03+1.52020481E-05 3 +-2.17223880E-08+7.77727542E-12-2.06876220E+04+8.45258172E+00+0.00000000E+00 4 +CH2OCHO H 3 C 2 O 2 G 298.0 3000.0 1000.0 1 !\AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT: ++5.66297823E+00+1.73979570E-02-1.01218468E-05+2.73226211E-09-2.81907442E-13 2 +-2.14389479E+04-2.38514196E+00+3.19932230E+00+1.93736375E-02-1.21521306E-06 3 +-1.11559169E-08+5.18761324E-12-2.05538696E+04+1.14662057E+01+0.00000000E+00 4 +C3H8 8/12/15 C 3H 8 0 0G 300.000 5000.000 1390.000 21 ++9.15541310E+00+1.72574139E-02-5.85614868E-06+9.04190155E-10-5.22523772E-14 2 +-1.75762439E+04-2.77418510E+01+2.40878470E-01+3.39548599E-02-1.60930874E-05 3 ++2.83480628E-09+2.78195172E-14-1.40362853E+04+2.16500800E+01+0.00000000E+00 4 +IC3H7 8/12/15 C 3H 7 0 0G 298.0 6000.0 1000.0 1 ++6.70775549E+00+1.74048076E-02-6.07615926E-06+9.60084351E-10-5.65656490E-14 2 ++7.55377821E+03-1.03686516E+01-8.97467137E-01+4.15744022E-02-4.94778349E-05 3 ++4.56493655E-08-1.79085437E-11+9.93950407E+03+2.92641758E+01+0.00000000E+00 4 +NC3H7 8/12/15 C 3H 7 0 0G 298.0 6000.0 1000.0 1 ++7.48614243E+00+1.65769478E-02-5.74876481E-06+9.04103694E-10-5.30867231E-14 2 ++8.93710008E+03-1.42595379E+01-2.20120865E+00+5.29641653E-02-7.23640506E-05 3 ++6.36996940E-08-2.29332581E-11+1.15130744E+04+3.43669174E+01+0.00000000E+00 4 +NC3H7O2H 8/12/15 C 3H 8O 2 0G 300.000 5000.000 1392.000 41 ++1.42246236E+01+1.74340964E-02-5.97063522E-06+9.27753851E-10-5.38585168E-14 2 +-2.88159737E+04-4.74357865E+01+1.35815897E+00+4.56683952E-02-2.91646368E-05 3 ++9.41701313E-09-1.22337394E-12-2.41528416E+04+2.23322825E+01+0.00000000E+00 4 +NC3H7O2 8/12/15 C 3H 7O 2 0G 300.000 5000.000 1390.000 31 ++1.32753283E+01+1.61303126E-02-5.52348308E-06+8.58197168E-10-4.98172586E-14 2 +-1.16032968E+04-4.15091215E+01+2.13311681E+00+3.96692045E-02-2.37570127E-05 3 ++6.96020417E-09-7.82576856E-13-7.46687112E+03+1.92444565E+01+0.00000000E+00 4 +IC3H7O2H 8/12/15 C 3H 8O 2 0G 300.000 5000.000 1405.000 41 ++1.44896107E+01+1.68268026E-02-5.67601391E-06+8.72850837E-10-5.02993991E-14 2 +-3.06478491E+04-5.01352281E+01+1.77384705E+00+4.75813498E-02-3.43745304E-05 3 ++1.31405381E-08-2.06922904E-12-2.63458844E+04+1.77669753E+01+0.00000000E+00 4 +IC3H7O2 8/12/15 C 3H 7O 2 0G 300.000 5000.000 1407.000 31 ++1.35268120E+01+1.54306581E-02-5.17464218E-06+7.92548669E-10-4.55415379E-14 2 +-1.33946348E+04-4.40461451E+01+2.58517502E+00+4.16107259E-02-2.92193877E-05 3 ++1.08614807E-08-1.66312005E-12-9.67013161E+03+1.44731300E+01+0.00000000E+00 4 +C3H6OOH1-2 9/ 1/12 C 3H 7O 2 0G 300.000 5000.000 1387.000 41 ++1.38088686E+01+1.43845650E-02-4.74440961E-06+7.19308280E-10-4.10654123E-14 2 +-5.14352831E+03-4.20210765E+01+2.83631132E+00+3.88229894E-02-2.47944364E-05 3 ++7.85644898E-09-9.58634300E-13-1.26002528E+03+1.72549973E+01+0.00000000E+00 4 +C3H6OOH1-3 9/ 1/12 C 3H 7O 2 0G 300.000 5000.000 1401.000 41 ++1.39130757E+01+1.40218463E-02-4.55921149E-06+6.84182417E-10-3.87696213E-14 2 +-3.65650518E+03-4.21532559E+01+1.74271107E+00+4.53733504E-02-3.57580373E-05 3 ++1.48540053E-08-2.49981756E-12+2.32580844E+02+2.20973041E+01+0.00000000E+00 4 +C3H6OOH2-1 9/ 1/12 C 3H 7O 2 0G 300.000 5000.000 1393.000 41 ++1.36645362E+01+1.54329764E-02-5.29285952E-06+8.23001262E-10-4.77931121E-14 2 +-5.58295862E+03-4.28758364E+01+2.38465746E+00+4.42928555E-02-3.50977087E-05 3 ++1.53695144E-08-2.81167824E-12-1.80979612E+03+1.69923285E+01+0.00000000E+00 4 +C3H6OOH1-2O2 9/ 1/12 C 3H 7O 4 0G 300.000 5000.000 1404.000 51 ++1.91044980E+01+1.44076100E-02-4.72127814E-06+7.12631642E-10-4.05578490E-14 2 +-2.50270510E+04-6.63747978E+01+3.99085043E+00+5.31865338E-02-4.28597948E-05 3 ++1.77187019E-08-2.92768695E-12-2.02143526E+04+1.34150719E+01+0.00000000E+00 4 +C3H6OOH1-3O2 9/ 1/12 C 3H 7O 4 0G 300.000 5000.000 1416.000 51 ++1.81661664E+01+1.47644887E-02-4.74842743E-06+7.06972467E-10-3.98305587E-14 2 +-2.26256376E+04-5.93719393E+01+5.56933350E+00+4.68523421E-02-3.58917784E-05 3 ++1.43314525E-08-2.29776083E-12-1.86065694E+04+7.18655005E+00+0.00000000E+00 4 +C3H6OOH2-1O2 9/ 1/12 C 3H 7O 4 0G 300.000 5000.000 1404.000 51 ++1.91044980E+01+1.44076100E-02-4.72127814E-06+7.12631642E-10-4.05578490E-14 2 +-2.50270510E+04-6.63747978E+01+3.99085043E+00+5.31865338E-02-4.28597948E-05 3 ++1.77187019E-08-2.92768695E-12-2.02143526E+04+1.34150719E+01+0.00000000E+00 4 +C3H5-1E-2OOH C 3 H 6 O 2 G 298.0 6000.0 1000.0 1 + 1.25352860E+01 1.41801036E-02-4.86408170E-06 7.59244931E-10-4.43443519E-14 2 +-1.42746980E+04-3.75622448E+01-1.92214080E+00 7.47575190E-02-1.14477005E-04 3 + 9.60658373E-08-3.18580028E-11-1.10322543E+04 3.27197181E+01 4 +C3KET12 10/17/12 C 3H 6O 3 0G 300.000 5000.000 1385.000 41 ++1.70187760E+01+1.32097361E-02-4.67054741E-06+7.41411770E-10-4.36869787E-14 2 +-4.23572589E+04-5.92615939E+01+1.03882879E+00+5.34180080E-02-4.47684141E-05 3 ++1.94651680E-08-3.45055244E-12-3.70308881E+04+2.56511209E+01+0.00000000E+00 4 +C3KET13 10/17/12 C 3H 6O 3 0G 300.000 5000.000 1508.000 41 ++1.73612692E+01+1.32330813E-02-4.75332110E-06+7.62529227E-10-4.52613717E-14 2 +-4.06248060E+04-6.17768199E+01+4.74956819E+00+3.14080991E-02-6.83838427E-06 3 +-5.67123901E-09+2.27686972E-12-3.51924570E+04+9.83753744E+00+0.00000000E+00 4 +C3H51-2,3OOH 8/26/3 THRMC 3H 7O 4 0G 300.000 5000.000 1386.000 61 ++2.12378169E+01+1.39519596E-02-4.94539222E-06+7.86381389E-10-4.63925564E-14 2 +-1.92864584E+04-7.69636561E+01+2.55619708E+00+6.13504487E-02-5.23205391E-05 3 ++2.28208029E-08-4.02231508E-12-1.31353414E+04+2.21043799E+01+0.00000000E+00 4 +C3H52-1,3OOH 8/26/3 THRMC 3H 7O 4 0G 300.000 5000.000 1379.000 61 ++2.02817964E+01+1.48155431E-02-5.25503386E-06+8.35963453E-10-4.93308915E-14 2 +-1.80085066E+04-7.22688262E+01+4.12253742E+00+5.19553611E-02-3.83733727E-05 3 ++1.45851637E-08-2.29820536E-12-1.22759164E+04+1.48367359E+01+0.00000000E+00 4 +C3H5O1-2OOH-3 10/13 THERC 3H 6O 3 0G 300.000 5000.000 1432.000 31 ++1.57042382E+01+1.30255692E-02-4.23544254E-06+6.35555595E-10-3.60110207E-14 2 +-2.77269333E+04-5.51895464E+01-3.25001215E+00+6.65787151E-02-6.18859778E-05 3 ++2.84638649E-08-5.08511634E-12-2.22371240E+04+4.30381280E+01+0.00000000E+00 4 +C3H5O1-3OOH-2 10/13 THERC 3H 6O 3 0G 300.000 5000.000 1434.000 21 ++1.44493479E+01+1.36372560E-02-4.25836513E-06+6.20006211E-10-3.43451580E-14 2 +-2.77372360E+04-5.06099103E+01-4.43959178E+00+7.16532928E-02-7.15032351E-05 3 ++3.51737842E-08-6.63682938E-12-2.27250412E+04+4.56394038E+01+0.00000000E+00 4 +C3H6O1-2 A01/05C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 ++8.01491079E+00+1.73919953E-02-6.26027968E-06+1.01188256E-09-6.06239111E-14 2 +-1.51980838E+04-1.88279964E+01+3.42806676E+00+6.25176642E-03+6.13196311E-05 3 +-8.60387185E-08+3.51371393E-11-1.28446646E+04+1.04244994E+01-1.11564001E+04 4 +C3H6O1-3 A11/04C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 ++6.80716906E+00+1.88824545E-02-6.79082475E-06+1.09713919E-09-6.57154952E-14 2 +-1.36547629E+04-1.35382154E+01+5.15283752E+00-1.86401716E-02+1.29980652E-04 3 +-1.58629974E-07+6.20668783E-11-1.13243512E+04+4.73561224E+00-9.75233898E+03 4 +C3H5-SOOH C 3 H 6 O 2 G 298.0 6000.0 1000.0 1 + 1.17366777E+01 1.50781115E-02-5.22873766E-06 8.22569776E-10-4.83198810E-14 2 +-1.19051570E+04-3.21649975E+01 6.05480242E-03 5.72962550E-02-7.65094431E-05 3 + 6.36300985E-08-2.20626642E-11-8.82238404E+03 2.68572270E+01 4 +C3H6 8/12/15 C 3H 6 0 0G 298.000 6000.000 1000.000 01 ++6.59032304E+00+1.52592866E-02-5.30369441E-06+8.35510888E-10-4.91215549E-14 2 +-2.47481113E+02-1.15748238E+01-1.54606737E+00+4.36553128E-02-5.61392417E-05 3 ++4.98421927E-08-1.84798923E-11+2.07056233E+03+2.99232495E+01+0.00000000E+00 4 +C3H5-A 8/12/15 C 3H 5 0 0G 298.000 6000.000 1000.000 01 ++7.37604097E+00+1.23449782E-02-4.26463882E-06+6.69045835E-10-3.92202554E-14 2 ++1.77332960E+04-1.61758204E+01-3.32899442E+00+5.38423469E-02-7.65500752E-05 3 ++6.35512285E-08-2.14283003E-11+2.03420628E+04+3.68038362E+01+0.00000000E+00 4 +C3H5-S 8/12/15 C 3H 5 0 0G 300.000 5000.000 1390.000 11 ++7.95954498E+00+1.11163183E-02-3.75197834E-06+5.77246260E-10-3.32768957E-14 2 ++2.80567891E+04-1.79800372E+01+1.61793372E+00+2.44803904E-02-1.41856503E-05 3 ++4.16402233E-09-4.90904795E-13+3.04291037E+04+1.66341443E+01+0.00000000E+00 4 +C3H5-T 8/12/15 C 3H 5 0 0G 300.000 5000.000 1376.000 11 ++7.69949212E+00+1.17803985E-02-4.07791749E-06+6.38119222E-10-3.72229675E-14 2 ++2.61747145E+04-1.68305890E+01+2.29256998E+00+1.98527646E-02-6.42635654E-06 3 +-5.90016395E-10+5.05491095E-13+2.85773377E+04+1.39407124E+01+0.00000000E+00 4 +CC3H6 C 3H 6O 0 0G 200.000 6000.000 1000. 1 ++6.21663437E+00+1.65393591E-02-5.90075838E-06+9.48095199E-10-5.65661522E-14 2 ++2.95937491E+03-1.36041009E+01+2.83278674E+00-5.21028618E-03+9.29583210E-05 3 +-1.22753194E-07+4.99191366E-11+5.19520048E+03+1.08306333E+01+6.41047999E+03 4 +CH3CHCHO C 3H 5O 1 0G 300.000 5000.000 1424.000 21 ++1.06781476E+01+1.12805711E-02-3.89010759E-06+6.07617268E-10-3.54120848E-14 2 +-7.73234209E+03-3.24971238E+01+1.47166733E+00+2.69251618E-02-1.00248013E-05 3 +-1.13421435E-09+1.03416658E-12-4.04142023E+03+1.88722472E+01+0.00000000E+00 4 +CH3CHCO 03/03/95 THERMC 3H 4O 1 0G 300.000 5000.000 1400.00 41 ++1.00219123E+01+9.56966300E-03-3.26221644E-06+5.05231706E-10-2.92593257E-14 2 +-1.42482738E+04-2.77829973E+01+1.48380119E+00+3.22203013E-02-2.70250033E-05 3 ++1.20499164E-08-2.18365931E-12-1.15276540E+04+1.71552068E+01+0.00000000E+00 4 +C3H5O KPS12 C 3H 5O 1 0G 300.000 5000.000 1402.000 01 ++1.02638186E+01+1.17609932E-02-3.89837957E-06+5.92650815E-10-3.38867417E-14 2 ++7.25938472E+03-2.75108651E+01+8.24068673E-01+3.46749909E-02-2.51786795E-05 3 ++9.56781953E-09-1.48085302E-12+1.04203725E+04+2.28283070E+01+0.00000000E+00 4 +CH2CHOCH2 8/ 8/15 C 3H 5O 1 0G 300.000 5000.000 1384.000 21 ++1.20076931E+01+1.05055204E-02-3.69920541E-06+5.85629983E-10-3.44431587E-14 2 ++6.97311613E+03-3.75189859E+01+1.15350351E+00+3.51253596E-02-2.50071619E-05 3 ++9.00715632E-09-1.32376643E-12+1.08300872E+04+2.10606652E+01+0.00000000E+00 4 +AC4H7OOH 6/17/13 THERMC 4H 8O 2 0G 300.000 5000.000 1395.000 41 ++1.47661443E+01+2.12235231E-02-7.09403390E-06+1.08423759E-09-6.22145708E-14 2 +-1.35617411E+04-4.77449138E+01+1.33470633E+00+5.27831440E-02-3.58861360E-05 3 ++1.32495013E-08-2.06619289E-12-8.87891782E+03+2.43857336E+01+0.00000000E+00 4 +AC3H5OOH GOLDSMITH C 3H 6O 2 0G 298.0 6000.0 1000.000 31 ++1.20838649E+01+1.47946591E-02-5.13212591E-06+8.07504999E-10-4.74394983E-14 2 +-1.02184463E+04-3.36434791E+01+3.18124993E+00+4.35233041E-02-5.16277353E-05 3 ++4.32011427E-08-1.57714983E-11-7.63521503E+03+1.21725683E+01+0.00000000E+00 4 +C3H4-P T 2/90H 4 C 3 0 0 G 200.000 6000.00 1000.00 1 ++6.02524000E+00+1.13365420E-02-4.02233910E-06+6.43760630E-10-3.82996350E-14 2 ++1.96209420E+04-8.60437850E+00+2.68038690E+00+1.57996510E-02+2.50705960E-06 3 +-1.36576230E-08+6.61542850E-12+2.08023740E+04+9.87693510E+00+2.23020590E+04 4 +C3H4-A L 8/89C 3 H 4 0 0 G 200.000 6000.00 1000.00 1 ++6.31687220E+00+1.11337280E-02-3.96293780E-06+6.35642380E-10-3.78755400E-14 2 ++2.01174950E+04-1.09957660E+01+2.61304450E+00+1.21225750E-02+1.85398800E-05 3 +-3.45251490E-08+1.53350790E-11+2.15415670E+04+1.02261390E+01+2.29622670E+04 4 +C3H3 T 7/11C 3 H 3 0 0 G 200.000 6000.00 1000.000 1 ++7.14221719E+00+7.61902211E-03-2.67460030E-06+4.24914904E-10-2.51475443E-14 2 ++3.95709594E+04-1.25848690E+01+1.35110873E+00+3.27411291E-02-4.73827407E-05 3 ++3.76310220E-08-1.18541128E-11+4.07679941E+04+1.52058598E+01+4.22762135E+04 4 +CC3H4 T12/81C 3H 4 0 0G 300.000 5000.00 1000.00 1 ++6.69999310E+00+1.03573720E-02-3.45511670E-06+5.06529490E-10-2.66822760E-14 2 ++3.01990510E+04-1.33787700E+01-2.46210470E-02+2.31972150E-02-1.84743570E-06 3 +-1.59275930E-08+8.68461550E-12+3.23341370E+04+2.27297620E+01+3.33272800E+04 4 +C3H2 T12/00C 3 H 2 0 0 G 200.000 6000.00 1000.00 1 ++6.67324762E+00+5.57728845E-03-1.99180164E-06+3.20289156E-10-1.91216272E-14 2 ++7.57571184E+04-9.72894405E+00+2.43417332E+00+1.73013063E-02-1.18294047E-05 3 ++1.02756396E-09+1.62626314E-12+7.69074892E+04+1.21012230E+01+7.83005132E+04 4 +H2CCC(S) 0C 3H 2 0 0G 200.000 5000.000 1500.00 0 1 ++6.48887620E+00+5.31127890E-03-1.78094900E-06+2.72526420E-10-1.56195900E-14 2 ++6.36618640E+04-1.00642830E+01+3.72297260E+00+9.25898540E-03-2.30061910E-06 3 +-1.02008080E-09+4.53743570E-13+6.48772890E+04+5.68659360E+00+0.00000000E+00 4 +C3H2(S) 0C 3H 2 0 0G 200.000 5000.000 900.00 0 1 ++7.76425700E+00+4.71127740E-03-1.61706370E-06+2.54724060E-10-1.50385720E-14 2 ++6.68496720E+04-1.50985490E+01+5.29764820E+00+1.69874660E-02-2.42665170E-05 3 ++1.86536810E-08-5.57630010E-12+6.72404660E+04-3.75400410E+00+0.00000000E+00 4 +C3H2C 0C 3H 2 0 0G 200.000 5000.000 1500.00 0 1 ++6.56326800E+00+5.23632560E-03-1.75448300E-06+2.68661060E-10-1.54285090E-14 2 ++5.65146180E+04-1.20006070E+01+1.12958880E+00+1.72874010E-02-1.13668230E-05 3 ++3.45692960E-09-3.66159510E-13+5.84190800E+04+1.73314480E+01+0.00000000E+00 4 +PC3H4OH-1 9/25/15 C 3H 5O 1 0G 300.000 5000.000 1403.000 21 ++1.09468986E+01+1.04014540E-02-3.44082448E-06+5.22105632E-10-2.98049266E-14 2 ++4.11530600E+03-3.11161699E+01+2.07150195E+00+3.50016810E-02-3.01922013E-05 3 ++1.38467853E-08-2.55380109E-12+6.81914209E+03+1.51916605E+01+0.00000000E+00 4 +PC3H4OH-2 4/ 2/13 THERMC 3H 5O 1 0G 300.000 5000.000 1403.000 21 ++1.07164095E+01+1.06066461E-02-3.51374060E-06+5.33713932E-10-3.04901511E-14 2 ++4.98486803E+03-2.98329329E+01+1.42757363E+00+3.64825569E-02-3.18007132E-05 3 ++1.46914605E-08-2.72331227E-12+7.80342663E+03+1.85890339E+01+0.00000000E+00 4 +PC3H4OH-3 9/25/15 C 3H 5O 1 0G 300.000 5000.000 1378.000 11 ++1.15297558E+01+1.14381097E-02-4.04415495E-06+6.41949269E-10-3.78242456E-14 2 +-3.45486444E+03-3.65385497E+01+4.06368169E-01+3.70231405E-02-2.72202689E-05 3 ++1.05783475E-08-1.73632514E-12+5.27160824E+02+2.34781848E+01+0.00000000E+00 4 +SC3H4OH 3/28/13 C 3H 5O 1 0G 300.000 5000.000 1407.000 21 ++1.20968484E+01+9.43976596E-03-3.10773897E-06+4.69609188E-10-2.67165710E-14 2 +-3.85854894E+02-3.76795997E+01+1.72870561E+00+4.41015870E-02-4.72013860E-05 3 ++2.52073596E-08-5.13375710E-12+2.22720503E+03+1.43928257E+01+0.00000000E+00 4 +C3H3O 2/17/14 CZHOUH 3C 3O 1 G 298.150 2000.000 1000.00 1 ++4.19355696E+00+1.95625103E-02-1.22336450E-05+3.90615061E-09-5.08539231E-13 2 ++3.14931737E+04+5.03216224E+00+8.75023836E-01+3.51184068E-02-3.89901356E-05 3 ++2.40255750E-08-6.10883631E-12+3.20427921E+04+2.04717253E+01+0.00000000E+00 4 +C3H3O2H 1/31/13 C 3H 4O 2 0G 300.000 5000.000 1385.000 31 ++1.38152174E+01+8.62174763E-03-3.06710006E-06+4.88874247E-10-2.88888385E-14 2 ++6.29182941E+03-4.39151257E+01+1.09787313E+00+4.22717882E-02-3.83969355E-05 3 ++1.77405069E-08-3.27674312E-12+1.03592314E+04+2.30651783E+01+0.00000000E+00 4 +C2HCHO 1/31/13 C 3H 2O 1 0G 300.000 5000.000 2012.000 11 ++7.99952054E+00+7.07825497E-03-2.63086819E-06+4.33073185E-10-2.62003284E-14 2 ++8.71863156E+03-1.57226237E+01+4.20776611E+00+1.34382727E-02-5.15442099E-06 3 +-2.24570818E-11+2.74111284E-13+1.02117375E+04+5.43871873E+00+0.00000000E+00 4 +NC3H7OH 3/22/16 THERMC 3H 8O 1 0G 300.000 5000.000 1403.000 11 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.12833724E+01+1.71531932E-02-5.56084500E-06+8.32706677E-10-4.71118622E-14 2 +-3.64174301E+04-3.37180466E+01+5.70007484E-02+4.17375704E-02-2.49234034E-05 3 ++7.16029301E-09-7.25069606E-13-3.24306821E+04+2.70290017E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 10/ 2/15 C 3H 7O 1 0G 300.000 5000.000 1388.000 31 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-1 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1388.000 31 ! PAWEL ADDED PROPONAL 11/03/2016 ++1.14795375E+01+1.45881429E-02-4.88359380E-06+7.47606975E-10-4.29608360E-14 2 +-1.46832088E+04-3.36825807E+01+1.13614529E+00+3.68850655E-02-2.24073579E-05 3 ++6.62398992E-09-7.32206246E-13-1.09273174E+04+2.24919343E+01+0.00000000E+00 4 +C3H6OH1-2 9/ 1/12 C 3H 7O 1 0G 300.000 5000.000 1395.000 31 ++1.00338281E+01+1.60227373E-02-5.41658448E-06+8.34191172E-10-4.81215988E-14 2 +-1.27912397E+04-2.39034395E+01+5.05207596E-01+3.63869988E-02-2.15530901E-05 3 ++6.45584786E-09-7.71267046E-13-9.26980840E+03+2.79804349E+01+0.00000000E+00 4 +C3H6OH1-3 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1398.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.12537269E+01+1.48842686E-02-5.00124819E-06+7.67003856E-10-4.41140957E-14 2 +-1.10522005E+04-3.16714219E+01+2.53522975E+00+3.42021055E-02-2.11910432E-05 3 ++6.89184707E-09-9.29272171E-13-7.89969902E+03+1.55562988E+01+0.00000000E+00 4 +NC3H7O 8/12/15 C 3H 7O 1 0G 300.000 5000.000 1386.000 21 ++1.15279177E+01+1.53775991E-02-5.23946272E-06+8.11382512E-10-4.69927603E-14 2 +-9.85099867E+03-3.54233008E+01+2.57486880E+00+3.07100600E-02-1.20048836E-05 3 ++3.40807108E-12+7.25275283E-13-6.20913350E+03+1.45966401E+01+0.00000000E+00 4 +NC3H7O 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1373.000 31 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.20474234E+01+1.49751431E-02-5.20322995E-06+8.16418111E-10-4.77188024E-14 2 +-1.01623631E+04-3.85989654E+01+2.49889328E+00+3.08482157E-02-1.17519191E-05 3 +-2.91153414E-10+7.87069067E-13-6.19430400E+03+1.49795637E+01+0.00000000E+00 4 +C3H5OH T06/10C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 ++8.72477114E+00+1.63942712E-02-5.90852993E-06+9.53262253E-10-5.70318010E-14 2 +-1.90496618E+04-1.97198674E+01+3.15011905E+00+1.28538274E-02+4.28438434E-05 3 +-6.67818707E-08+2.80408237E-11-1.66413668E+04+1.35066359E+01-1.48710589E+04 4 +SC3H5OH 2/ 3/ 9 C 3H 6O 1 0G 300.000 5000.000 1404.000 21 ++1.11222064E+01+1.27745410E-02-4.25315532E-06+6.48216484E-10-3.71190850E-14 2 +-2.36690795E+04-3.41335182E+01-3.53977226E-02+4.34969453E-02-3.74479918E-05 3 ++1.70906074E-08-3.13775054E-12-2.02502608E+04+2.41528201E+01+0.00000000E+00 4 +CH2CCH2OH 9/ 8/95 THERMC 3H 5O 1 0G 300.000 5000.000 1372.00 21 ++9.70702027E+00+1.13972660E-02-3.77993962E-06+5.75209277E-10-3.29229125E-14 2 ++9.13212884E+03-2.25012933E+01+2.88422544E+00+2.42428071E-02-1.14152268E-05 3 ++1.71775334E-09+1.42177454E-13+1.17935615E+04+1.52102335E+01+0.00000000E+00 4 +HOC3H6O2 9/ 1/12 C 3H 7O 3 0G 300.000 5000.000 1407.000 41 ++1.56948113E+01+1.57703692E-02-5.30501726E-06+8.14307835E-10-4.68666193E-14 2 +-3.24540840E+04-5.06084117E+01+2.84960487E+00+4.77244552E-02-3.60392974E-05 3 ++1.43479922E-08-2.33507634E-12-2.82106103E+04+1.76478537E+01+0.00000000E+00 4 +IC3H7OH 3/22/16 THERMC 3H 8O 1 0G 300.000 5000.000 1386.000 21 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.25041367E+01+1.62138229E-02-5.35019502E-06+8.11483646E-10-4.63435081E-14 2 +-3.89975520E+04-4.25158566E+01+2.53082165E-01+4.17885514E-02-2.38155431E-05 3 ++5.85131023E-09-3.55868677E-13-3.45269684E+04+2.42125060E+01+0.00000000E+00 4 +C3H6OH2-1 8/ 9/ 4 THERMC 3H 7O 1 0G 300.000 5000.000 1392.000 31 ++1.12222277E+01+1.36444398E-02-4.51406709E-06+7.10523275E-10-4.22690392E-14 2 +-1.75350136E+04-3.18911926E+01+1.09670360E+00+3.80727565E-02-2.75022497E-05 3 ++1.07477493E-08-1.74895773E-12-1.40764487E+04+2.22475799E+01+0.00000000E+00 4 +TC3H6OH 8/ 9/ 4 THERMC 3H 7O 1 0G 300.000 5000.000 1392.000 31 ++1.12222277E+01+1.36444398E-02-4.51406709E-06+7.10523275E-10-4.22690392E-14 2 +-1.75350136E+04-3.18911926E+01+1.09670360E+00+3.80727565E-02-2.75022497E-05 3 ++1.07477493E-08-1.74895773E-12-1.40764487E+04+2.22475799E+01+0.00000000E+00 4 +TC3H6OH 3/22/16 THERMC 3H 7O 1 0G 300.000 5000.000 1395.000 21 ! PAWEL ADDED PROPONAL 27/06/2016 ++1.11459258E+01+1.48039838E-02-4.85169467E-06+7.31732890E-10-4.16009558E-14 2 +-1.67131356E+04-3.26731509E+01+2.20099551E+00+3.52032645E-02-2.24264295E-05 3 ++7.53741947E-09-1.04152802E-12-1.35671134E+04+1.55256038E+01+0.00000000E+00 4 +IC3H7O 8/12/15 C 3H 7O 1 0G 300.000 5000.000 1527.000 21 ++1.19648494E+01+1.42943974E-02-4.71413211E-06+7.14027066E-10-4.07161162E-14 2 +-1.17519389E+04-3.88860959E+01+2.36108410E+00+3.45650027E-02-1.94579631E-05 3 ++4.71536901E-09-2.64704937E-13-8.28791395E+03+1.33112436E+01+0.00000000E+00 4 +IC3H5OH 8/ 1/95 THERMC 3H 6O 1 0G 300.000 5000.000 1374.00 21 ++1.07381025E+01+1.31698194E-02-4.41529622E-06+6.77009837E-10-3.89608901E-14 2 +-2.47298321E+04-3.13634050E+01+1.58376391E+00+3.16215366E-02-1.73664942E-05 3 ++4.18927663E-09-2.79899620E-13-2.12643496E+04+1.88313766E+01+0.00000000E+00 4 +CH3COCH3 8/12/15 C 3H 6O 1 0G 300.000 5000.000 1394.000 21 ++8.87619308E+00+1.45700263E-02-4.84823280E-06+7.38614777E-10-4.22831194E-14 2 +-3.06046242E+04-2.12730484E+01+2.20008426E+00+2.74019559E-02-1.31342003E-05 3 ++2.57150371E-09-6.21509091E-14-2.79933966E+04+1.55883508E+01+0.00000000E+00 4 +CH3COCH2 2/14/13 THERMC 3H 5O 1 0G 300.000 5000.000 1387.000 21 ++1.09524298E+01+1.11458668E-02-3.86262877E-06+6.05088857E-10-3.53293362E-14 2 +-9.60833727E+03-3.15622776E+01+1.13381826E+00+3.25095045E-02-2.10424651E-05 3 ++6.64421151E-09-8.12618901E-13-6.04868361E+03+2.17158655E+01+0.00000000E+00 4 +CH3COCH2O2 2/14/13 THERMC 3H 5O 3 0G 300.000 5000.000 1397.000 31 ++1.65756401E+01+1.06465489E-02-3.61368681E-06+5.59053564E-10-3.23832271E-14 2 +-2.42541401E+04-5.45304899E+01+1.19378141E+00+4.98027161E-02-4.17999508E-05 3 ++1.74527607E-08-2.88198761E-12-1.93244224E+04+2.67877493E+01+0.00000000E+00 4 +CH3COCH2O 2/ 8/13 THERMC 3H 5O 2 0G 300.000 5000.000 2002.000 21 ++9.84061707E+00+1.59181106E-02-5.85164644E-06+9.56160073E-10-5.75477263E-14 2 +-2.11214823E+04-2.12330791E+01+5.85960137E+00+1.78954926E-02+7.41506398E-07 3 +-5.40032753E-09+1.47393197E-12-1.90714739E+04+2.70987883E+00+0.00000000E+00 4 +C3KET21 2/14/13 THERMC 3H 6O 3 0G 300.000 5000.000 1394.000 41 ++1.75768076E+01+1.20311704E-02-4.11633942E-06+6.40149366E-10-3.72127562E-14 2 +-4.15502347E+04-6.09097100E+01-8.74352903E-01+6.12501498E-02-5.51474542E-05 3 ++2.48491014E-08-4.42613472E-12-3.58060819E+04+3.59306224E+01+0.00000000E+00 4 +C2H3CHO KPS12 C 3H 4O 1 0G 300.000 5000.000 1398.000 01 ++9.99155394E+00+9.82348001E-03-3.31203088E-06+5.09524422E-10-2.93821890E-14 2 +-1.25303509E+04-2.85168883E+01+7.33844455E-01+3.17482671E-02-2.29599468E-05 3 ++8.42104232E-09-1.23613478E-12-9.38473548E+03+2.10308851E+01+0.00000000E+00 4 +C2H3CO KPS12 C 3H 3O 1 0G 300.000 5000.000 1395.000 01 ++8.86032735E+00+8.48985205E-03-2.90350080E-06+4.50763986E-10-2.61524281E-14 2 ++7.73489171E+03-2.06978792E+01+1.65335195E+00+2.57402596E-02-1.89009911E-05 3 ++7.29174972E-09-1.16083226E-12+1.02020654E+04+1.78705872E+01+0.00000000E+00 4 +C2H5CHO 8/12/15 C 3H 6O 1 0G 300.000 5000.000 1449.000 21 ++1.06224453E+01+1.35569132E-02-4.60754771E-06+7.12755462E-10-4.12631683E-14 2 +-2.78692266E+04-3.16628752E+01+2.18895588E+00+2.58289987E-02-6.04170058E-06 3 +-3.70702654E-09+1.57131095E-12-2.42671146E+04+1.61496330E+01+0.00000000E+00 4 +C2H5CO A10/04C 3 H 5 O 1 0 G 200.000 6000.00 1000.00 1 ++6.52325448E+00+1.54211952E-02-5.50898157E-06+8.85889862E-10-5.28846399E-14 2 +-7.19631634E+03-5.19862218E+00+6.25722402E+00-9.17612184E-03+7.61190493E-05 3 +-9.05514997E-08+3.46198215E-11-5.91616484E+03+2.23330599E+00-3.94851891E+03 4 +CH2CH2CHO C 3H 5O 1 0G 300.000 5000.000 1437.000 21 ++1.00673122E+01+1.14971005E-02-3.90137798E-06+6.03029101E-10-3.48958224E-14 2 +-2.75080876E+03-2.58818404E+01+2.55799036E+00+2.23391941E-02-4.89741478E-06 3 +-3.58874384E-09+1.47175030E-12+4.53127696E+02+1.67016285E+01+0.00000000E+00 4 +C4H10 8/12/15 C 4H 10 0 0G 300.000 5000.000 1392.000 31 ++1.24923813E+01+2.15951935E-02-7.34277611E-06+1.13529859E-09-6.56730149E-14 2 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+-6.59724022E+04-8.48522697E+01+2.13332105E+00+6.69840817E-02-5.19672275E-05 3 ++2.03864253E-08-3.22074763E-12-5.90962942E+04+2.40964870E+01+0.00000000E+00 4 +C4H6OHOOH1-2-3 C 4H 8O 3 0G 300.000 5000.000 1403.000 51 ++2.32793098E+01+1.38280934E-02-4.61330737E-06+7.05319574E-10-4.05174739E-14 2 +-4.26348237E+04-9.51979841E+01-2.88475927E+00+9.16099207E-02-9.37152074E-05 3 ++4.66406895E-08-8.92736049E-12-3.52899912E+04+3.92851633E+01+0.00000000E+00 4 +SC2H2OH 9/25/15 C 2H 3O 1 0G 300.000 5000.000 1410.000 11 ++7.99235139E+00+5.83109353E-03-1.89242965E-06+2.83129118E-10-1.59933287E-14 2 ++9.51237374E+03-1.62058375E+01+1.63791895E+00+2.64968839E-02-2.74821415E-05 3 ++1.43110557E-08-2.85794966E-12+1.11467016E+04+1.58714777E+01+0.00000000E+00 4 +CH2COHCO 9/25/15 C 3H 3O 2 0G 300.000 5000.000 1411.000 11 ++1.31285142E+01+6.17948608E-03-1.93387986E-06+2.81892606E-10-1.56244314E-14 2 +-1.93507932E+04-4.22958094E+01+1.24341370E+00+4.71484739E-02-5.44200189E-05 3 ++2.95970356E-08-6.01447282E-12-1.65555219E+04+1.68301276E+01+0.00000000E+00 4 +PC4H8OH-1 C 4H 9O 1 0G 300.000 5000.000 1392.000 41 ++1.47813217E+01+1.89692972E-02-6.38671427E-06+9.81341181E-10-5.65332084E-14 2 +-1.88487062E+04-4.98892364E+01+7.72566991E-01+5.00429367E-02-3.20163534E-05 3 ++1.02913291E-08-1.30709217E-12-1.38421800E+04+2.58928300E+01+0.00000000E+00 4 +PC4H8OH-2 C 4H 9O 1 0G 300.000 5000.000 1396.000 41 ++1.47198620E+01+1.93691825E-02-6.59356634E-06+1.02018538E-09-5.90410746E-14 2 +-1.53023402E+04-4.85296396E+01+1.89476538E+00+4.87803114E-02-3.26702980E-05 3 ++1.17119949E-08-1.77100238E-12-1.07455371E+04+2.06226225E+01+0.00000000E+00 4 +PC4H8OH-3 C 4H 9O 1 0G 300.000 5000.000 1398.000 41 ++1.45944628E+01+1.92223378E-02-6.48868808E-06+9.98309067E-10-5.75488987E-14 2 +-1.52392636E+04-4.85127747E+01+2.21685429E+00+4.71340178E-02-3.04254756E-05 3 ++1.03165429E-08-1.45043599E-12-1.08208508E+04+1.83497891E+01+0.00000000E+00 4 +PC4H8OH-4 C 4H 9O 1 0G 300.000 5000.000 1401.000 41 ++1.41519859E+01+1.96439700E-02-6.64537615E-06+1.02402720E-09-5.91001981E-14 2 +-1.56141213E+04-4.50604102E+01-6.95634735E-02+5.20263179E-02-3.44849029E-05 3 ++1.17704221E-08-1.63047436E-12-1.06053581E+04+3.15909567E+01+0.00000000E+00 4 +PC4H8OH-2O2 C 4H 9O 3 0G 300.000 5000.000 1407.000 51 ++1.90513685E+01+2.00624257E-02-6.76970282E-06+1.04136985E-09-6.00271674E-14 2 +-3.65966815E+04-6.71202048E+01+1.97780900E+00+6.25692373E-02-4.76730210E-05 3 ++1.90561997E-08-3.10596799E-12-3.09625439E+04+2.35880251E+01+0.00000000E+00 4 +SQC4H8OP C 4H 9O 3 0G 300.000 5000.000 1421.000 51 ++2.02482113E+01+1.90403096E-02-6.41818812E-06+9.86791658E-10-5.68666168E-14 2 +-2.70686177E+04-7.43734665E+01+3.92966105E+00+5.67740736E-02-3.88077818E-05 3 ++1.31554059E-08-1.72822772E-12-2.14649445E+04+1.32313419E+01+0.00000000E+00 4 +SQC4H7OHP-4 C 4H 9O 3 0G 300.000 5000.000 1410.000 61 ++1.99207495E+01+1.89422879E-02-6.39488327E-06+9.84231371E-10-5.67606301E-14 2 +-2.89250584E+04-7.01061222E+01+1.44518283E+00+6.52944119E-02-5.10380130E-05 3 ++2.05238910E-08-3.32050656E-12-2.29059890E+04+2.78546218E+01+0.00000000E+00 4 +CY(CCCO)COH C 4H 8O 2 0G 300.000 5000.000 1396.000 21 ++1.34636332E+01+2.28745777E-02-9.93619553E-06+1.89605197E-09-1.26466856E-13 2 +-3.96396606E+04-4.51064489E+01-6.97589766E+00+7.98392838E-02-7.11131714E-05 3 ++3.16611877E-08-5.61324136E-12-3.35777839E+04+6.12093340E+01+0.00000000E+00 4 +NC4KET21OH C 4H 8O 2 0G 300.000 5000.000 1507.000 41 ++1.52252911E+01+1.86615017E-02-6.30658772E-06+9.72355897E-10-5.61770184E-14 2 +-5.34759661E+04-5.00397269E+01+5.46677192E+00+3.01119974E-02-2.59548850E-06 3 +-7.61700554E-09+2.55573161E-12-4.89909104E+04+6.33307684E+00+0.00000000E+00 4 +C2H5CHOHCO C 4H 7O 2 0G 300.000 5000.000 1389.000 41 ++1.82917246E+01+1.48007410E-02-5.24974573E-06+8.35220286E-10-4.92942253E-14 2 +-3.36703722E+04-7.12363783E+01-2.44749259E+00+6.46308488E-02-5.10457937E-05 3 ++1.99850773E-08-3.12214490E-12-2.66670442E+04+3.95566556E+01+0.00000000E+00 4 +C2H4COCH2OH C 4H 7O 2 0G 300.000 5000.000 1462.000 41 ++1.40828195E+01+1.76833414E-02-6.09759192E-06+9.52794521E-10-5.55571628E-14 2 +-3.37518398E+04-4.08944306E+01+7.98874348E+00+1.41152447E-02+1.86299924E-05 3 +-1.99223089E-08+5.12983835E-12-2.98706372E+04-1.87192030E+00+0.00000000E+00 4 +CH3COCHO C 3H 4O 2 0G 300.000 5000.000 1381.000 21 ++1.14371190E+01+1.06773624E-02-3.68967757E-06+5.77006752E-10-3.36532201E-14 2 +-3.78079398E+04-3.25054087E+01+2.08731049E+00+3.09032484E-02-1.98794164E-05 3 ++6.26174519E-09-7.69945504E-13-3.43989451E+04+1.82839639E+01+0.00000000E+00 4 +C4H71-1OH C 4H 8O 1 0G 300.000 5000.000 1402.000 31 ++1.42586569E+01+1.71932504E-02-5.74956414E-06+8.79089774E-10-5.04586493E-14 2 +-2.78051048E+04-4.96581579E+01-4.65981165E-01+5.56573217E-02-4.50578305E-05 3 ++1.93726056E-08-3.38967639E-12-2.31007894E+04+2.79744544E+01+0.00000000E+00 4 +C4H71-4OH C 4H 8O 1 0G 300.000 5000.000 1396.000 31 ++1.33437331E+01+1.82063693E-02-6.15150719E-06+9.47318576E-10-5.46543216E-14 2 +-2.48479001E+04-4.27998774E+01-2.12276307E-01+4.86358034E-02-3.17241965E-05 3 ++1.04986646E-08-1.39007078E-12-2.00365173E+04+3.04092052E+01+0.00000000E+00 4 +C4H72-1OH C 4H 8O 1 0G 300.000 5000.000 1367.000 31 ++1.32893235E+01+1.93843938E-02-6.80733358E-06+1.07559847E-09-6.31698641E-14 2 +-2.58627911E+04-4.34782359E+01+2.94637661E+00+3.45852975E-02-1.10024787E-05 3 +-1.33281467E-09+9.54964043E-13-2.12241816E+04+1.55037145E+01+0.00000000E+00 4 +C4H71-2OH C 4H 8O 1 0G 300.000 5000.000 1404.000 31 ++1.50658194E+01+1.65276030E-02-5.52197706E-06+8.43591643E-10-4.83870716E-14 2 +-2.99737946E+04-5.53405024E+01-1.28560619E+00+6.35758020E-02-5.85328191E-05 3 ++2.80452715E-08-5.32187122E-12-2.51538600E+04+2.93802791E+01+0.00000000E+00 4 +C4H63,1-2OH C 4H 7O 1 0G 300.000 5000.000 1404.000 21 ++1.46899596E+01+1.48008021E-02-4.94483770E-06+7.55542892E-10-4.33461574E-14 2 +-1.29448240E+04-5.45653093E+01-1.58903600E+00+6.17722944E-02-5.78263835E-05 3 ++2.78090017E-08-5.26779799E-12-8.17977186E+03+2.96999338E+01+0.00000000E+00 4 +C4H64,2-1OH C 4H 7O 1 0G 300.000 5000.000 1391.000 21!CWZ UPDATES ++1.41572617E+01+1.51593460E-02-5.06194661E-06+7.74219003E-10-4.44825487E-14 2 +-6.99410675E+03-4.76128315E+01-7.57727592E-01+4.98662425E-02-3.52717214E-05 3 ++1.24304234E-08-1.72237947E-12-1.88378754E+03+3.24005872E+01+0.00000000E+00 4 +C4H63,1-1OH C 4H 7O 1 0G 300.000 5000.000 1401.000 21 ++1.38675222E+01+1.54795810E-02-5.17720236E-06+7.91828077E-10-4.54656891E-14 2 +-1.07655481E+04-4.87820652E+01-5.96640682E-01+5.31885124E-02-4.34791765E-05 3 ++1.86514084E-08-3.23780972E-12-6.15543596E+03+2.74734171E+01+0.00000000E+00 4 +C4H5OH-13 9/24/15 C 4H 6O 1 0G 300.000 5000.000 1405.000 21 ++1.40975061E+01+1.29826578E-02-4.36356696E-06+6.69260196E-10-3.84920001E-14 2 +-1.41099189E+04-4.94340793E+01-1.60022758E+00+6.12386329E-02-6.18933585E-05 3 ++3.14927455E-08-6.20396658E-12-9.77435172E+03+3.08328186E+01+0.00000000E+00 4 +SQC4H7OHP-4O2 C 4H 9O 5 0G 300.000 5000.000 1402.000 71 ++2.35936348E+01+2.08588461E-02-7.13602285E-06+1.10820581E-09-6.43133049E-14 2 +-4.78452356E+04-8.49505816E+01+2.62618431E+00+7.26812595E-02-5.64956508E-05 3 ++2.25892409E-08-3.65246549E-12-4.08999596E+04+2.65615323E+01+0.00000000E+00 4 +PQC4H7OHS-3O2 C 4H 9O 5 0G 300.000 5000.000 1414.000 71 ++2.46607662E+01+1.92947770E-02-6.45433722E-06+9.87246207E-10-5.66889630E-14 2 +-4.98467067E+04-9.10424907E+01+2.90986916E+00+7.76596028E-02-6.68513896E-05 3 ++2.93627835E-08-5.12008013E-12-4.31551961E+04+2.29130715E+01+0.00000000E+00 4 +NC4KET24OH-1 C 4H 8O 4 0G 300.000 5000.000 1672.000 61 ++1.76639507E+01+2.38921914E-02-8.87612081E-06+1.46065294E-09-8.83476797E-14 2 +-6.36561283E+04-5.60405234E+01+7.17383002E+00+3.72830917E-02-7.30000099E-06 3 +-5.42423663E-09+1.94298976E-12-5.91469605E+04+3.98040888E+00+0.00000000E+00 4 +NC4KET24OH-3 C 4H 8O 4 0G 300.000 5000.000 1392.000 61 ++2.02237496E+01+1.94540798E-02-6.73928381E-06+1.05529414E-09-6.15931037E-14 2 +-6.68651215E+04-6.99676945E+01+2.60979522E+00+6.11530456E-02-4.50409252E-05 3 ++1.73313054E-08-2.75573967E-12-6.07708447E+04+2.44892030E+01+0.00000000E+00 4 +C4H6OHOOH1-4-3 C 4H 8O 3 0G 300.000 5000.000 1398.000 51 ++2.15163584E+01+1.55811846E-02-5.27569793E-06+8.14810620E-10-4.71424652E-14 2 +-3.74825726E+04-8.24101150E+01-1.90016482E+00+7.72727339E-02-6.79667571E-05 3 ++2.98158102E-08-5.16343458E-12-3.01649655E+04+4.06810164E+01+0.00000000E+00 4 +C4H6OHOOH1-4-3 C 4H 8O 3 0G 300.000 5000.000 1398.000 51 ++2.15163584E+01+1.55811846E-02-5.27569793E-06+8.14810620E-10-4.71424652E-14 2 +-3.74825726E+04-8.24101150E+01-1.90016482E+00+7.72727339E-02-6.79667571E-05 3 ++2.98158102E-08-5.16343458E-12-3.01649655E+04+4.06810164E+01+0.00000000E+00 4 +C4H6OHOOH1-4-3 C 4H 8O 3 0G 300.000 5000.000 1398.000 51 ++2.15163584E+01+1.55811846E-02-5.27569793E-06+8.14810620E-10-4.71424652E-14 2 +-3.74825726E+04-8.24101150E+01-1.90016482E+00+7.72727339E-02-6.79667571E-05 3 ++2.98158102E-08-5.16343458E-12-3.01649655E+04+4.06810164E+01+0.00000000E+00 4 +C4H6OHOOH1-4-3 C 4H 8O 3 0G 300.000 5000.000 1398.000 51 ++2.15163584E+01+1.55811846E-02-5.27569793E-06+8.14810620E-10-4.71424652E-14 2 +-3.74825726E+04-8.24101150E+01-1.90016482E+00+7.72727339E-02-6.79667571E-05 3 ++2.98158102E-08-5.16343458E-12-3.01649655E+04+4.06810164E+01+0.00000000E+00 4 +C4H6OHOOH1-4-3 C 4H 8O 3 0G 300.000 5000.000 1398.000 51 ++2.15163584E+01+1.55811846E-02-5.27569793E-06+8.14810620E-10-4.71424652E-14 2 +-3.74825726E+04-8.24101150E+01-1.90016482E+00+7.72727339E-02-6.79667571E-05 3 ++2.98158102E-08-5.16343458E-12-3.01649655E+04+4.06810164E+01+0.00000000E+00 4 +C4H6OHOOH1-4-3 C 4H 8O 3 0G 300.000 5000.000 1398.000 51 ++2.15163584E+01+1.55811846E-02-5.27569793E-06+8.14810620E-10-4.71424652E-14 2 +-3.74825726E+04-8.24101150E+01-1.90016482E+00+7.72727339E-02-6.79667571E-05 3 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5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 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1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 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++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 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1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1385.000 11 ++1.39299886E+01+1.13228814E-02-3.87393567E-06+6.02378620E-10-3.50120301E-14 2 +-2.39589898E+03-4.79026849E+01+4.51553480E-01+4.37530418E-02-3.37273602E-05 3 ++1.31111496E-08-2.04732021E-12+2.14943141E+03+2.40835867E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 ++4.28822305E+03-4.47690775E+01-4.93209912E-01+5.26550104E-02-5.15159642E-05 3 ++2.57409661E-08-5.03442115E-12+8.26367547E+03+2.61133171E+01+0.00000000E+00 4 +CH2CHCHCHO C 4H 5O 1 0G 300.000 5000.000 1400.000 11 ++1.32551859E+01+1.19066619E-02-4.06547591E-06+6.30312610E-10-3.65301442E-14 2 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21 ++1.64522106E+01+1.16956821E-02-4.08000295E-06+6.41912007E-10-3.75906771E-14 2 ++1.25380689E+04-5.87190920E+01+6.12413489E-01+5.52512502E-02-5.12447815E-05 3 ++2.41307414E-08-4.50077091E-12+1.74115237E+04+2.40736828E+01+0.00000000E+00 4 +C2H3CHOHCH2 C 4H 7O 1 0G 300.000 5000.000 1382.000 31 ++1.44787895E+01+1.56397705E-02-5.47239981E-06+8.62563884E-10-5.05719495E-14 2 +-1.47613624E+03-4.69553537E+01+2.30466478E+00+4.41216304E-02-3.23935804E-05 3 ++1.31499701E-08-2.29928167E-12+2.89743860E+03+1.86657957E+01+0.00000000E+00 4 +C2H3CHOHCH2OO C 4H 7O 3 0G 300.000 5000.000 1389.000 41 ++1.83530129E+01+1.69514703E-02-5.91054392E-06+9.29544125E-10-5.44175546E-14 2 +-2.07620807E+04-6.33248942E+01+1.85132718E+00+5.68751205E-02-4.37973133E-05 3 ++1.77010151E-08-2.95624741E-12-1.51170708E+04+2.48996326E+01+0.00000000E+00 4 +C4H6OH1-4OOH 10/16 C 4H 8O 3 0G 300.000 5000.000 1391.000 51 + 1.93445152E+01 1.82185729E-02-6.34491630E-06 9.97097673E-10-5.83420009E-14 2 +-3.79952136E+04-6.88144861E+01 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300.000 5000.000 1389.000 71 + 2.37938036E+01 1.63846860E-02-5.76911110E-06 9.13313993E-10-5.37158479E-14 2 +-2.98477456E+04-8.42153079E+01 3.64255921E+00 6.68210812E-02-5.52639509E-05 3 + 2.34596615E-08-4.03883583E-12-2.31592732E+04 2.28638284E+01 4 +C4H5OJ1-2,4OOH 10/16 C 4H 7O 5 0G 300.000 5000.000 1392.000 61 + 2.59610037E+01 1.50317787E-02-5.31796267E-06 8.44637677E-10-4.97916701E-14 2 +-2.60964572E+04-9.93170329E+01 4.33801022E+00 6.85025374E-02-5.62798005E-05 3 + 2.30600805E-08-3.77375439E-12-1.89425384E+04 1.56651703E+01 4 +C3H3OHCHO1-2OOH C 4H 6O 4 0G 300.000 5000.000 1671.000 51 + 2.01194396E+01 1.68368880E-02-6.36172689E-06 1.05867042E-09-6.45335884E-14 2 +-4.78792303E+04-7.27686560E+01 1.79127621E+00 5.72787740E-02-3.75143238E-05 3 + 1.08389158E-08-1.07752428E-12-4.16873725E+04 2.59257566E+01 4 +C3H4CH2OH-3O C 4H 7O 2 0G 300.000 5000.000 1384.000 31 ++1.67237902E+01+1.62893097E-02-5.69978133E-06+8.98524197E-10-5.26886310E-14 2 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2.40246806E-12-2.84547220E+04 2.22890748E+01 4 +C3H3OH 11/ 9/16 C 3H 4O 1 0G 300.000 5000.000 1409.000 11 + 1.07170529E+01 8.56985387E-03-2.82907434E-06 4.28605740E-10-2.44382142E-14 2 +-1.98468165E+03-3.12883184E+01 6.64863235E-01 3.90790884E-02-3.85723070E-05 3 + 1.92354298E-08-3.72429095E-12 8.00157434E+02 2.01988440E+01 4 +CDY(COCC)OH 9/16 C 4H 6O 2 0G 300.000 5000.000 1404.000 11 + 1.59912606E+01 1.48926281E-02-5.14765273E-06 8.05057203E-10-4.69530524E-14 2 +-2.64939381E+04-5.94930361E+01-4.28737799E+00 6.85313676E-02-6.01513042E-05 3 + 2.65620353E-08-4.65128316E-12-2.01441601E+04 4.70823318E+01 4 +C3H2OHCH2Q 9/16 C 4H 6O 3 0G 300.000 5000.000 1386.000 41 + 1.81132272E+01 1.45656351E-02-5.07825128E-06 7.98650178E-10-4.67560629E-14 2 +-1.76332305E+04-6.30842082E+01 4.69903114E+00 4.54113058E-02-3.24594006E-05 3 + 1.20345879E-08-1.84997432E-12-1.28888049E+04 9.19557638E+00 4 +C2H3CHOHCH2OH 9/16 C 4H 8O 2 0G 300.000 5000.000 1392.000 41 + 1.63773228E+01 1.84895764E-02-6.40907987E-06 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5000.000 1400.000 01 ++1.82799770E+01+1.59280974E-02-5.50765220E-06+8.61649836E-10-5.02677539E-14 2 +-6.25907994E+01-7.25809444E+01-3.29683290E+00+7.27365977E-02-6.36158220E-05 3 ++2.80683553E-08-4.92279426E-12+6.73402222E+03+4.09349895E+01+0.00000000E+00 4 +P-C6H3O2 AK0505C 6H 3O 2 0G 270.000 3000.000 1290.00 1 ++1.22963699E+01+2.15055142E-02-1.07516136E-05+2.57528163E-09-2.41023652E-13 2 ++1.15428998E+04-3.72584002E+01-1.57852347E+00+6.55376473E-02-6.50308721E-05 3 ++3.32026554E-08-6.86665555E-12+1.51750093E+04+3.31518638E+01+0.00000000E+00 4 +C5H6 T 1/90C 5H 6 0 0G 200.000 6000.000 1000. 1 ++9.97578480E+00+1.89055430E-02-6.84114610E-06+1.10993400E-09-6.66802360E-14 2 ++1.10816930E+04-3.22094540E+01+8.61089570E-01+1.48040310E-02+7.21088950E-05 3 +-1.13380550E-07+4.86899720E-11+1.48017550E+04+2.13534530E+01+1.61524850E+04 4 +C5H5 TAK0505C 5H 5 0 0G 298.150 3500.000 969.35 1 ++1.33675715E+00+3.24793912E-02-1.67587774E-05+4.03514137E-09-3.70739036E-13 2 ++3.00730524E+04+1.60315806E+01-3.97555452E+00+7.41370991E-02-1.11803345E-04 3 ++9.04628776E-08-2.80999747E-11+3.01769405E+04+3.67153636E+01+0.00000000E+00 4 +C5H6-L 2/ 5/ 9 THERMC 5H 6 0 0G 300.000 5000.000 1372.000 21 ++1.29600892E+01+1.48953758E-02-5.23622902E-06+8.27916389E-10-4.86464523E-14 2 ++2.38180800E+04-4.25312093E+01+3.58448213E+00+3.24459626E-02-1.70150991E-05 3 ++4.22715914E-09-4.18452556E-13+2.76514681E+04+9.60644208E+00+0.00000000E+00 4 +C#CCVCCJ GLAR C 5H 5 0 0G 300.000 5000.000 1396.000 11 ++1.41230912E+01+1.14233190E-02-3.95851276E-06+6.20128961E-10-3.62097887E-14 2 ++4.25158384E+04-5.02942871E+01-6.16143558E-01+5.06466579E-02-4.48561743E-05 3 ++2.02459419E-08-3.64542145E-12+4.71532377E+04+2.71623299E+01+0.00000000E+00 4 +C5H7 1/22/ 9 WKM C 5H 7 0 0G 300.000 5000.000 1377.000 31 ++1.36630213E+01+1.68061358E-02-5.98746539E-06+9.55341072E-10-5.64951981E-14 2 ++1.27238941E+04-5.46331286E+01-6.75118368E+00+6.06461693E-02-4.01260152E-05 3 ++1.22051562E-08-1.33459844E-12+2.01365277E+04+5.62694938E+01+0.00000000E+00 4 +CVCCJCVC 3/1/95 Z&B C 5H 7 0 0G 300.000 5000.000 1388.000 21 ++1.40879309E+01+1.62398907E-02-5.64768950E-06+8.86857524E-10-5.18698993E-14 2 ++1.76798698E+04-5.13735038E+01-2.94595603E+00+5.68783623E-02-4.31336497E-05 3 ++1.68169537E-08-2.67926433E-12+2.35156925E+04+3.98188778E+01+0.00000000E+00 4 +CVCCVCCJ Z&B C 5H 7 0 0G 300.000 5000.000 1386.000 21 ++1.47302883E+01+1.59030900E-02-5.57729508E-06+8.80604825E-10-5.16963733E-14 2 ++1.74050791E+04-5.42670706E+01-1.60087476E+00+5.38764703E-02-3.96302225E-05 3 ++1.49599474E-08-2.31995284E-12+2.31199746E+04+3.35492960E+01+0.00000000E+00 4 +CVCCJCVCOH 10/6/95 Z&B C 5H 7O 1 0G 300.000 5000.000 1397.000 31 ++1.67465815E+01+1.58357240E-02-5.44954706E-06+8.49881387E-10-4.94743246E-14 2 +-4.30972870E+03-6.19378748E+01-2.91175436E+00+6.69362484E-02-5.71603047E-05 3 ++2.48753749E-08-4.33243894E-12+1.96441523E+03+4.17454344E+01+0.00000000E+00 4 +CVCCVCCOH 1/23/ 9 WKM C 5H 8O 1 0G 300.000 5000.000 1396.000 31 ++1.63079670E+01+1.79957763E-02-6.03115896E-06+9.23992259E-10-5.31254053E-14 2 +-1.58204603E+04-5.84137244E+01-5.31488384E-01+6.06983915E-02-4.81499862E-05 3 ++2.00308244E-08-3.38987282E-12-1.03301302E+04+3.07961436E+01+0.00000000E+00 4 +C5H5OH 5/ 2/91 THE.MC 5H 6O 1 0G 300.000 5000.000 1398.000 11 ++1.53433477E+01+1.50754059E-02-5.13553582E-06+7.95807816E-10-4.61311517E-14 2 +-1.19645453E+04-5.85204430E+01-4.26822012E+00+6.62446749E-02-5.68494038E-05 3 ++2.46858526E-08-4.26820696E-12-5.75581338E+03+4.47962850E+01+0.00000000E+00 4 +C5H5O 5/16/90 THERMC 5H 5O 1 0G 300.000 5000.000 1392.000 01 ++1.48322894E+01+1.40483376E-02-4.92302051E-06+7.77041219E-10-4.56103939E-14 2 ++1.45523665E+04-5.73228191E+01-2.83112840E+00+5.67277287E-02-4.44757303E-05 3 ++1.74924447E-08-2.76004847E-12+2.04992154E+04+3.69634411E+01+0.00000000E+00 4 +C5H4OH T 8/99C 5H 5O 1 0G 200.000 6000.000 1000. 1 ++1.33741248E+01+1.51996469E-02-5.45685046E-06+8.80944866E-10-5.27493258E-14 2 ++2.20358027E+03-4.59569069E+01-1.28398054E+00+4.90298511E-02-1.35844414E-05 3 +-2.92983743E-08+1.90820619E-11+6.37364803E+03+3.08073591E+01+8.00114499E+03 4 +C5H4O T 8/99C 5H 4O 1 0G 200.000 6000.000 1000. 1 ++1.00806824E+01+1.61143465E-02-5.83314509E-06+9.46759320E-10-5.68972206E-14 2 ++1.94364771E+03-2.94521623E+01+2.64576497E-01+3.34873827E-02+1.67738470E-06 3 +-2.96207455E-08+1.54431476E-11+5.11159287E+03+2.35409513E+01+6.64245999E+03 4 +C5H3O TAK0905C 5H 3O 1 0G 300.000 3500.000 1500.00 1 ++1.19961781E+01+1.34287065E-02-5.90045309E-06+1.22553862E-09-9.86114716E-14 2 ++2.89592010E+04-4.07548249E+01-3.03242604E+00+5.43937201E-02-4.95018348E-05 3 ++2.25523751E-08-4.10727920E-12+3.35644081E+04+3.78374823E+01+0.00000000E+00 4 +CJVCCVCCVO 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1396.000 21 ++1.62360823E+01+1.18297101E-02-4.11454219E-06+6.46026823E-10-3.77767639E-14 2 ++1.93499885E+04-5.83498817E+01-5.06628841E-01+6.04671965E-02-5.97396749E-05 3 ++2.96804228E-08-5.76240010E-12+2.42765544E+04+2.82994148E+01+0.00000000E+00 4 +CVCCVCCJVO 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1399.000 11 ++1.53178248E+01+1.27352911E-02-4.35882964E-06+6.76912763E-10-3.92771371E-14 2 ++7.60582726E+03-5.43599625E+01-2.18492198E-01+5.92100223E-02-5.89241174E-05 3 ++2.97411920E-08-5.85244770E-12+1.20600764E+04+2.55968530E+01+0.00000000E+00 4 +CJVCCVO 4/ 8/94 THERMC 3H 3O 1 0G 300.000 5000.000 1402.000 11 ++1.07482537E+01+6.19822688E-03-2.06130981E-06+3.14418872E-10-1.80309517E-14 2 ++1.51410162E+04-3.01266033E+01+1.46654466E+00+3.23390476E-02-3.05588208E-05 3 ++1.44081861E-08-2.65600505E-12+1.78850058E+04+1.80850321E+01+0.00000000E+00 4 +HOCVCCVO 1/26/ 9 WKM C 3H 4O 2 0G 300.000 5000.000 1413.000 21 ++1.66505478E+01+6.11745137E-03-2.09080785E-06+3.24985683E-10-1.88875073E-14 2 +-3.82179939E+04-6.36794754E+01-2.01837189E+00+6.26539783E-02-6.73359280E-05 3 ++3.39430425E-08-6.48917648E-12-3.31367523E+04+3.18162860E+01+0.00000000E+00 4 +HOCVCCJVO 1/26/ 9 WKM C 3H 3O 2 0G 300.000 5000.000 1414.000 11 ++1.52720985E+01+5.02586331E-03-1.68408578E-06+2.58390706E-10-1.48849424E-14 2 +-1.98506828E+04-5.54641734E+01+6.07270082E-01+4.96011303E-02-5.32300885E-05 3 ++2.68392951E-08-5.13094510E-12-1.58814562E+04+1.94817133E+01+0.00000000E+00 4 +OC5H7O 1/22/ 9 WKM C 5H 7O 2 0G 300.000 5000.000 1375.000 31 ++1.65416953E+01+1.86677673E-02-6.44836048E-06+1.00787611E-09-5.87521858E-14 2 +-2.82017168E+04-5.47258181E+01+4.88394767E+00+4.03401300E-02-1.97774150E-05 3 ++3.68903501E-09-3.40202384E-14-2.35295942E+04+9.97070337E+00+0.00000000E+00 4 +OC4H6O 1/23/ 9 WKM C 4H 6O 2 0G 300.000 5000.000 1382.000 31 ++1.41894774E+01+1.53345510E-02-5.24594862E-06+8.14655154E-10-4.72759368E-14 2 +-4.10001835E+04-4.43771751E+01+4.21628848E+00+3.57422725E-02-2.04226185E-05 3 ++5.63821367E-09-5.88888993E-13-3.72055911E+04+1.02814620E+01+0.00000000E+00 4 +OC4H5O 1/23/ 9 WKM C 4H 5O 2 0G 300.000 5000.000 1388.000 21 ++1.32138775E+01+1.37339051E-02-4.62639517E-06+7.10941370E-10-4.09538499E-14 2 +-2.16535271E+04-3.64185255E+01+4.60550978E+00+3.30498712E-02-2.13102363E-05 3 ++7.37021089E-09-1.08289438E-12-1.85460831E+04+1.01599453E+01+0.00000000E+00 4 +O2CCHOOJ Z&B C 2H 1O 4 0G 300.000 5000.000 1682.000 01 ++1.09910849E+01+7.46985861E-03-2.75568271E-06+4.51353051E-10-2.72108652E-14 2 +-3.51335323E+04-2.11652231E+01+8.91497688E+00+8.60571847E-03+5.24416766E-07 3 +-2.79301331E-09+7.62963051E-13-3.40867754E+04-8.72978273E+00+0.00000000E+00 4 +C6H5CH3 L 6/87C 7H 8 0 0G 200.000 6000.000 1000. 1 ++1.29400340E+01+2.66912870E-02-9.68385050E-06+1.57386290E-09-9.46636010E-14 2 +-6.97649080E+02-4.67287850E+01+1.61526630E+00+2.10994380E-02+8.53660180E-05 3 +-1.32610660E-07+5.59566040E-11+4.07563000E+03+2.02822100E+01+6.01358350E+03 4 +C6H5CH2 IU3/03C 7.H 7. 0. 0.G 250.000 6000.000 1000. 1 ++1.47230520E+01+2.30342440E-02-8.48473590E-06+1.39169620E-09-8.42479670E-14 2 ++1.79901890E+04-5.59509890E+01-1.23038360E+00+4.89863760E-02+1.38155180E-05 3 +-6.25872330E-08+3.15957310E-11+2.31928770E+04+3.05554950E+01+2.50166220E+04 4 +C6H4CH3 C 7H 7 0 0G 300.000 5000.000 1393.000 11 ++1.50088040E+01+2.08076711E-02-7.18274868E-06+1.12201995E-09-6.53756838E-14 2 ++2.89360689E+04-5.63866198E+01-2.51731357E+00+6.18263711E-02-4.43238513E-05 3 ++1.66517959E-08-2.59379321E-12+3.50509401E+04+3.77723973E+01+0.00000000E+00 4 +C7H6 G3SX B3LYPTC 7H 6 0 0G 300.000 5000.000 1401.00 1 ++1.70564548E+01+1.67766601E-02-5.75637904E-06+8.95748927E-10-5.20574674E-14 2 ++3.43929834E+04-6.83510071E+01-3.96406850E+00+7.40750426E-02-6.68009279E-05 3 ++3.06821623E-08-5.59258820E-12+4.08575050E+04+4.16088550E+01+0.00000000E+00 4 +C7H5 G3SX REF819C 7H 5 0 0G 300.000 5000.000 1404.00 1 ++1.65644050E+01+1.44569152E-02-4.91369020E-06+7.59739947E-10-4.39556749E-14 2 ++4.96364603E+04-6.29487260E+01-2.77567748E+00+6.97210344E-02-6.63891369E-05 3 ++3.18329494E-08-5.98040634E-12+5.53261073E+04+3.73111448E+01+0.00000000E+00 4 +BZCOOH C 7H 8O 2 0G 300.000 5000.000 1388.000 31 ++2.32849942E+01+2.11249905E-02-7.42176803E-06+1.17341778E-09-6.89572814E-14 2 +-1.39352842E+04-9.56328725E+01-3.90619768E+00+8.82323518E-02-7.17190897E-05 3 ++2.95644635E-08-4.91898930E-12-4.87198921E+03+4.90970451E+01+0.00000000E+00 4 +O-O2C6H4CH3 9/21/15 C 7H 7O 2 0G 300.000 5000.000 1408.000 21 ++2.12862164E+01+1.93020680E-02-6.48485440E-06+9.95146950E-10-5.72828260E-14 2 ++3.19865442E+03-8.60791351E+01-5.17635366E+00+9.32722534E-02-8.64517889E-05 3 ++4.02042133E-08-7.33445923E-12+1.10698763E+04+5.15568699E+01+0.00000000E+00 4 +OC6H4CH2 012508C 7H 6O 1 G 300.000 5000.000 1000.00 1 ++1.24204756E+01+2.70171830E-02-1.09476851E-05+2.02705529E-09-1.40757462E-13 2 ++4.49159466E+02-4.10236260E+01-6.21979546E-01+5.14918065E-02-6.11682462E-06 3 +-2.88887155E-08+1.45119845E-11+4.44241036E+03+2.88224802E+01+0.00000000E+00 4 +C6H5CH2OO 4/10/15 C 7H 7O 2 0G 300.000 5000.000 1390.000 21!HINDER ROTOR NOT CONSIDERED ++2.20121613E+01+2.02138197E-02-7.13572689E-06+1.13165222E-09-6.66401341E-14 2 ++4.29764154E+03-9.24408014E+01-4.38932246E+00+8.51137624E-02-6.89728872E-05 3 ++2.82508845E-08-4.66501606E-12+1.31191261E+04+4.81693011E+01+0.00000000E+00 4 +C6H5CHO 5/16/90 THERMC 7H 6O 1 0G 300.000 5000.000 1386.000 11 ++1.74024893E+01+1.89508317E-02-6.58694307E-06+1.03413046E-09-6.04793155E-14 2 +-1.31418522E+04-6.83371315E+01-2.37082285E+00+6.28843128E-02-4.26460754E-05 3 ++1.39416083E-08-1.74474949E-12-6.11656186E+03+3.85478773E+01+0.00000000E+00 4 +C6H5CO C 7H 5O 1 0G 300.000 5000.000 1396.000 11 ++1.79587471E+01+1.58218495E-02-5.48154854E-06+8.58709339E-10-5.01435299E-14 2 ++3.78486787E+03-7.06341032E+01-1.71526142E+00+6.53320500E-02-5.36914036E-05 3 ++2.23697440E-08-3.73946626E-12+1.02136508E+04+3.36880709E+01+0.00000000E+00 4 +HOC6H4CH3 C 7H 8O 1 0G 300.000 5000.000 1399.000 21 ++1.90619388E+01+2.18881056E-02-7.52498751E-06+1.17246043E-09-6.81981400E-14 2 +-2.45191428E+04-7.76523319E+01-2.95484914E+00+7.59437004E-02-5.88035350E-05 3 ++2.34749185E-08-3.80419645E-12-1.71680056E+04+3.96061710E+01+0.00000000E+00 4 +HOC6H4CH2 C 7H 7O 1 0G 300.000 5000.000 1395.000 21 ++2.02628865E+01+1.87541796E-02-6.54013354E-06+1.02876061E-09-6.02370606E-14 2 +-6.10427929E+03-8.47524281E+01-2.40899264E+00+7.70722558E-02-6.52750566E-05 3 ++2.83479112E-08-4.95744925E-12+1.23788601E+03+3.51181131E+01+0.00000000E+00 4 +OC6H4CH3 C 7H 7O 1 0G 300.000 5000.000 1392.000 11 ++1.81647789E+01+2.08508345E-02-7.23911034E-06+1.13534604E-09-6.63414735E-14 2 +-6.88625183E+03-7.15250086E+01-1.85717662E+00+6.67155620E-02-4.70372216E-05 3 ++1.67196271E-08-2.39444122E-12+1.36146380E+02+3.62916186E+01+0.00000000E+00 4 +OCH3C6H4O 8/ 5/13 THERMC 7H 7O 2 0G 300.000 5000.000 1393.000 11 ++2.34089224E+01+1.94710682E-02-6.88461038E-06+1.09305933E-09-6.44198189E-14 2 +-2.26138847E+04-1.00700116E+02-7.01264913E+00+9.89740849E-02-8.79431488E-05 3 ++3.90945887E-08-6.90477641E-12-1.29339297E+04+5.96245751E+01+0.00000000E+00 4 +HOC6H4CH2O C 7H 7O 2 0G 300.000 5000.000 1372.000 21 ++2.19433055E+01+2.04594075E-02-7.26309775E-06+1.15607323E-09-6.82487355E-14 2 +-1.66912824E+04-8.93308628E+01+1.68544886E+00+6.20400092E-02-3.79399395E-05 3 ++1.06169395E-08-1.05016133E-12-9.04996901E+03+2.15617869E+01+0.00000000E+00 4 +HOC6H4CHO C 7H 6O 2 0G 300.000 5000.000 1398.000 21 ++2.21273365E+01+1.63766266E-02-5.56012678E-06+8.60342090E-10-4.98422896E-14 2 +-3.66254103E+04-9.10377901E+01-2.48411968E+00+8.02130063E-02-6.92291016E-05 3 ++2.97269461E-08-5.04176921E-12-2.88470635E+04+3.86687893E+01+0.00000000E+00 4 +HOC6H4CO C 7H 5O 2 0G 300.000 5000.000 1400.000 21 ++2.13743437E+01+1.43756070E-02-4.84732009E-06+7.46563667E-10-4.31103974E-14 2 +-1.83638369E+04-8.60689676E+01-7.91109936E-01+7.35177342E-02-6.56772806E-05 3 ++2.91823964E-08-5.10216711E-12-1.15203588E+04+3.01664142E+01+0.00000000E+00 4 +HOC6H4CH2OOH C 7H 8O 3 0G 300.000 5000.000 1394.000 41 ++2.61613318E+01+2.05361063E-02-7.15910554E-06+1.12622132E-09-6.59585290E-14 2 +-3.48441566E+04-1.08404737E+02-2.97566660E+00+9.66654029E-02-8.47224577E-05 3 ++3.74478922E-08-6.59470729E-12-2.55751355E+04+4.51493805E+01+0.00000000E+00 4 +HOC6H4CH2OO C 7H 7O 3 0G 300.000 5000.000 1390.000 31 ++2.56154733E+01+1.85434725E-02-6.40765412E-06+1.00297172E-09-5.85630540E-14 2 +-1.77745474E+04-1.04708103E+02-2.26809341E+00+9.08215743E-02-7.91861666E-05 3 ++3.46197851E-08-6.01880047E-12-8.87644654E+03+4.23964585E+01+0.00000000E+00 4 +C6H5CH2OH C 7H 8O 1 0G 300.000 5000.000 1374.000 21 ++1.88364511E+01+2.31148752E-02-8.18259004E-06+1.29994648E-09-7.66395338E-14 2 +-2.14507156E+04-7.55761963E+01-2.31839760E+00+6.66024713E-02-4.07647160E-05 3 ++1.18105957E-08-1.29709981E-12-1.34313628E+04+4.02807703E+01+0.00000000E+00 4 +C6H5CHOH C 7H 7O 1 0G 300.000 5000.000 1369.000 21 ++1.87010786E+01+2.07188627E-02-7.36493772E-06+1.17329030E-09-6.93057524E-14 2 ++5.13384622E+02-7.34484893E+01-7.47649469E-01+5.95671585E-02-3.49424064E-05 3 ++9.19194410E-09-8.16237111E-13+7.99712345E+03+3.34640280E+01+0.00000000E+00 4 +C6H5CH2O C 7H 7O 1 0G 300.000 5000.000 1361.000 11 ++1.92483236E+01+2.07494501E-02-7.39239154E-06+1.17943671E-09-6.97421310E-14 2 ++5.17232623E+03-7.79664929E+01+2.30480198E-01+5.53611203E-02-2.68816781E-05 3 ++3.58435843E-09+4.98228846E-13+1.27838737E+04+2.77013803E+01+0.00000000E+00 4 +C6H5C2H5 3/19/ 9 THERMC 8H 10 0 0G 300.000 5000.000 1396.000 21 ++2.02158866E+01+2.57181400E-02-8.78778587E-06+1.36387819E-09-7.91252430E-14 2 +-6.87601990E+03-8.53188987E+01-5.70126210E+00+8.90606644E-02-6.84365242E-05 3 ++2.70624855E-08-4.33907755E-12+1.79229957E+03+5.27926555E+01+0.00000000E+00 4 +C6H5CHCH3 4/ 3/ 9 THERMC 8H 9 0 0G 300.000 5000.000 1395.000 11 ++2.03767475E+01+2.34923061E-02-8.02742753E-06+1.24595589E-09-7.22895395E-14 2 ++1.07287463E+04-8.69308644E+01-3.62245458E+00+8.22327387E-02-6.34562719E-05 3 ++2.51893798E-08-4.05353192E-12+1.87480811E+04+4.09318172E+01+0.00000000E+00 4 +C6H5CH2CH2 4/ 7/ 9 C 8H 9 0 0G 300.000 5000.000 1397.000 11 ++1.97367479E+01+2.34359910E-02-7.88460514E-06+1.21151657E-09-6.98141943E-14 2 ++1.82775793E+04-7.90373183E+01-5.03883577E+00+8.49439879E-02-6.65114973E-05 3 ++2.66531641E-08-4.29645325E-12+2.64218438E+04+5.25744447E+01+0.00000000E+00 4 +C6H5CHOOCH3 3/11 THERMC 8H 9O 2 0G 300.000 5000.000 1391.000 31 ++2.39389417E+01+2.55802179E-02-8.93645471E-06+1.40728440E-09-8.24626131E-14 2 +-2.90483393E+03-9.84083931E+01-4.15080808E+00+9.63086315E-02-7.90361848E-05 3 ++3.37293640E-08-5.86581277E-12+6.40361986E+03+5.07485305E+01+0.00000000E+00 4 +C6H5CH2CH2OO 3/11 THERMC 8H 9O 2 0G 300.000 5000.000 1392.000 31 ++2.32195676E+01+2.60543894E-02-9.06848696E-06+1.42450939E-09-8.33254784E-14 2 +-9.30560896E+02-9.41996431E+01-2.97717571E+00+9.09238597E-02-7.22332479E-05 3 ++3.00778320E-08-5.14215828E-12+7.87040761E+03+4.53100220E+01+0.00000000E+00 4 +C6H5C2H3 HW /94C 8H 8 0 0G 300.000 3000.000 1 ++1.13032130E+01+3.37098870E-02-1.32088850E-05+2.11409620E-09-8.73113770E-14 2 ++1.17253880E+04-3.47379190E+01-3.86784930E+00+6.79478650E-02-2.52303330E-05 3 +-1.80171450E-08+1.29984700E-11+1.62002690E+04+4.52717700E+01+0.00000000E+00 4 +C6H5CCH2 4/ 3/ 9 THERMC 8H 7 0 0G 300.000 5000.000 1387.000 11 ++1.92154972E+01+2.02185937E-02-7.07970746E-06+1.11666465E-09-6.55073301E-14 2 ++2.44567929E+04-8.09621525E+01-1.75677703E+00+6.93776528E-02-5.15140526E-05 3 ++1.96075933E-08-3.05640961E-12+3.17432364E+04+3.16482133E+01+0.00000000E+00 4 +C6H5CHCH 4/ 3/ 9 THERMC 8H 7 0 0G 300.000 5000.000 1397.000 11 ++1.90927875E+01+1.98909822E-02-6.86981799E-06+1.07370754E-09-6.25902921E-14 2 ++3.82661147E+04-7.72000251E+01-3.64383962E+00+7.85604460E-02-6.60358335E-05 3 ++2.85738243E-08-4.98068485E-12+4.55975302E+04+4.29246209E+01+0.00000000E+00 4 +C14H14 BIBENZYL T 5/04C 14.H 14. 0. 0.G 200.000 6000.000 1000. 1 ++2.65979897E+01+4.68689340E-02-1.69056103E-05+2.73737090E-09-1.64235887E-13 2 ++3.18810786E+03-1.14827874E+02+1.30521842E+00+5.76220698E-02+1.22418244E-04 3 +-2.18120750E-07+9.59096665E-11+1.26627763E+04+2.90742354E+01+1.63088384E+04 4 +C14H13 3/19/ 9 THERMC 14H 13 0 0G 300.000 5000.000 1396.000 21 ++3.47417341E+01+3.59337719E-02-1.22450631E-05+1.89794621E-09-1.10038037E-13 2 ++1.74795959E+04-1.61420726E+02-9.29192717E+00+1.47032767E-01-1.20211860E-04 3 ++4.97625178E-08-8.23851673E-12+3.17775915E+04+7.18644702E+01+0.00000000E+00 4 +C14H12 3/19/ 9 THERMC 14H 12 0 0G 300.000 5000.000 1397.000 21 ++3.32102692E+01+3.56298722E-02-1.23336159E-05+1.93073037E-09-1.12678018E-13 2 ++1.27147671E+04-1.53412616E+02-9.31596441E+00+1.44390141E-01-1.20631407E-04 3 ++5.15297757E-08-8.85124801E-12+2.64875194E+04+7.15504888E+01+0.00000000E+00 4 +C14H11 3/19/ 9 THERMC 14H 11 0 0G 300.000 5000.000 1395.000 11 ++3.27609182E+01+3.39480669E-02-1.17667240E-05+1.84362057E-09-1.07661574E-13 2 ++2.92915217E+04-1.51883228E+02-6.70772425E+00+1.32788823E-01-1.07842007E-04 3 ++4.47787253E-08-7.50278981E-12+4.22802338E+04+5.76442987E+01+0.00000000E+00 4 +C14H13OOH 3/19/ 9 THERMC 14H 14O 2 0G 300.000 5000.000 1395.000 51 ++4.01427062E+01+3.93395367E-02-1.37664348E-05+2.17056135E-09-1.27304368E-13 2 +-1.39277882E+04-1.84904308E+02-1.04261530E+01+1.68709899E-01-1.42892982E-04 3 ++6.15601039E-08-1.06485940E-11+2.47291567E+03+8.26365480E+01+0.00000000E+00 4 +C14H13OO 3/19/ 9 THERMC 14H 13O 2 0G 300.000 5000.000 1394.000 41 ++3.76701265E+01+3.91886728E-02-1.36838688E-05+2.15430957E-09-1.26216113E-13 2 ++4.38748283E+03-1.69872607E+02-9.53800906E+00+1.60095043E-01-1.34982895E-04 3 ++5.84090458E-08-1.01919995E-11+1.97390228E+04+7.99308597E+01+0.00000000E+00 4 +C14H12OOH 3/19/ 9 THERMC 14H 13O 2 0G 300.000 5000.000 1394.000 41 ++4.02968908E+01+3.71210431E-02-1.30088643E-05+2.05309245E-09-1.20495552E-13 2 ++3.67900543E+03-1.86479334E+02-8.32529422E+00+1.61762848E-01-1.37724101E-04 3 ++5.95672829E-08-1.03363053E-11+1.94259748E+04+7.06782085E+01+0.00000000E+00 4 +C14H12O2H-1O2 9/ 9 THERMC 14H 13O 4 0G 300.000 5000.000 1391.000 71 ++4.48785960E+01+3.75685709E-02-1.32824040E-05+2.10858085E-09-1.24255944E-13 2 +-9.97231472E+03-2.04041648E+02-9.40646930E+00+1.77878119E-01-1.55260847E-04 3 ++6.84418245E-08-1.20655066E-11+7.52457116E+03+8.27128410E+01+0.00000000E+00 4 +C14H11O-1O2H 19/ 9 THERMC 14H 12O 3 0G 300.000 5000.000 1393.000 41 ++4.03057402E+01+3.72594407E-02-1.30902950E-05+2.06942373E-09-1.21596482E-13 2 +-2.78034193E+04-1.82398868E+02-7.77794671E+00+1.57347464E-01-1.29564931E-04 3 ++5.40605490E-08-9.07699935E-12-1.19364337E+04+7.29984559E+01+0.00000000E+00 4 +C14H13O 3/19/ 9 THERMC 14H 13O 1 0G 300.000 5000.000 1397.000 31 ++3.62205336E+01+3.75634484E-02-1.29678295E-05+2.02688785E-09-1.18180078E-13 2 ++5.74597621E+03-1.65590808E+02-1.19190739E+01+1.59861239E-01-1.33105430E-04 3 ++5.60228564E-08-9.42896323E-12+2.13328544E+04+8.92151705E+01+0.00000000E+00 4 +C14H12O 10/19/15 C 14H 12O 1 0G 300.000 5000.000 1394.000 31 !USING ANALOGY GROUP TO ESTIMATE ++3.48141204E+01+3.67953648E-02-1.28282619E-05+2.01783856E-09-1.18158524E-13 2 +-1.68668837E+04-1.61938007E+02-9.56374055E+00+1.44801295E-01-1.13794706E-04 3 ++4.50882665E-08-7.17648586E-12-2.00559523E+03+7.46678724E+01+0.00000000E+00 4 +IND 12/16/94 THERMC 9H 8 0 G 300.000 5000.000 1398.000 01 ++2.05650080E+01+2.40327712E-02-8.27638045E-06+1.29145387E-09-7.52114721E-14 2 ++9.12366072E+03-8.95735971E+01-7.28231243E+00+9.11988088E-02-6.98829415E-05 3 ++2.68064158E-08-4.09653374E-12+1.84576190E+04+5.90250983E+01+0.00000000E+00 4 +C10H9 C 10H 90 00 G 300.00 5000.00 1000.00 1 ++2.42293900E+01+2.37029600E-02-7.09346000E-06+1.03581400E-09-6.01751500E-14 2 ++1.95099300E+04-1.18237400E+02-2.42912400E+00+8.79982900E-02-5.68390900E-05 3 ++1.22281800E-08+8.47450100E-13+2.76230400E+04+2.25328200E+01+0.00000000E+00 4 +C10H10 11/13/18 THERMC 10H 10O 0 0G 300.000 5000.000 1388.000 01 !UB REFIT 13-11-2018 + 2.75025493E+01 2.53421454E-02-8.65098936E-06 1.34348818E-09-7.80290785E-14 2 + 1.57619442E+03-1.40866512E+02-4.29107640E+00 9.81011130E-02-6.98930874E-05 3 + 2.36467851E-08-3.00135378E-12 1.25239974E+04 3.00159463E+01 4 +C5H5CH3 12/15/94 THERMC 6H 8 0 G 300.000 5000.000 1399.000 11 ++1.58460057E+01+2.00902785E-02-6.93497016E-06+1.08339840E-09-6.31318908E-14 2 ++3.42821098E+03-6.44405101E+01-6.05214392E+00+7.63737263E-02-6.34619690E-05 3 ++2.72515023E-08-4.72538827E-12+1.05143031E+04+5.13368383E+01+0.00000000E+00 4 +C9H7 INDENYL G3B3 H 7C 9O 0N 0G 300.000 3000.000 1000.000 1 ++3.65597547E+00+5.74808463E-02-3.42870600E-05+9.70278793E-09-1.05386412E-12 2 ++3.06843457E+04+2.57680216E+00-8.73685384E+00+1.03421636E-01-9.23423393E-05 3 ++3.75622958E-08-4.40605270E-12+3.31641009E+04+6.28218291E+01+1.95331441E+04 4 +C9H6O INDENONE G3B3 H 6C 9O 1N 0G 300.000 3000.000 1000.000 1 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+NAPHO+O2=>C9H6O+CO+OH +6.5100000E+007 +1.3000000E+000 +1.7667300E+004 +NAPH+C3H3=>FLUORENE+H +3.0000000E+012 +0.0000000E+000 +2.3000000E+004 +NAPH+C5H5=>C14H10+CH3 +3.0000000E+012 +0.0000000E+000 +2.3000000E+004 +NAPH+C6H5=>C16H10+H+H2 +3.0000000E+012 +0.0000000E+000 +1.0000000E+004 + +END diff --git a/Development/Random Testing/large mech/generated_mech.cti b/Development/Random Testing/large mech/generated_mech.cti new file mode 100644 index 0000000..34f28fa --- /dev/null +++ b/Development/Random Testing/large mech/generated_mech.cti @@ -0,0 +1,19422 @@ +""" +MECHANISM CREATED FROM 17_04_irreversable_changes_CLEAN_RED_LTC.MECH ON 07_02_2017_14_50_17 +CLEANED, RENAMED, REDUCED AND SORTED VERSION OF 16_26.THERM ON 07_07_2016_15_37_21 +""" + +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +ideal_gas(name='gas', + elements="C H N O Ar He", + species="""AR N2 HE + H2 H O2 + O H2O OH + OHV H2O2 HO2 + CO CO2 HOCO + CH4 CH3 CH2 + CH2(S) C CH + CHV CH3O2H CH3O2 + CH2O2H CH3OH CH3O + CH2OH CH2O HCO + HCOH HO2CHO HOCH2O2H + HOCH2O2 OCH2O2H HOCH2O + O2CHO HOCHO OCHO + C2H6 C2H5 C2H5O2H + C2H5O2 C2H4 C2H3 + CHOCHO C2H3OOH C2H3OO + CHCHO C2H2 C2H + H2CC C2H5OH C2H5O + PC2H4OH SC2H4OH O2C2H4OH + C2H4O2H C2H4O1-2 C2H3O1-2 + CH3CHO CH3CO CH2CHO + O2CH2CHO HO2CH2CO C2H3OH + C2H2OH CH2CO HCCO + HCCOH CH3CO3H CH3CO3 + CH3CO2 CH3OCH3 CH3OCH2 + CH3OCH2O2H CH3OCH2O2 CH2OCH2O2H + O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO + HOCH2OCO CH3OCH2OH CH3OCH2O + CH3OCHO CH3OCO CH2OCHO + C3H8 IC3H7 NC3H7 + NC3H7O2H NC3H7O2 IC3H7O2H + IC3H7O2 C3H6OOH1-2 C3H6OOH1-3 + C3H6OOH2-1 C3H6OOH1-2O2 C3H6OOH1-3O2 + C3H6OOH2-1O2 C3H5-1E-2OOH C3KET12 + C3KET13 C3H51-2,3OOH C3H52-1,3OOH + C3H5O1-2OOH-3 C3H5O1-3OOH-2 C3H6O1-2 + C3H6O1-3 C3H5-SOOH C3H6 + C3H5-A C3H5-S C3H5-T + CC3H6 CH3CHCHO CH3CHCO + C3H5O CH2CHOCH2 AC4H7OOH + AC3H5OOH C3H4-P C3H4-A + C3H3 CC3H4 C3H2 + H2CCC(S) C3H2(S) C3H2C + PC3H4OH-1 PC3H4OH-2 PC3H4OH-3 + SC3H4OH C3H3O C3H3O2H + C2HCHO NC3H7OH C3H6OH1-1 + C3H6OH1-2 C3H6OH1-3 NC3H7O + C3H5OH SC3H5OH CH2CCH2OH + HOC3H6O2 IC3H7OH C3H6OH2-1 + TC3H6OH IC3H7O IC3H5OH + CH3COCH3 CH3COCH2 CH3COCH2O2 + CH3COCH2O C3KET21 C2H3CHO + C2H3CO C2H5CHO C2H5CO + CH2CH2CHO C4H10 PC4H9 + SC4H9 PC4H9O SC4H9O + PC4H9O2 SC4H9O2 PC4H9O2H + SC4H9O2H C4H8OOH1-2 C4H8OOH1-3 + C4H8OOH1-4 C4H8OOH2-1 C4H8OOH2-3 + C4H8OOH2-4 C4H8O1-2 C4H8O1-3 + C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 + C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 + C4H8OOH2-3O2 C4H8OOH2-4O2 C4H71-2,4OOH + C4H72-1,3OOH C4H72-1,4OOH C4H71-2,3OOH + C4H7O1-3OOH-4 C4H7O1-3OOH-2 C4H7O1-2OOH-4 + C4H7O1-4OOH-2 C4H7O1-2OOH-3 C4H7O2-3OOH-1 + C4H72-1OOH NC4KET12 NC4KET13 + NC4KET14 NC4KET21 NC4KET23 + NC4KET24 C4H71-3OOH C4H71-4OOH + C4H71-3,4OOH C4H72-3,4OOH HO2CH2CHO + C4H71-O IC4H10 IC4H9 + TC4H9 TC4H9O IC4H9O + IC3H7CHO SC4H7OH-I IC4H6OH + IC3H7CO IC3H6CHO TC3H6CHO + IC3H5CHO IC3H6CO IC3H5CO + IC3H4CHO-A IC4H8O TC3H6O2CHO + IC3H5O2HCHO TC3H6O2HCO TC3H6OCHO + IC4H9O2 TC4H9O2 IC4H8O2H-I + IC4H8O2H-T TC4H8O2H-I CC4H8O + IC4H8OOH-IO2 IC4H8OOH-TO2 TC4H8OOH-IO2 + IC4KETII IC4KETIT TIC4H7Q2-I + IIC4H7Q2-I IIC4H7Q2-T IC4H7OOH + IC4H9O2H TC4H9O2H IC4H8 + IC4H7 IC4H7-I1 IC4H7O2 + IC4H6OOH-I CCYCCOOC-T1 C2CYCOOC-I1 + CCYCCOOC-I2 IC3H5OOCH2 CHOIC3H6O + CVCYCCOC CCYC2OCO CCYCCO-T1 + IC4H7O IC3H5OCH2 IC4H7OOCH3 + IC4H7OOIC4H7 C4H8-1 C4H71-1 + C4H71-2 C4H71-3 C4H71-4 + C4H6-1 SC3H5CHO SC3H5CO + AC3H5OCH2 C4H7O1-4 C4H7O2-1 + SC3H5OCH2-1 C4H71-1O2 C4H71-2O2 + C4H71-4O2 C4H61-3OOH4 C4H6O1-3OOH4 + C4H6O2-1OOH4 C4H71-3OOCH3 C4H72-1OOCH3 + C4H8-2 C4H72-2 C4H72-2O2 + SC4H8OH-1 SC4H8OH-2 SC4H8OH-3 + SC4H8OH-1O2 SC4H8OH-3O2 PQC4H8OS + PQC4H7OHS-3 SQC4H7OHS-4 SQC4H8OS + NC4KET12OH NC4KET23OH CH3COCOHCH3 + CH3COHCO CH2COHCHO C4H71-3OH + C4H72-2OH C4H63,1-3OH CCY(COCC)OH + SQC4H7OHS-4O2 C4H7O2-1,3OOH NC4KET13OH-2 + C4H6OHOOH1-2-3 SC2H2OH CH2COHCO + PC4H8OH-1 PC4H8OH-2 PC4H8OH-3 + PC4H8OH-4 PC4H8OH-2O2 SQC4H8OP + SQC4H7OHP-4 CY(CCCO)COH NC4KET21OH + C2H5CHOHCO C2H4COCH2OH CH3COCHO + C4H71-1OH C4H71-4OH C4H72-1OH + C4H71-2OH C4H63,1-2OH C4H64,2-1OH + C4H63,1-1OH C4H5OH-13 SQC4H7OHP-4O2 + PQC4H7OHS-3O2 NC4KET24OH-1 NC4KET24OH-3 + C4H6OHOOH1-4-3 C4H6OHOOH2-2-1 C4H6OHOOH1-3-4 + HOCH2COCH2 HOCH2CHO HOCH2CO + HOCHCHO CH3COCHOH IC4H8OH-IT + IC4H8OH-TI TQJC4H8OH TQC4H7OHI + IQJC4H8OH TQC4H8OI QC4H7OHP + IQC4H8OT IQC4H7OHT IC4H7OH + IC4H8OH CCY(CCOC)OH CCY(CCO)COH + C2CY(COC)OH IC3H6OHCHO CH2COHCH2OOH + TQC4H7OHIO2 TQC4H7OHTO2 TQC4H7OHIQ-I + TQC4H7OHIQ-P IQC4H7OHTO2 IQC4H8OTQ-I + IQC4H7OHTQ-P CH2CQCOHQ IC3H5COHQ + IC3H5Q COHQCYC(COC) QCYC(CCOC)OH + HOCOCQ(CH3)2 CHOC(CH3)OHCH2Q CO(CH2OOH)2 + C4H6 C4H5-I C4H5-N + C4H5-2 C4H4 C4H3-I + C4H3-N C4H2 CHCC(CH2)CHCH2 + CH2CHCHCHCCH CH2CHCHCHO NC4H5O2 + C3H3CH2OOH C3H3CH2O C3H3CHO + C2H3CHOHCH2 C2H3CHOHCH2OO C2H3CHOHCH2O + C4H51,3OH2 C2H3CHOHCHO C4H5OH1-4OOH + C4H5OH1-4OOH-2OO C3H3OHCHO1-2OOH C4H5OH1-2,4OOH + C4H5OJ1-2,4OOH C3H3OH CDY(COCC)OH + C3H2OHCH2Q C3H4CH2OH-3O C3H4OCH2OH + C2H3COCH2Q C2H3CHOHCH2OOH C2H3OCHCH2OH + CH2CH2COCH2OH C2H3COCH2OH C3H4CH2OH-1OOH + C3H4CH2OH-1O CH2OC3H4OH CHOC3H4OH + C4H71-OO3 C4H61-4OOH3 C4H61-OOH3-OO4 + C4H61-2OOH34 C4H61-OOH34 C4H61-OOH34-OO2 + C4H412-OOH34 C3H3CHO-OOH23 C4H4O-OOH24 + CH2CCO C4H62-OOH14 C4H512-OO4 + C4H513-OO2 CYCCCOO-3J CH2CYCOO-CH2 + C2H3COOCH2 CYCOOC-CH2 C4H6O25 + C2H3CHOCH2 C4H4O C4H6O23 + CYHEXDN13 CYHEXDN14 C6H8 + CYHEXEN-4J CYPENTN-4MJ CYPENTN-4M4J + CYPENTN-4M3J CYPENTN-4MTHNE C4H612 + C4H6-2 H2C4O NC3H7CHO + NC3H7CO C3H6CHO-1 C3H6CHO-2 + C3H6CHO-3 C2H5COCH3 C2H5COCH2 + CH2CH2COCH3 CH3CHCOCH3 C2H3COCH3 + CH3CHOOCOCH3 CH2CHOOHCOCH3 C2H5CHCO + NC5CYCPER24 NC5CYCPER31 IC4H6Q2-II + C5H10-1 C5H10-2 C5H81-3 + C5H91-3 C5H91-4 C5H91-5 + C5H92-4 C5H92-5 C5H9O1-3 + C5H9O2-4 BC5H10 CC5H10 + CC5H9-A CC5H9-B AC5H9O-C + CC5H9O-B AC5H10 AC5H9-A2 + AC5H9-C AC5H9-D B2E2M1OJ + B13DE2M B13DE2MJ B12DE3M + B2E3M1OJ TC4H8CHO O2C4H8CHO + O2HC4H8CO C6H10D24 C6H101-5 + C6H9-A C5D2Y1-1R C3Y1-3OR + C4Y1-3OR C6D2Y1 C6D2Y1-1R + H15DE25DM H15DE25DM-S H15DE25DM-A + H15DE25DM-AO H15DE25DM-SO H15DE2M-T + IC4H7CHO C8H141-5,3-4 C8H131-5,3-4,TA + C6H101-3,3 C8H131-5,3-4,TAO C8H141-5,3 + C8H131-5,3,TA C8H131-5,3,SA C8H131-5,3,PA + C8H131-5,3,TAO C8H131-5,3,SAO C8H131-5,3,PAO + C7H111-5,3,6P C8H142-6 C8H132-6,SA + C8H132-6,PA C8H132-6,SAO C8H132-6,PAO + C7H111-5,1P L-C6H4 C-C6H4 + C6H3 C6H2 C6H6 + FULVENE C6H5 C6H5OO + C6H5OOH C6H5OH C6H5O + C6H4OH OC6H4OH O-C6H4O2 + P-C6H4O2 O-OC6H5OJ P-OC6H5OJ + P-C6H3O2 C5H6 C5H5 + C5H6-L C#CCVCCJ C5H7 + CVCCJCVC CVCCVCCJ CVCCJCVCOH + CVCCVCCOH C5H5OH C5H5O + C5H4OH C5H4O C5H3O + CJVCCVCCVO CVCCVCCJVO CJVCCVO + HOCVCCVO HOCVCCJVO OC5H7O + OC4H6O OC4H5O O2CCHOOJ + C7H6 C7H5 O-O2C6H4CH3 + OC6H4CH2 C6H5CHOOCH3 C6H5CH2CH2OO + C14H12O IND C10H9 + C10H10 C5H5CH3 C9H7 + C9H6O NAPH NAPH- + NAPHV NAPHO FLUORENE + C14H10 C16H10""", + reactions='all', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name='AR', + atoms='Ar:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.37967491E+00]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.37967491E+00])), + note='G5/97') + +species(name='N2', + atoms='N:2', + thermo=(NASA([200.00, 1000.00], + [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07, + 2.43530612E-09, -1.40881235E-12, -1.04697628E+03, + 2.96747038E+00]), + NASA([1000.00, 6000.00], + [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07, + 7.86010195E-11, -4.60755204E-15, -9.23948688E+02, + 5.87188762E+00])), + note='G8/02') + +species(name='HE', + atoms='He:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01])), + note='G5/97') + +species(name='H2', + atoms='H:2', + thermo=(NASA([200.00, 1000.00], + [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, + 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, + 6.83010238E-01]), + NASA([1000.00, 6000.00], + [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07, + 1.54100414E-11, -6.88804800E-16, -8.13065581E+02, + -1.02432865E+00])), + note='TPIS78') + +species(name='H', + atoms='H:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, + -4.46682850E-01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, + -4.46682850E-01])), + note='L6/94') + +species(name='O2', + atoms='O:2', + thermo=(NASA([200.00, 1000.00], + [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, + -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, + 3.65767573E+00]), + NASA([1000.00, 6000.00], + [ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07, + 2.05797935E-11, -1.29913436E-15, -1.21597718E+03, + 3.41536279E+00])), + note='RUS89') + +species(name='O', + atoms='O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, + -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, + 2.05193346E+00]), + NASA([1000.00, 6000.00], + [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09, + 4.95481845E-12, -4.79553694E-16, 2.92260120E+04, + 4.92229457E+00])), + note='L1/90') + +species(name='H2O', + atoms='H:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06, + -5.48792690E-09, 1.77196800E-12, -3.02937260E+04, + -8.49009010E-01]), + NASA([1000.00, 6000.00], + [ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07, + 9.44335140E-11, -4.26899910E-15, -2.98858940E+04, + 6.88255000E+00])), + note='L5/89') + +species(name='OH', + atoms='H:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06, + -3.87916306E-09, 1.36319502E-12, 3.36889836E+03, + -1.03998477E-01]), + NASA([1000.00, 6000.00], + [ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07, + 4.20698729E-11, -2.42289890E-15, 3.69780808E+03, + 5.84494652E+00])), + note='IU3/03') + +species(name='OHV', + atoms='H:1 O:1', + thermo=(NASA([300.00, 1710.00], + [ 3.41896226E+00, 3.19255801E-04, -3.08292717E-07, + 3.64407494E-10, -1.00195479E-13, 5.00756946E+04, + 2.51917016E+00]), + NASA([1710.00, 5000.00], + [ 2.85376040E+00, 1.02994334E-03, -2.32666477E-07, + 1.93750704E-11, -3.15759847E-16, 5.03225473E+04, + 5.76240468E+00])), + note='11/13/18THERM') + +species(name='H2O2', + atoms='H:2 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05, + -2.26762944E-08, 9.08950158E-12, -1.77067437E+04, + 3.27373319E+00]), + NASA([1000.00, 6000.00], + [ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06, + 1.98211400E-10, -1.13968792E-14, -1.80071775E+04, + 6.64970694E-01])), + note='T8/03') + +species(name='HO2', + atoms='H:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05, + -2.42763914E-08, 9.29225225E-12, 2.64018485E+02, + 3.71666220E+00]), + NASA([1000.00, 5000.00], + [ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07, + 1.94657549E-11, 1.76256905E-16, 3.10206839E+01, + 2.95767672E+00])), + note='T1/09') + +species(name='CO', + atoms='C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06, + 9.07005860E-10, -9.04424490E-13, -1.43440860E+04, + 3.50840930E+00]), + NASA([1000.00, 6000.00], + [ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07, + 7.88536440E-11, -4.69807460E-15, -1.42661170E+04, + 6.01709770E+00])), + note='RUS79') + +species(name='CO2', + atoms='C:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06, + 2.45730080E-09, -1.42885480E-13, -4.83719710E+04, + 9.90090350E+00]), + NASA([1000.00, 6000.00], 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2.12659790E-03, 5.45838830E-06, + -6.61810030E-09, 2.46570740E-12, 1.64227160E+04, + 1.67353540E+00]), + NASA([1000.00, 6000.00], + [ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06, + 3.07297900E-10, -1.79174160E-14, 1.65095130E+04, + 4.72247990E+00])), + note='IU0702') + +species(name='CH2', + atoms='C:1 H:2', + thermo=(NASA([200.00, 1000.00], + [ 3.71757846E+00, 1.27391260E-03, 2.17347251E-06, + -3.48858500E-09, 1.65208866E-12, 4.58723866E+04, + 1.75297945E+00]), + NASA([1000.00, 6000.00], + [ 3.14631886E+00, 3.03671259E-03, -9.96474439E-07, + 1.50483580E-10, -8.57335515E-15, 4.60412605E+04, + 4.72341711E+00])), + note='IU3/03') + +species(name='CH2(S)', + atoms='C:1 H:2', + thermo=(NASA([200.00, 1000.00], + [ 4.19331325E+00, -2.33105184E-03, 8.15676451E-06, + -6.62985981E-09, 1.93233199E-12, 5.03662246E+04, + -7.46734310E-01]), + NASA([1000.00, 6000.00], + [ 3.13501686E+00, 2.89593926E-03, -8.16668090E-07, + 1.13572697E-10, -6.36262835E-15, 5.05040504E+04, + 4.06030621E+00])), + 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-2.88887155E-08, 1.45119845E-11, 4.44241036E+03, + 2.88224802E+01]), + NASA([1000.00, 5000.00], + [ 1.24204756E+01, 2.70171830E-02, -1.09476851E-05, + 2.02705529E-09, -1.40757462E-13, 4.49159466E+02, + -4.10236260E+01])), + note='012508') + +species(name='C6H5CHOOCH3', + atoms='C:8 H:9 O:2', + thermo=(NASA([300.00, 1391.00], + [-4.15080808E+00, 9.63086315E-02, -7.90361848E-05, + 3.37293640E-08, -5.86581277E-12, 6.40361986E+03, + 5.07485305E+01]), + NASA([1391.00, 5000.00], + [ 2.39389417E+01, 2.55802179E-02, -8.93645471E-06, + 1.40728440E-09, -8.24626131E-14, -2.90483393E+03, + -9.84083931E+01])), + note='3/11THERM') + +species(name='C6H5CH2CH2OO', + atoms='C:8 H:9 O:2', + thermo=(NASA([300.00, 1392.00], + [-2.97717571E+00, 9.09238597E-02, -7.22332479E-05, + 3.00778320E-08, -5.14215828E-12, 7.87040761E+03, + 4.53100220E+01]), + NASA([1392.00, 5000.00], + [ 2.32195676E+01, 2.60543894E-02, -9.06848696E-06, + 1.42450939E-09, -8.33254784E-14, -9.30560896E+02, + -9.41996431E+01])), + note='3/11THERM') + +species(name='C14H12O', + atoms='C:14 H:12 O:1', + thermo=(NASA([300.00, 1394.00], + [-9.56374055E+00, 1.44801295E-01, -1.13794706E-04, + 4.50882665E-08, -7.17648586E-12, -2.00559523E+03, + 7.46678724E+01]), + NASA([1394.00, 5000.00], + [ 3.48141204E+01, 3.67953648E-02, -1.28282619E-05, + 2.01783856E-09, -1.18158524E-13, -1.68668837E+04, + -1.61938007E+02])), + note='10/19/15') + +species(name='IND', + atoms='C:9 H:8', + thermo=(NASA([300.00, 1398.00], + [-7.28231243E+00, 9.11988088E-02, -6.98829415E-05, + 2.68064158E-08, -4.09653374E-12, 1.84576190E+04, + 5.90250983E+01]), + NASA([1398.00, 5000.00], + [ 2.05650080E+01, 2.40327712E-02, -8.27638045E-06, + 1.29145387E-09, -7.52114721E-14, 9.12366072E+03, + -8.95735971E+01])), + note='12/16/94THERM') + +species(name='C10H9', + atoms='C:10 H:9', + thermo=(NASA([300.00, 1000.00], + [-2.42912400E+00, 8.79982900E-02, -5.68390900E-05, + 1.22281800E-08, 8.47450100E-13, 2.76230400E+04, + 2.25328200E+01]), + NASA([1000.00, 5000.00], + [ 2.42293900E+01, 2.37029600E-02, -7.09346000E-06, + 1.03581400E-09, -6.01751500E-14, 1.95099300E+04, + -1.18237400E+02]))) + +species(name='C10H10', + atoms='C:10 H:10', + thermo=(NASA([300.00, 1388.00], + [-4.29107640E+00, 9.81011130E-02, -6.98930874E-05, + 2.36467851E-08, -3.00135378E-12, 1.25239974E+04, + 3.00159463E+01]), + NASA([1388.00, 5000.00], + [ 2.75025493E+01, 2.53421454E-02, -8.65098936E-06, + 1.34348818E-09, -7.80290785E-14, 1.57619442E+03, + -1.40866512E+02])), + note='11/13/18THERM') + +species(name='C5H5CH3', + atoms='C:6 H:8', + thermo=(NASA([300.00, 1399.00], + [-6.05214392E+00, 7.63737263E-02, -6.34619690E-05, + 2.72515023E-08, -4.72538827E-12, 1.05143031E+04, + 5.13368383E+01]), + NASA([1399.00, 5000.00], + [ 1.58460057E+01, 2.00902785E-02, -6.93497016E-06, + 1.08339840E-09, -6.31318908E-14, 3.42821098E+03, + -6.44405101E+01])), + note='12/15/94THERM') + +species(name='C9H7', + atoms='C:9 H:7', + thermo=(NASA([300.00, 1000.00], + [-8.73685384E+00, 1.03421636E-01, -9.23423393E-05, + 3.75622958E-08, -4.40605270E-12, 3.31641009E+04, + 6.28218291E+01]), + NASA([1000.00, 3000.00], + [ 3.65597547E+00, 5.74808463E-02, -3.42870600E-05, + 9.70278793E-09, -1.05386412E-12, 3.06843457E+04, + 2.57680216E+00])), + note='INDENYLG3B3') + +species(name='C9H6O', + atoms='C:9 H:6 O:1', + thermo=(NASA([300.00, 1000.00], + [-6.53928778E+00, 9.69323286E-02, -8.17698656E-05, + 2.96699474E-08, -2.24993392E-12, 6.88883578E+03, + 5.40945996E+01]), + NASA([1000.00, 3000.00], + [ 4.65659248E+00, 5.70055822E-02, -3.43174199E-05, + 9.76177442E-09, -1.06334037E-12, 4.57857140E+03, + -7.03868477E-01])), + note='INDENONEG3B3') + +species(name='NAPH', + atoms='C:10 H:8', + thermo=(NASA([300.00, 1400.00], + [-8.84119851E+00, 1.09328196E-01, -9.50844165E-05, + 4.18320252E-08, -7.33414017E-12, 1.68163789E+04, + 5.86791942E+01]), + NASA([1400.00, 5000.00], + [ 2.35897511E+01, 2.43823788E-02, -8.47570474E-06, + 1.33051182E-09, -7.77992813E-14, 6.53423379E+03, + -1.12133982E+02])), + note='2/7/95THERM') + +species(name='NAPH-', + atoms='C:10 H:7', + thermo=(NASA([300.00, 1000.00], + [-8.02718034E+00, 1.02924518E-01, -8.34272010E-05, + 2.72135383E-08, -7.24559554E-13, 5.01363344E+04, + 6.08902264E+01]), + NASA([1000.00, 3000.00], + [ 3.22892303E+00, 6.31264486E-02, -3.80582381E-05, + 1.08454069E-08, -1.18342512E-12, 4.78400840E+04, + 5.82016697E+00])), + note='G3B3') + +species(name='NAPHV', + atoms='C:10 H:7', + thermo=(NASA([300.00, 1000.00], + [-8.00768796E+00, 1.03041289E-01, -8.38190998E-05, + 2.76491726E-08, -8.88842208E-13, 4.99740633E+04, + 6.07298980E+01]), + NASA([1000.00, 3000.00], + [ 3.29950506E+00, 6.30133365E-02, -3.79760083E-05, + 1.08180756E-08, -1.18007697E-12, 4.76658373E+04, + 5.41215697E+00])), + note='G3B3') + +species(name='NAPHO', + atoms='C:10 H:7 O:1', + thermo=(NASA([200.00, 1000.00], + [-1.15176448E+00, 6.11354512E-02, 3.20151083E-05, + -9.94285290E-08, 4.79990043E-11, 1.14058756E+04, + 3.25584836E+01]), + NASA([1000.00, 6000.00], + [ 2.10591364E+01, 2.82563070E-02, -1.03328686E-05, + 1.68867034E-09, -1.01974767E-13, 4.09143507E+03, + -8.84963398E+01])), + note='THTHOXYT7/98') + +species(name='FLUORENE', + atoms='C:13 H:10', + thermo=(NASA([300.00, 1000.00], + [-1.12092800E+01, 1.29847800E-01, -9.07013380E-05, + 2.32288460E-08, 0.00000000E+00, 2.19426600E+04, + 7.48524200E+01]), + NASA([1000.00, 5000.00], + [ 2.31612871E+01, 3.92128530E-02, -1.25431510E-05, + 1.33503890E-09, 0.00000000E+00, 1.23102892E+04, + -1.03717257E+02]))) + +species(name='C14H10', + atoms='C:14 H:10', + thermo=(NASA([300.00, 1387.00], + [-8.67061479E+00, 1.30751909E-01, -1.00532524E-04, + 3.78085301E-08, -5.59154283E-12, 4.47563353E+04, + 6.98275686E+01]), + NASA([1387.00, 5000.00], + [ 3.35905687E+01, 3.03999884E-02, -1.05869652E-05, + 1.66527782E-09, -9.75498585E-14, 3.04676726E+04, + -1.56193464E+02])), + note='3/19/9THERM') + +species(name='C16H10', + atoms='C:16 H:10', + thermo=(NASA([300.00, 1000.00], + [-1.06811200E+01, 1.46535400E-01, -1.03943520E-04, + 2.70645390E-08, 0.00000000E+00, 2.52715000E+04, + 6.99617500E+01]), + NASA([1000.00, 5000.00], + [ 2.90747022E+01, 4.12337670E-02, -1.26077060E-05, + 1.27453580E-09, 0.00000000E+00, 1.41687238E+04, + -1.36431347E+02]))) + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction('H2 + M <=> H + H + M', [4.577000e+19, -1.4, 104400.0], + efficiencies='C2H6:3.0 CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 HE:0.83') + +# Reaction 2 +reaction('H2 + O <=> H + OH', [5.080000e+04, 2.67, 6292.0]) + +# Reaction 3 +reaction('H2 + OH <=> H + H2O', [4.380000e+13, 0.0, 6990.0]) + +# Reaction 4 +three_body_reaction('O + O + M <=> O2 + M', [6.165000e+15, -0.5, 0.0], + efficiencies='AR:0.83 C2H6:3.0 CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 HE:0.83') + +# Reaction 5 +reaction('O2 + H <=> O + OH', [1.040000e+14, 0.0, 15286.0]) + +# Reaction 6 +three_body_reaction('H + OH + M <=> H2O + M', [3.500000e+22, -2.0, 0.0], + efficiencies='AR:0.38 C2H6:3.0 CH4:2.0 H2:0.73 H2O:3.65') + +# Reaction 7 +reaction('O + H2O <=> OH + OH', [6.700000e+07, 1.704, 14986.8]) + +# Reaction 8 +three_body_reaction('O + H + M <=> OH + M', [4.714000e+18, -1.0, 0.0], + efficiencies='AR:0.75 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.5 H2O:12.0 HE:0.75') + +# Reaction 9 +three_body_reaction('H + O + M <=> OHV + M', [1.500000e+13, 0.0, 5975.0], + efficiencies='AR:0.35 H2:1.0 H2O:6.5 N2:0.4 O2:0.4') + +# Reaction 10 +reaction('OHV + H2O <=> OH + H2O', [5.930000e+12, 0.5, -860.0]) + +# Reaction 11 +reaction('OHV + H2 <=> OH + H2', [2.950000e+12, 0.5, -444.0]) + +# Reaction 12 +reaction('OHV + N2 <=> OH + N2', [1.080000e+11, 0.5, -1242.0]) + +# Reaction 13 +reaction('OHV + OH <=> OH + OH', [6.010000e+12, 0.5, -764.0]) + +# Reaction 14 +reaction('OHV + H <=> OH + H', [1.310000e+12, 0.5, -167.0]) + +# Reaction 15 +reaction('OHV + AR <=> OH + AR', [1.690000e+12, 0.0, 4135.0]) + +# Reaction 16 +reaction('OHV <=> OH', [1.450000e+06, 0.0, 0.0]) + +# Reaction 17 +reaction('OHV + O2 <=> OH + O2', [2.100000e+12, 0.5, -478.0]) + +# Reaction 18 +reaction('OHV + CO2 <=> OH + CO2', [2.750000e+12, 0.5, -968.0]) + +# Reaction 19 +reaction('OHV + CO <=> OH + CO', [3.230000e+12, 0.5, -787.0]) + +# Reaction 20 +reaction('OHV + CH4 <=> OH + CH4', [3.360000e+12, 0.5, -635.0]) + +# Reaction 21 +falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)', + kf=[2.000000e+12, 0.9, 48749.0], + kf0=[2.490000e+24, -2.3, 48749.0], + efficiencies='CO:2.8 CO2:1.6 H2:3.7 H2O:7.65 H2O2:7.7 HE:0.65 N2:1.5 O2:1.2', + falloff=Troe(A=0.43, T3=1e-30, T1=1e+30)) + +# Reaction 22 +reaction('H2O2 + H <=> H2O + OH', [2.410000e+13, 0.0, 3970.0]) + +# Reaction 23 +reaction('H2O2 + H <=> H2 + HO2', [2.150000e+10, 1.0, 6000.0]) + +# Reaction 24 +reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0]) + +# Reaction 25 +reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 318.0], + options='duplicate') + +# Reaction 26 +reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7269.0], + options='duplicate') + +# Reaction 27 +reaction('HO2 + H <=> OH + OH', [7.079000e+13, 0.0, 295.0]) + +# Reaction 28 +reaction('HO2 + H <=> H2 + O2', [1.140200e+10, 1.0827, 553.78]) + +# Reaction 29 +reaction('HO2 + O <=> OH + O2', [3.250000e+13, 0.0, 0.0]) + +# Reaction 30 +reaction('HO2 + OH <=> H2O + O2', [2.456000e+13, 0.0, -497.0]) + +# Reaction 31 +reaction('HO2 + HO2 <=> H2O2 + O2', [1.000000e+14, 0.0, 11040.883], + options='duplicate') + +# Reaction 32 +reaction('HO2 + HO2 <=> H2O2 + O2', [1.900000e+11, 0.0, -1408.9248], + options='duplicate') + +# Reaction 33 +falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', + kf=[4.650000e+12, 0.44, 0.0], + kf0=[1.737000e+19, -1.23, 0.0], + efficiencies='AR:0.5 C2H6:3.0 CH4:2.0 CO:1.9 CO2:3.8 H2:1.3 H2O:10.0 HE:0.64', + falloff=Troe(A=0.67, T3=1e-30, T1=1e+30, T2=1e+30)) + +# Reaction 34 +falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', + kf=[1.362000e+10, 0.0, 2384.0], + kf0=[1.173000e+24, -2.79, 4191.0], + efficiencies='AR:0.7 CO:1.75 CO2:3.6 H2:2.0 H2O:12.0 HE:0.7') + +# Reaction 35 +reaction('CO + OH <=> CO2 + H', [7.015000e+04, 2.053, -355.7], + options='duplicate') + +# Reaction 36 +reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.8], + options='duplicate') + +# Reaction 37 +reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17940.0]) + +# Reaction 38 +reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0]) + +# Reaction 39 +reaction('H + CO2 <=> OCHO', [7.500000e+13, 0.0, 29000.0]) + +# Reaction 40 +pdep_arrhenius('HOCO <=> CO + OH', + [(0.001, 'atm'), 1.550000e-08, 2.93, 8768.0], + [(0.003, 'atm'), 1.770000e+03, 0.34, 18076.0], + [(0.0296, 'atm'), 2.020000e+13, -1.87, 22755.0], + [(0.0987, 'atm'), 1.680000e+18, -3.05, 24323.0], + [(0.2961, 'atm'), 2.500000e+24, -4.63, 27067.0], + [(0.9869, 'atm'), 4.540000e+26, -5.12, 27572.0], + [(2.9607, 'atm'), 7.120000e+28, -5.6, 28535.0], + [(9.869, 'atm'), 5.480000e+29, -5.7, 28899.0], + [(29.607, 'atm'), 9.890000e+31, -6.19, 30518.0], + [(98.69, 'atm'), 5.740000e+33, -6.53, 32068.0], + [(296.07, 'atm'), 2.610000e+33, -6.29, 32231.0], + [(986.9, 'atm'), 6.300000e+32, -5.96, 32470.0]) + +# Reaction 41 +pdep_arrhenius('HOCO <=> CO2 + H', + [(0.001, 'atm'), 4.758000e+18, -3.817, 17676.0], + [(0.003, 'atm'), 2.225000e+20, -4.149, 19037.0], + [(0.0099, 'atm'), 7.564000e+21, -4.434, 20325.0], + [(0.0296, 'atm'), 9.107000e+24, -5.189, 22419.0], + [(0.0987, 'atm'), 3.144000e+29, -6.376, 25233.0], + [(0.2961, 'atm'), 1.150000e+32, -7.037, 26662.0], + [(0.9869, 'atm'), 1.069000e+36, -8.107, 29064.0], + [(2.9607, 'atm'), 2.438000e+36, -8.153, 29336.0], + [(9.869, 'atm'), 6.663000e+35, -7.919, 29217.0], + [(29.607, 'atm'), 1.723000e+38, -8.506, 31273.0], + [(98.69, 'atm'), 3.007000e+41, -9.29, 33966.0], + [(296.07, 'atm'), 6.767000e+36, -7.832, 31613.0], + [(986.9, 'atm'), 1.897000e+38, -8.047, 34240.0]) + +# Reaction 42 +falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', + kf=[1.270000e+16, -0.63, 383.0], + kf0=[2.477000e+33, -4.76, 2440.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) + +# Reaction 43 +reaction('CH4 + H <=> CH3 + H2', [6.140000e+05, 2.5, 9587.0]) + +# Reaction 44 +reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8600.0]) + +# Reaction 45 +reaction('CH4 + OH <=> CH3 + H2O', [5.830000e+04, 2.6, 2190.0]) + +# Reaction 46 +reaction('CH4 + HO2 <=> CH3 + H2O2', [1.130000e+01, 3.74, 21010.0]) + +# Reaction 47 +reaction('CH4 + CH3O2 <=> CH3 + CH3O2H', [9.600000e-01, 3.77, 17810.0]) + +# Reaction 48 +reaction('CH3 + HO2 <=> CH4 + O2', [1.160000e+05, 2.23, -3022.0]) + +# Reaction 49 +reaction('CH4 + CH2 <=> CH3 + CH3', [2.460000e+06, 2.0, 8270.0]) + +# Reaction 50 +reaction('CH2(S) + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) + +# Reaction 51 +reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) + +# Reaction 52 +reaction('CH2(S) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 53 +reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 54 +reaction('CH2(S) + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0]) + +# Reaction 55 +reaction('CH2(S) + O2 => H + OH + CO', [2.800000e+13, 0.0, 0.0]) + +# Reaction 56 +reaction('CH2(S) + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) + +# Reaction 57 +reaction('CH2(S) + O <=> CO + H2', [1.500000e+13, 0.0, 0.0]) + +# Reaction 58 +reaction('CH2(S) + O <=> HCO + H', [1.500000e+13, 0.0, 0.0]) + +# Reaction 59 +reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) + +# Reaction 60 +reaction('CH2(S) + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 61 +reaction('CH2(S) + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 62 +reaction('CH2(S) + CO2 <=> CH2O + CO', [1.400000e+13, 0.0, 0.0]) + +# Reaction 63 +falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)', + kf=[2.500000e+16, -0.8, 0.0], + kf0=[3.200000e+27, -3.14, 1230.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.68, T3=78.0, T1=1995.0, T2=5590.0)) + +# Reaction 64 +reaction('CH2 + O2 <=> HCO + OH', [1.060000e+13, 0.0, 1500.0]) + +# Reaction 65 +reaction('CH2 + O2 => CO2 + H + H', [2.640000e+12, 0.0, 1500.0]) + +# Reaction 66 +reaction('CH2 + O => CO + H + H', [5.000000e+13, 0.0, 0.0]) + +# Reaction 67 +reaction('CH2 + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 68 +reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) + +# Reaction 69 +reaction('CHV + AR <=> CH + AR', [4.000000e+11, 0.5, 0.0]) + +# Reaction 70 +reaction('CHV + H2O <=> CH + H2O', [5.300000e+13, 0.0, 0.0]) + +# Reaction 71 +reaction('CHV + CO <=> CH + CO', [2.440000e+12, 0.5, 0.0]) + +# Reaction 72 +reaction('CHV + CO2 <=> CH + CO2', [2.410000e-01, 4.3, -1694.0]) + +# Reaction 73 +reaction('CHV + O2 <=> CH + O2', [2.480000e+06, 2.14, -1720.0]) + +# Reaction 74 +reaction('CHV + H2 <=> CH + H2', [1.470000e+14, 0.0, 1361.0]) + +# Reaction 75 +reaction('CHV + CH4 <=> CH + CH4', [1.730000e+13, 0.0, 167.0]) + +# Reaction 76 +reaction('CHV <=> CH', [1.860000e+06, 0.0, 0.0]) + +# Reaction 77 +reaction('CHV + N2 <=> CH + N2', [3.030000e+02, 3.4, -381.0]) + +# Reaction 78 +three_body_reaction('C + H + M <=> CHV + M', [6.000000e+14, 0.0, 6940.0]) + +# Reaction 79 +reaction('CH + O2 <=> CO + OHV', [4.040000e+13, 0.0, 0.0]) + +# Reaction 80 +reaction('CH + O2 <=> HCO + O', [3.300000e+13, 0.0, 0.0]) + +# Reaction 81 +reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) + +# Reaction 82 +reaction('CH + H <=> C + H2', [1.100000e+14, 0.0, 0.0]) + +# Reaction 83 +reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 84 +reaction('CH + H2O <=> H + CH2O', [1.774000e+16, -1.22, 23.8]) + +# Reaction 85 +reaction('CH + CO2 <=> HCO + CO', [1.700000e+12, 0.0, 685.0]) + +# Reaction 86 +reaction('C + OH <=> CO + H', [5.000000e+13, 0.0, 0.0]) + +# Reaction 87 +reaction('C + O2 <=> CO + O', [5.000000e+13, 0.0, 0.0]) + +# Reaction 88 +falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)', + kf=[7.812000e+09, 0.9, 0.0], + kf0=[6.850000e+24, -3.0, 0.0], + falloff=Troe(A=0.6, T3=1000.0, T1=70.0, T2=1700.0)) + +# Reaction 89 +reaction('CH3 + O2 <=> CH3O + O', [7.546000e+12, 0.0, 28320.0]) + +# Reaction 90 +reaction('CH3 + O2 <=> CH2O + OH', [2.641000e+00, 3.283, 8105.0]) + +# Reaction 91 +reaction('CH3 + O <=> CH2O + H', [5.540000e+13, 0.05, -136.0]) + +# Reaction 92 +pdep_arrhenius('CH3 + OH <=> CH2(S) + H2O', + [(0.01, 'atm'), 4.936000e+14, -0.669, -445.8], + [(0.1, 'atm'), 1.207000e+15, -0.778, -175.6], + [(1.0, 'atm'), 5.282000e+17, -1.518, 1772.0], + [(10.0, 'atm'), 4.788000e+23, -3.155, 7003.0], + [(100.0, 'atm'), 8.433000e+19, -1.962, 8244.0]) + +# Reaction 93 +pdep_arrhenius('CH3 + OH <=> CH2O + H2', + [(0.01, 'atm'), 3.502000e+05, 1.441, -3244.0], + [(0.1, 'atm'), 8.854000e+05, 1.327, -2975.0], + [(1.0, 'atm'), 1.650000e+07, 0.973, -2010.0], + [(10.0, 'atm'), 5.374000e+09, 0.287, 280.0], + [(100.0, 'atm'), 9.494000e+18, -2.199, 9769.0]) + +# Reaction 94 +pdep_arrhenius('CH3 + OH <=> CH2OH + H', + [(0.01, 'atm'), 1.621000e+10, 0.965, 3214.0], + [(0.1, 'atm'), 1.807000e+10, 0.95, 3247.0], + [(1.0, 'atm'), 4.686000e+10, 0.833, 3566.0], + [(10.0, 'atm'), 1.525000e+13, 0.134, 5641.0], + [(100.0, 'atm'), 3.590000e+14, -0.186, 8601.0]) + +# Reaction 95 +pdep_arrhenius('CH3 + OH <=> H + CH3O', + [(0.01, 'atm'), 1.186000e+09, 1.016, 11940.0], + [(0.1, 'atm'), 1.188000e+09, 1.016, 11940.0], + [(1.0, 'atm'), 1.230000e+09, 1.011, 11950.0], + [(10.0, 'atm'), 1.798000e+09, 0.965, 12060.0], + [(100.0, 'atm'), 5.242000e+10, 0.551, 13070.0]) + +# Reaction 96 +pdep_arrhenius('CH3 + OH <=> HCOH + H2', + [(0.01, 'atm'), 8.674000e+08, 0.787, -3046.0], + [(0.1, 'atm'), 3.115000e+09, 0.63, -2669.0], + [(1.0, 'atm'), 1.557000e+11, 0.156, -1368.0], + [(10.0, 'atm'), 1.704000e+21, -2.641, 6412.0], + [(100.0, 'atm'), 7.250000e+20, -2.402, 9639.0]) + +# Reaction 97 +reaction('CH3 + OH <=> CH2 + H2O', [4.293000e+04, 2.568, 3997.8]) + +# Reaction 98 +reaction('CH3 + HO2 <=> CH3O + OH', [1.000000e+12, 0.269, -687.5]) + +# Reaction 99 +reaction('CH3O2 + O <=> CH3O + O2', [3.600000e+13, 0.0, 0.0]) + +# Reaction 100 +reaction('CH3O2 + H <=> CH3O + OH', [9.600000e+13, 0.0, 0.0]) + +# Reaction 101 +reaction('CH3O2 + OH <=> CH3OH + O2', [6.000000e+13, 0.0, 0.0]) + +# Reaction 102 +reaction('CH3O2 + HO2 <=> CH3O2H + O2', [2.470000e+11, 0.0, -1570.0]) + +# Reaction 103 +reaction('CH3O2 + H2O2 <=> CH3O2H + HO2', [2.410000e+12, 0.0, 9936.0]) + +# Reaction 104 +reaction('CH3O2 + CH3 <=> CH3O + CH3O', [5.080000e+12, 0.0, -1411.0]) + +# Reaction 105 +reaction('CH3O2 + CH3O2 => CH2O + CH3OH + O2', [3.110000e+14, -1.61, -1051.0]) + +# Reaction 106 +reaction('CH3O2 + CH3O2 => O2 + CH3O + CH3O', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 107 +reaction('H2 + CH3O2 <=> H + CH3O2H', [1.500000e+14, 0.0, 26030.0]) + +# Reaction 108 +reaction('CH3O2H <=> CH3O + OH', [6.310000e+14, 0.0, 42300.0]) + +# Reaction 109 +reaction('CH2O2H <=> CH2O + OH', [9.000000e+14, 0.0, 1500.0]) + +# Reaction 110 +falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)', + kf=[2.084000e+18, -0.615, 92540.6], + kf0=[1.500000e+43, -6.995, 97992.2], + falloff=Troe(A=-0.4748, T3=35580.0, T1=1116.0, T2=9023.0)) + +# Reaction 111 +falloff_reaction('CH3OH (+ M) <=> CH2(S) + H2O (+ M)', + kf=[3.121000e+18, -1.017, 91712.0], + kf0=[1.430000e+47, -8.227, 99417.1], + falloff=Troe(A=2.545, T3=3290.0, T1=47320.0, T2=47110.0)) + +# Reaction 112 +falloff_reaction('CH3OH (+ M) <=> CH2OH + H (+ M)', + kf=[7.896000e-03, 5.038, 84467.4], + kf0=[3.390000e+42, -7.244, 105230.3], + falloff=Troe(A=-73.91, T3=37050.0, T1=41500.0, T2=5220.0)) + +# Reaction 113 +reaction('CH3OH + H <=> CH3O + H2', [1.990000e+05, 2.56, 10300.0]) + +# Reaction 114 +reaction('CH3OH + H <=> CH2OH + H2', [3.070000e+05, 2.55, 5440.0]) + +# Reaction 115 +reaction('CH3OH + O <=> CH3O + OH', [3.880000e+04, 2.5, 3080.0]) + +# Reaction 116 +reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.0]) + +# Reaction 117 +reaction('CH3OH + OH <=> CH3O + H2O', [1.500000e+02, 3.03, -763.0]) + +# Reaction 118 +reaction('CH3OH + OH <=> CH2OH + H2O', [3.080000e+04, 2.65, -806.7]) + +# Reaction 119 +reaction('CH3OH + O2 <=> CH3O + HO2', [3.580000e+04, 2.27, 42764.5]) + +# Reaction 120 +reaction('CH3OH + O2 <=> CH2OH + HO2', [3.580000e+05, 2.27, 42764.5]) + +# Reaction 121 +reaction('CH3OH + HO2 <=> CH3O + H2O2', [1.220000e+12, 0.0, 20070.7]) + +# Reaction 122 +reaction('CH3OH + HO2 <=> CH2OH + H2O2', [3.260000e+13, 0.0, 18782.2]) + +# Reaction 123 +reaction('CH3OH + CH3 <=> CH2OH + CH4', [2.130000e-01, 3.953, 7055.1]) + +# Reaction 124 +reaction('CH3OH + CH3 <=> CH3O + CH4', [3.220000e+03, 2.425, 8579.5]) + +# Reaction 125 +reaction('CH3OH + HCO <=> CH2OH + CH2O', [9.630000e+03, 2.9, 13110.0]) + +# Reaction 126 +reaction('CH3OH + CH3O <=> CH2OH + CH3OH', [3.000000e+11, 0.0, 4074.0]) + +# Reaction 127 +reaction('CH3OH + CH3O2 <=> CH2OH + CH3O2H', [1.810000e+12, 0.0, 13710.0]) + +# Reaction 128 +reaction('CH2OH + O2 <=> CH2O + HO2', [1.510000e+15, -1.0, 0.0], + options='duplicate') + +# Reaction 129 +reaction('CH2OH + O2 <=> CH2O + HO2', [2.410000e+14, 0.0, 5017.0], + options='duplicate') + +# Reaction 130 +reaction('CH2OH + H <=> CH2O + H2', [6.000000e+12, 0.0, 0.0]) + +# Reaction 131 +reaction('CH2OH + HO2 <=> CH2O + H2O2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 132 +reaction('CH2OH + HCO <=> CH2O + CH2O', [1.800000e+14, 0.0, 0.0]) + +# Reaction 133 +reaction('CH2OH + HCO <=> CH3OH + CO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 134 +reaction('CH2OH + CH3O <=> CH2O + CH3OH', [2.400000e+13, 0.0, 0.0]) + +# Reaction 135 +reaction('CH2OH + OH <=> H2O + CH2O', [2.400000e+13, 0.0, 0.0]) + +# Reaction 136 +reaction('CH2OH + O <=> OH + CH2O', [4.200000e+13, 0.0, 0.0]) + +# Reaction 137 +reaction('CH2OH + CH2OH <=> CH2O + CH3OH', [3.000000e+12, 0.0, 0.0]) + +# Reaction 138 +reaction('CH2OH + HO2 <=> HOCH2O + OH', [1.000000e+13, 0.0, 0.0]) + +# Reaction 139 +reaction('CH3O + O2 <=> CH2O + HO2', [4.380000e-19, 9.5, -5501.0]) + +# Reaction 140 +reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 141 +reaction('CH3O + HO2 <=> CH2O + H2O2', [3.010000e+11, 0.0, 0.0]) + +# Reaction 142 +reaction('CH3O + CH3 <=> CH2O + CH4', [1.200000e+13, 0.0, 0.0]) + +# Reaction 143 +reaction('CH3O + CH3O <=> CH3OH + CH2O', [6.030000e+13, 0.0, 0.0]) + +# Reaction 144 +reaction('HCOH + O2 => CO2 + H + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 145 +reaction('HCOH + O2 <=> CO2 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 146 +reaction('HCOH + O => CO2 + H + H', [5.000000e+13, 0.0, 0.0]) + +# Reaction 147 +reaction('HCOH + O => CO + OH + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 148 +reaction('HCOH + H <=> CH2O + H', [2.000000e+14, 0.0, 0.0]) + +# Reaction 149 +reaction('HCOH + OH <=> HCO + H2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 150 +falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)', + kf=[1.090000e+12, 0.48, -260.0], + kf0=[1.350000e+24, -2.57, 1425.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) + +# Reaction 151 +falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)', + kf=[4.300000e+07, 1.5, 79600.0], + kf0=[5.070000e+27, -3.42, 84348.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) + +# Reaction 152 +reaction('CH2O + O2 <=> HCO + HO2', [8.070000e+15, 0.0, 53420.0]) + +# Reaction 153 +reaction('CH2O + O <=> HCO + OH', [6.260000e+09, 1.15, 2260.0]) + +# Reaction 154 +reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2740.0]) + +# Reaction 155 +reaction('CH2O + OH <=> HCO + H2O', [7.820000e+07, 1.63, -1055.0]) + +# Reaction 156 +reaction('CH2O + HO2 <=> HCO + H2O2', [1.880000e+04, 2.7, 11520.0]) + +# Reaction 157 +reaction('CH2O + CH3 <=> HCO + CH4', [3.830000e+01, 3.36, 4312.0]) + +# Reaction 158 +reaction('CH2O + O2CHO <=> HCO + HO2CHO', [1.990000e+12, 0.0, 11660.0]) + +# Reaction 159 +reaction('CH2O + OCHO <=> HCO + HOCHO', [5.600000e+12, 0.0, 13600.0]) + +# Reaction 160 +reaction('CH2O + CH3O <=> HCO + CH3OH', [6.620000e+11, 0.0, 2294.0]) + +# Reaction 161 +reaction('CH2O + CH3O2 <=> HCO + CH3O2H', [1.990000e+12, 0.0, 11660.0]) + +# Reaction 162 +three_body_reaction('HCO + M <=> H + CO + M', [5.700000e+11, 0.66, 14870.0], + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 163 +reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 410.0]) + +# Reaction 164 +reaction('HCO + O <=> CO + OH', [3.020000e+13, 0.0, 0.0]) + +# Reaction 165 +reaction('HCO + H <=> CO + H2', [7.340000e+13, 0.0, 0.0]) + +# Reaction 166 +reaction('HCO + OH <=> CO + H2O', [3.011000e+13, 0.0, 0.0]) + +# Reaction 167 +reaction('HCO + CH3 <=> CO + CH4', [2.650000e+13, 0.0, 0.0]) + +# Reaction 168 +reaction('HCO + HCO <=> CO + CH2O', [1.800000e+13, 0.0, 0.0]) + +# Reaction 169 +reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 170 +reaction('HCO + HO2 => CO2 + H + OH', [3.000000e+13, 0.0, 0.0]) + +# Reaction 171 +reaction('HCO + HCO => H2 + CO + CO', [3.000000e+12, 0.0, 0.0]) + +# Reaction 172 +falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)', + kf=[5.400000e+11, 0.454, 3600.0], + kf0=[1.270000e+32, -4.82, 6530.0], + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) + +# Reaction 173 +falloff_reaction('CH3O (+ M) <=> CH2O + H (+ M)', + kf=[6.800000e+13, 0.0, 26170.0], + kf0=[1.867000e+25, -3.0, 24307.0], + efficiencies='C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.9, T3=2500.0, T1=1300.0, T2=1e+99)) + +# Reaction 174 +reaction('CH2O + OH <=> HOCH2O', [6.320000e+06, 1.63, 4284.0]) + +# Reaction 175 +pdep_arrhenius('HOCH2O <=> HOCHO + H', + [(0.001, 'atm'), 2.042000e+12, -1.61, 7280.0], + [(0.004, 'atm'), 8.065000e+13, -1.9, 8110.0], + [(0.018, 'atm'), 3.550000e+15, -2.2, 8990.0], + [(0.075, 'atm'), 1.560000e+17, -2.5, 9910.0], + [(0.316, 'atm'), 5.389000e+18, -2.77, 10850.0], + [(1.334, 'atm'), 8.624000e+19, -2.93, 11730.0], + [(5.623, 'atm'), 2.405000e+20, -2.87, 12430.0], + [(23.714, 'atm'), 3.214000e+19, -2.42, 12740.0], + [(100.0, 'atm'), 1.032000e+17, -1.48, 12480.0]) + +# Reaction 176 +reaction('CH2O + HO2 <=> OCH2O2H', [1.500000e+11, 0.0, 11900.0]) + +# Reaction 177 +reaction('OCH2O2H <=> HOCH2O2', [3.000000e+11, 0.0, 8600.0]) + +# Reaction 178 +reaction('HOCH2O2 + HO2 <=> HOCH2O2H + O2', [3.500000e+10, 0.0, -3275.0]) + +# Reaction 179 +reaction('HOCH2O + OH <=> HOCH2O2H', [1.000000e+13, 0.0, 0.0]) + +# Reaction 180 +reaction('HCO + O2 <=> O2CHO', [1.200000e+11, 0.0, -1100.0]) + +# Reaction 181 +reaction('HOCHO <=> CO + H2O', [2.450000e+12, 0.0, 60470.0]) + +# Reaction 182 +reaction('HOCHO <=> CO2 + H2', [2.950000e+09, 0.0, 48520.0]) + +# Reaction 183 +reaction('OCHO + HO2 <=> HOCHO + O2', [3.500000e+10, 0.0, -3275.0]) + +# Reaction 184 +reaction('OCHO + H2O2 <=> HOCHO + HO2', [2.400000e+12, 0.0, 10000.0]) + +# Reaction 185 +reaction('HOCHO + H => H2 + CO2 + H', [4.240000e+06, 2.1, 4868.0]) + +# Reaction 186 +reaction('HOCHO + H => H2 + CO + OH', [6.030000e+13, -0.35, 2988.0]) + +# Reaction 187 +reaction('HOCHO + O => CO + OH + OH', [1.770000e+18, -1.9, 2975.0]) + +# Reaction 188 +reaction('HOCHO + OH => H2O + CO2 + H', [2.620000e+06, 2.06, 916.0]) + +# Reaction 189 +reaction('HOCHO + OH => H2O + CO + OH', [1.850000e+07, 1.51, -962.0]) + +# Reaction 190 +reaction('HOCHO + CH3 => CH4 + CO + OH', [3.900000e-07, 5.8, 2200.0]) + +# Reaction 191 +reaction('HOCHO + HO2 => H2O2 + CO + OH', [1.000000e+12, 0.0, 11920.0]) + +# Reaction 192 +reaction('OCHO + OH <=> HO2CHO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 193 +falloff_reaction('CH3 + CH3 (+ M) <=> C2H6 (+ M)', + kf=[2.277000e+15, -0.69, 174.9], + kf0=[8.054000e+31, -3.75, 981.6], + efficiencies='CO:2.0 CO2:3.0 H2O:5.0', + falloff=Troe(A=0.0, T3=570.0, T1=1e+30, T2=1e+30)) + +# Reaction 194 +falloff_reaction('C2H5 + H (+ M) <=> C2H6 (+ M)', + kf=[5.210000e+17, -0.99, 1580.0], + kf0=[1.990000e+41, -7.08, 6685.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.842, T3=125.0, T1=2219.0, T2=6882.0)) + +# Reaction 195 +pdep_arrhenius('CH3 + CH3 <=> H + C2H5', + [(0.01, 'atm'), 4.740000e+12, 0.105, 10664.3], + [(0.1, 'atm'), 2.570000e+13, -0.096, 11406.1], + [(1.0, 'atm'), 3.100000e+14, -0.362, 13372.5], + [(10.0, 'atm'), 2.150000e+10, 0.885, 13532.5], + [(100.0, 'atm'), 1.032000e+02, 3.23, 11236.1]) + +# Reaction 196 +reaction('C2H6 + O2 <=> C2H5 + HO2', [6.030000e+13, 0.0, 51870.0]) + +# Reaction 197 +reaction('C2H6 + O <=> C2H5 + OH', [3.550000e+06, 2.4, 5830.0]) + +# Reaction 198 +reaction('C2H6 + H <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) + +# Reaction 199 +reaction('C2H6 + OH <=> C2H5 + H2O', [1.480000e+07, 1.9, 950.0]) + +# Reaction 200 +reaction('C2H6 + HO2 <=> C2H5 + H2O2', [3.460000e+01, 3.61, 16920.0]) + +# Reaction 201 +reaction('C2H6 + CH <=> C2H5 + CH2', [1.100000e+14, 0.0, -260.0]) + +# Reaction 202 +reaction('C2H6 + CH2(S) <=> C2H5 + CH3', [1.200000e+14, 0.0, 0.0]) + +# Reaction 203 +reaction('C2H6 + CH3 <=> C2H5 + CH4', [5.550000e-04, 4.72, 3231.0]) + +# Reaction 204 +reaction('C2H6 + CH3O <=> C2H5 + CH3OH', [2.410000e+11, 0.0, 7090.0]) + +# Reaction 205 +reaction('C2H6 + CH3O2 <=> C2H5 + CH3O2H', [1.940000e+01, 3.64, 17100.0]) + +# Reaction 206 +reaction('C2H6 + C2H5O2 <=> C2H5 + C2H5O2H', [8.600000e+00, 3.76, 17200.0]) + +# Reaction 207 +falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', + kf=[9.569000e+08, 1.463, 1355.0], + kf0=[1.419000e+39, -6.642, 5769.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=-0.569, T3=299.0, T1=-9147.0, T2=152.4)) + +# Reaction 208 +reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0]) + +# Reaction 209 +reaction('C2H4 + C2H4 <=> C2H5 + C2H3', [4.820000e+14, 0.0, 71530.0]) + +# Reaction 210 +reaction('C2H5 + CH3 <=> CH4 + C2H4', [1.180000e+04, 2.45, -2921.0]) + +# Reaction 211 +reaction('C2H5 + O <=> CH3CHO + H', [1.100000e+14, 0.0, 0.0]) + +# Reaction 212 +reaction('C2H5 + HO2 <=> C2H5O + OH', [1.100000e+13, 0.0, 0.0]) + +# Reaction 213 +reaction('C2H5 + CH3O2 <=> C2H5O + CH3O', [8.000000e+12, 0.0, -1000.0]) + +# Reaction 214 +pdep_arrhenius('C2H5 + O2 <=> C2H5O2', + [(0.04, 'atm'), 3.398000e+53, -13.9, 9279.0], + [(1.0, 'atm'), 9.362000e+59, -15.28, 14240.0], + [(10.0, 'atm'), 1.262000e+60, -14.91, 16240.0]) + +# Reaction 215 +pdep_arrhenius('C2H5 + O2 <=> C2H4O2H', + [(0.04, 'atm'), 2.103000e+34, -9.01, 5444.0], + [(1.0, 'atm'), 4.884000e+33, -8.31, 7710.0], + [(10.0, 'atm'), 1.705000e+45, -11.49, 14590.0]) + +# Reaction 216 +pdep_arrhenius('C2H5 + O2 <=> C2H4 + HO2', + [(0.04, 'atm'), 2.094000e+09, 0.49, -391.4], + [(1.0, 'atm'), 1.843000e+07, 1.13, -720.6], + [(10.0, 'atm'), 7.561000e+14, -1.01, 4749.0]) + +# Reaction 217 +pdep_arrhenius('C2H5 + O2 <=> C2H4O1-2 + OH', + [(0.04, 'atm'), 1.303000e+03, 1.93, -502.7], + [(1.0, 'atm'), 2.438000e+02, 2.18, -62.5], + [(10.0, 'atm'), 4.621000e+09, 0.15, 5409.0]) + +# Reaction 218 +pdep_arrhenius('C2H5 + O2 <=> CH3CHO + OH', + [(0.04, 'atm'), 4.908000e-06, 4.76, 254.3], + [(1.0, 'atm'), 6.803000e-02, 3.57, 2643.0], + [(10.0, 'atm'), 8.265000e+02, 2.41, 5285.0]) + +# Reaction 219 +pdep_arrhenius('C2H4O2H <=> C2H5O2', + [(0.04, 'atm'), 2.653000e-16, 6.96, 2396.0], + [(1.0, 'atm'), 1.064000e+41, -10.1, 26030.0], + [(10.0, 'atm'), 1.203000e+36, -8.13, 27020.0]) + +# Reaction 220 +pdep_arrhenius('C2H5O2 <=> CH3CHO + OH', + [(0.04, 'atm'), 1.237000e+35, -9.42, 36360.0], + [(1.0, 'atm'), 1.687000e+36, -9.22, 38700.0], + [(10.0, 'atm'), 2.520000e+41, -10.2, 43710.0]) + +# Reaction 221 +pdep_arrhenius('C2H5O2 <=> C2H4 + HO2', + [(0.04, 'atm'), 1.782000e+32, -7.1, 32840.0], + [(1.0, 'atm'), 2.701000e+37, -8.47, 35840.0], + [(10.0, 'atm'), 1.980000e+38, -8.46, 37900.0]) + +# Reaction 222 +pdep_arrhenius('C2H5O2 <=> C2H4O1-2 + OH', + [(0.04, 'atm'), 5.778000e+45, -11.9, 4112.0], + [(1.0, 'atm'), 1.916000e+43, -10.75, 42400.0], + [(10.0, 'atm'), 3.965000e+43, -10.46, 45580.0]) + +# Reaction 223 +pdep_arrhenius('C2H4O2H <=> C2H4O1-2 + OH', + [(0.04, 'atm'), 8.959000e+38, -9.4, 20660.0], + [(1.0, 'atm'), 1.224000e+37, -8.32, 21460.0], + [(10.0, 'atm'), 8.848000e+30, -6.08, 20660.0]) + +# Reaction 224 +pdep_arrhenius('C2H4O2H <=> C2H4 + HO2', + [(0.04, 'atm'), 3.918000e+40, -10.2, 22250.0], + [(1.0, 'atm'), 6.825000e+40, -9.61, 23840.0], + [(10.0, 'atm'), 3.980000e+34, -7.25, 23250.0]) + +# Reaction 225 +pdep_arrhenius('C2H4O2H <=> CH3CHO + OH', + [(0.04, 'atm'), 5.819000e+26, -7.97, 20860.0], + [(1.0, 'atm'), 5.520000e+34, -9.88, 26230.0], + [(10.0, 'atm'), 1.188000e+34, -9.02, 29210.0]) + +# Reaction 226 +reaction('C2H5O2 + HO2 <=> C2H5O2H + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 227 +reaction('C2H5O2 + CH2O <=> C2H5O2H + HCO', [1.990000e+12, 0.0, 11660.0]) + +# Reaction 228 +reaction('C2H5O2 + CH4 <=> C2H5O2H + CH3', [1.810000e+11, 0.0, 18480.0]) + +# Reaction 229 +reaction('C2H5O2 + CH3OH <=> C2H5O2H + CH2OH', [1.810000e+12, 0.0, 13710.0]) + +# Reaction 230 +reaction('C2H5O2 + H2 <=> C2H5O2H + H', [1.500000e+14, 0.0, 26030.0]) + +# Reaction 231 +reaction('C2H5O2H <=> C2H5O + OH', [6.310000e+14, 0.0, 42300.0]) + +# Reaction 232 +reaction('C2H4O1-2 <=> CH3 + HCO', [3.630000e+13, 0.0, 57200.0]) + +# Reaction 233 +reaction('C2H4O1-2 <=> CH3CHO', [7.407000e+12, 0.0, 53800.0]) + +# Reaction 234 +reaction('C2H4O1-2 + H <=> C2H3O1-2 + H2', [8.000000e+13, 0.0, 9680.0]) + +# Reaction 235 +reaction('C2H4O1-2 + OH <=> C2H3O1-2 + H2O', [1.780000e+13, 0.0, 3610.0]) + +# Reaction 236 +reaction('C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2', [1.130000e+13, 0.0, 30430.0]) + +# Reaction 237 +reaction('C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4', [1.070000e+12, 0.0, 11830.0]) + +# Reaction 238 +reaction('C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH', [1.200000e+11, 0.0, 6750.0]) + +# Reaction 239 +reaction('C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H', [1.130000e+13, 0.0, 30430.0]) + +# Reaction 240 +reaction('C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H', [1.130000e+13, 0.0, 30430.0]) + +# Reaction 241 +reaction('C2H3O1-2 <=> CH3CO', [8.500000e+14, 0.0, 14000.0]) + +# Reaction 242 +reaction('C2H3O1-2 <=> CH2CHO', [1.000000e+14, 0.0, 14000.0]) + +# Reaction 243 +falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', + kf=[6.080000e+12, 0.27, 280.0], + kf0=[1.400000e+30, -3.86, 3320.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) + +# Reaction 244 +falloff_reaction('C2H4 (+ M) <=> H2 + H2CC (+ M)', + kf=[8.000000e+12, 0.44, 88770.0], + kf0=[7.000000e+50, -9.31, 99860.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) + +# Reaction 245 +reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.1]) + +# Reaction 246 +reaction('C2H4 + H <=> C2H3 + H2', [5.070000e+07, 1.93, 12950.0]) + +# Reaction 247 +reaction('C2H4 + OH <=> C2H3 + H2O', [2.230000e+04, 2.745, 2215.5]) + +# Reaction 248 +reaction('C2H4 + CH3O <=> C2H3 + CH3OH', [1.200000e+11, 0.0, 6750.0]) + +# Reaction 249 +reaction('C2H4 + CH3O2 <=> C2H3 + CH3O2H', [8.590000e+00, 3.754, 27132.0]) + +# Reaction 250 +reaction('C2H4 + C2H5O2 <=> C2H3 + C2H5O2H', [8.590000e+00, 3.754, 27132.0]) + +# Reaction 251 +reaction('C2H4 + CH3CO3 <=> C2H3 + CH3CO3H', [1.130000e+13, 0.0, 30430.0]) + +# Reaction 252 +reaction('C2H4 + CH3 <=> C2H3 + CH4', [9.760000e+02, 2.947, 15148.0], + options='duplicate') + +# Reaction 253 +reaction('C2H4 + CH3 <=> C2H3 + CH4', [8.130000e-05, 4.417, 8835.8], + options='duplicate') + +# Reaction 254 +reaction('C2H4 + O <=> CH3 + HCO', [7.453000e+06, 1.88, 183.0]) + +# Reaction 255 +reaction('C2H4 + O <=> CH2CHO + H', [6.098000e+06, 1.88, 183.0]) + +# Reaction 256 +reaction('CH + CH4 <=> C2H4 + H', [6.000000e+13, 0.0, 0.0]) + +# Reaction 257 +reaction('CH2(S) + CH3 <=> C2H4 + H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 258 +pdep_arrhenius('C2H4 + OH <=> CH3 + CH2O', + [(0.01, 'atm'), 5.350000e+00, 2.92, -1732.7], + [(0.025, 'atm'), 3.190000e+01, 2.71, -1172.3], + [(0.1, 'atm'), 5.550000e+02, 2.36, -180.8], + [(1.0, 'atm'), 1.780000e+05, 1.68, 2060.5], + [(10.0, 'atm'), 2.370000e+09, 0.56, 6006.7], + [(100.0, 'atm'), 2.760000e+13, -0.5, 11455.1]) + +# Reaction 259 +pdep_arrhenius('C2H4 + OH <=> CH3CHO + H', + [(0.01, 'atm'), 2.370000e-07, 5.3, -2050.6], + [(0.025, 'atm'), 8.730000e-05, 4.57, -618.0], + [(0.1, 'atm'), 4.030000e-01, 3.54, 1881.7], + [(1.0, 'atm'), 2.380000e-02, 3.91, 1722.7], + [(10.0, 'atm'), 8.250000e+08, 1.01, 10507.3], + [(100.0, 'atm'), 6.800000e+09, 0.81, 13867.3]) + +# Reaction 260 +pdep_arrhenius('C2H4 + OH <=> C2H3OH + H', + [(0.01, 'atm'), 1.040000e+04, 2.6, 4121.0], + [(0.025, 'atm'), 1.070000e+04, 2.6, 4129.0], + [(0.1, 'atm'), 1.520000e+04, 2.56, 4238.3], + [(1.0, 'atm'), 3.190000e+05, 2.19, 5255.6], + [(10.0, 'atm'), 1.940000e+08, 1.43, 7828.8], + [(100.0, 'atm'), 8.550000e+10, 0.75, 11490.8]) + +# Reaction 261 +pdep_arrhenius('C2H4 + OH <=> PC2H4OH', + [(0.01, 'atm'), 1.740000e+43, -10.461, 7698.7], + [(0.025, 'atm'), 3.250000e+37, -8.629, 5214.7], + [(0.1, 'atm'), 1.840000e+35, -7.75, 4908.9], + [(1.0, 'atm'), 2.560000e+36, -7.752, 6946.1], + [(10.0, 'atm'), 3.700000e+33, -6.573, 7605.9], + [(100.0, 'atm'), 1.120000e+26, -4.101, 5757.0]) + +# Reaction 262 +reaction('C2H4 + HO2 <=> C2H4O1-2 + OH', [3.345000e+12, 0.0, 17190.0]) + +# Reaction 263 +reaction('C2H4 + CH3O2 <=> C2H4O1-2 + CH3O', [2.820000e+12, 0.0, 17110.0]) + +# Reaction 264 +reaction('C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O', [2.820000e+12, 0.0, 17110.0]) + +# Reaction 265 +falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)', + kf=[1.710000e+10, 1.266, 2709.0], + kf0=[6.346000e+31, -4.664, 3780.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.788, T3=-10200.0, T1=1e-30)) + +# Reaction 266 +pdep_arrhenius('C2H3 + O2 <=> C2H3OO', + [(0.01, 'atm'), 1.550000e+24, -5.45, 9662.0], + [(0.1, 'atm'), 3.480000e+56, -15.01, 19160.0], + [(0.316, 'atm'), 1.250000e+64, -16.97, 21290.0], + [(1.0, 'atm'), 3.340000e+61, -15.79, 20150.0], + [(3.16, 'atm'), 7.340000e+53, -13.11, 17300.0], + [(10.0, 'atm'), 4.160000e+48, -11.21, 16000.0], + [(31.6, 'atm'), 2.330000e+43, -9.38, 14810.0], + [(100.0, 'atm'), 3.410000e+39, -8.04, 14360.0], + options='duplicate') + +# Reaction 267 +pdep_arrhenius('C2H3 + O2 <=> C2H3OO', + [(0.01, 'atm'), 1.780000e-09, 4.15, -4707.0], + [(0.1, 'atm'), 2.360000e+22, -4.52, 2839.0], + [(0.316, 'atm'), 2.000000e+26, -5.43, 2725.0], + [(1.0, 'atm'), 6.130000e+28, -5.89, 3154.0], + [(3.16, 'atm'), 2.140000e+29, -5.8, 3520.0], + [(10.0, 'atm'), 3.480000e+28, -5.37, 3636.0], + [(31.6, 'atm'), 3.320000e+27, -4.95, 3610.0], + [(100.0, 'atm'), 1.030000e+27, -4.72, 3680.0], + options='duplicate') + +# Reaction 268 +pdep_arrhenius('C2H3 + O2 <=> CHCHO + OH', + [(0.01, 'atm'), 3.910000e+11, -0.11, 2131.0], + [(0.1, 'atm'), 1.130000e+09, 0.55, 46.0], + [(0.316, 'atm'), 8.460000e+08, 0.56, 0.7], + [(1.0, 'atm'), 2.750000e+14, -1.83, 4.6], + [(3.16, 'atm'), 2.580000e+20, -2.84, 7530.0], + [(10.0, 'atm'), 9.180000e+14, -2.26, -0.4], + [(31.6, 'atm'), 6.110000e+25, -4.21, 13050.0], + [(100.0, 'atm'), 1.650000e+30, -5.35, 18430.0], + options='duplicate') + +# Reaction 269 +pdep_arrhenius('C2H3 + O2 <=> CHCHO + OH', + [(0.01, 'atm'), 9.910000e+11, -0.66, -0.6], + [(0.1, 'atm'), 6.940000e+14, -1.16, 4542.0], + [(0.316, 'atm'), 2.790000e+13, -0.72, 3479.0], + [(1.0, 'atm'), 4.990000e+11, -0.14, 1995.0], + [(3.16, 'atm'), 2.350000e+10, 0.23, 1573.0], + [(10.0, 'atm'), 1.700000e+14, -0.82, 4450.0], + [(31.6, 'atm'), 1.420000e+11, 0.05, 3774.0], + [(100.0, 'atm'), 3.170000e+11, -0.02, 5338.0], + options='duplicate') + +# Reaction 270 +pdep_arrhenius('C2H3 + O2 <=> CH2CHO + O', + [(0.01, 'atm'), 7.880000e+20, -2.67, 6742.0], + [(0.1, 'atm'), 7.720000e+20, -2.67, 6713.0], + [(0.316, 'atm'), 9.870000e+20, -2.7, 6724.0], + [(1.0, 'atm'), 7.100000e+20, -2.65, 6489.0], + [(3.16, 'atm'), 4.500000e+20, -2.53, 6406.0], + [(10.0, 'atm'), 1.760000e+23, -3.22, 8697.0], + [(31.6, 'atm'), 3.140000e+25, -3.77, 11530.0], + [(100.0, 'atm'), 1.020000e+26, -3.8, 13910.0], + options='duplicate') + +# Reaction 271 +pdep_arrhenius('C2H3 + O2 <=> CH2CHO + O', + [(0.01, 'atm'), 1.360000e+10, 0.62, -277.6], + [(0.1, 'atm'), 1.420000e+10, 0.62, -247.7], + [(0.316, 'atm'), 1.660000e+10, 0.6, -162.5], + [(1.0, 'atm'), 2.020000e+10, 0.58, 38.4], + [(3.16, 'atm'), 9.750000e+09, 0.67, 248.0], + [(10.0, 'atm'), 7.340000e+09, 0.72, 778.1], + [(31.6, 'atm'), 1.570000e+09, 0.92, 1219.0], + [(100.0, 'atm'), 7.850000e+07, 1.28, 1401.0], + options='duplicate') + +# Reaction 272 +pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', + [(0.01, 'atm'), 1.080000e+07, 1.28, 3322.0], + [(0.1, 'atm'), 7.750000e+06, 1.33, 3216.0], + [(0.316, 'atm'), 1.210000e+07, 1.27, 3311.0], + [(1.0, 'atm'), 2.150000e+07, 1.19, 3367.0], + [(3.16, 'atm'), 1.130000e+08, 1.0, 3695.0], + [(10.0, 'atm'), 1.310000e+11, 0.12, 5872.0], + [(31.6, 'atm'), 1.190000e+09, 0.82, 5617.0], + [(100.0, 'atm'), 1.060000e+17, -1.45, 12230.0], + options='duplicate') + +# Reaction 273 +pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', + [(0.01, 'atm'), 4.760000e+01, 2.75, -796.4], + [(0.1, 'atm'), 5.160000e+01, 2.73, -768.3], + [(0.316, 'atm'), 5.550000e+01, 2.73, -658.5], + [(1.0, 'atm'), 4.600000e+01, 2.76, -492.8], + [(3.16, 'atm'), 3.750000e+00, 3.07, -601.0], + [(10.0, 'atm'), 5.480000e+00, 3.07, 85.7], + [(31.6, 'atm'), 4.470000e+08, 0.0, 955.0], + [(100.0, 'atm'), 2.020000e+01, 2.94, 1847.0], + options='duplicate') + +# Reaction 274 +pdep_arrhenius('C2H3 + O2 <=> CHOCHO + H', + [(0.01, 'atm'), 4.790000e+14, -1.03, 912.0], + [(0.1, 'atm'), 5.030000e+14, -1.04, 922.5], + [(0.316, 'atm'), 6.430000e+14, -1.07, 982.9], + [(1.0, 'atm'), 3.730000e+15, -1.29, 1441.0], + [(3.16, 'atm'), 2.440000e+18, -2.13, 3234.0], + [(10.0, 'atm'), 1.300000e+15, -1.09, 2393.0], + [(31.6, 'atm'), 3.570000e+33, -6.5, 14910.0], + [(100.0, 'atm'), 3.280000e+31, -5.76, 16250.0], + options='duplicate') + +# Reaction 275 +pdep_arrhenius('C2H3 + O2 <=> CHOCHO + H', + [(0.01, 'atm'), 2.800000e-04, 4.04, -7019.0], + [(0.1, 'atm'), 3.450000e-04, 4.01, -6978.0], + [(0.316, 'atm'), 9.730000e-04, 3.89, -6768.0], + [(1.0, 'atm'), 4.980000e-01, 3.15, -5496.0], + [(3.16, 'atm'), 1.340000e+05, 1.67, -2931.0], + [(10.0, 'atm'), 4.500000e+15, -3.08, -4836.0], + [(31.6, 'atm'), 3.840000e+10, 0.22, 941.3], + [(100.0, 'atm'), 2.750000e+08, 0.83, 857.6], + options='duplicate') + +# Reaction 276 +pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', + [(0.01, 'atm'), 8.660000e+02, 2.41, 6061.0], + [(0.1, 'atm'), 8.910000e+02, 2.41, 6078.0], + [(0.316, 'atm'), 9.430000e+02, 2.4, 6112.0], + [(1.0, 'atm'), 1.060000e+03, 2.39, 6180.0], + [(3.16, 'atm'), 1.090000e+03, 2.38, 6179.0], + [(10.0, 'atm'), 1.390000e+03, 2.36, 6074.0], + [(31.6, 'atm'), 2.490000e+06, 1.42, 8480.0], + [(100.0, 'atm'), 1.660000e+10, 0.36, 12010.0], + options='duplicate') + +# Reaction 277 +pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', + [(0.01, 'atm'), 1.820000e-01, 3.12, 1331.0], + [(0.1, 'atm'), 2.070000e-01, 3.11, 1383.0], + [(0.316, 'atm'), 2.710000e-01, 3.08, 1496.0], + [(1.0, 'atm'), 5.260000e-01, 3.01, 1777.0], + [(3.16, 'atm'), 1.370000e+00, 2.9, 2225.0], + [(10.0, 'atm'), 4.190000e-01, 2.93, 2052.0], + [(31.6, 'atm'), 1.190000e-04, 4.21, 2043.0], + [(100.0, 'atm'), 1.300000e-03, 3.97, 3414.0], + options='duplicate') + +# Reaction 278 +pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', + [(0.01, 'atm'), 2.490000e+36, -7.6, 12640.0], + [(0.1, 'atm'), 2.430000e+36, -7.6, 12610.0], + [(0.316, 'atm'), 1.950000e+36, -7.57, 12490.0], + [(1.0, 'atm'), 2.730000e+35, -7.32, 11820.0], + [(3.16, 'atm'), 1.430000e+36, -7.47, 12460.0], + [(10.0, 'atm'), 5.180000e+35, -7.2, 13430.0], + [(31.6, 'atm'), 3.190000e+20, -2.57, 5578.0], + [(100.0, 'atm'), 2.730000e+33, -6.28, 16000.0], + options='duplicate') + +# Reaction 279 +pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', + [(0.01, 'atm'), 4.540000e+15, -1.28, 515.3], + [(0.1, 'atm'), 4.590000e+15, -1.28, 513.0], + [(0.316, 'atm'), 4.810000e+15, -1.29, 520.6], + [(1.0, 'atm'), 6.080000e+15, -1.31, 645.7], + [(3.16, 'atm'), 9.450000e+15, -1.36, 1066.0], + [(10.0, 'atm'), 2.560000e+15, -1.18, 1429.0], + [(31.6, 'atm'), 1.030000e+69, -19.23, 14760.0], + [(100.0, 'atm'), 4.210000e+10, 0.19, 830.6], + options='duplicate') + +# Reaction 280 +pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', + [(0.01, 'atm'), 5.820000e+36, -7.6, 12640.0], + [(0.1, 'atm'), 5.660000e+36, -7.6, 12610.0], + [(0.316, 'atm'), 4.550000e+36, -7.57, 12490.0], + [(1.0, 'atm'), 6.360000e+35, -7.32, 11820.0], + [(3.16, 'atm'), 3.350000e+36, -7.47, 12460.0], + [(10.0, 'atm'), 1.210000e+36, -7.2, 13430.0], + [(31.6, 'atm'), 7.430000e+20, -2.57, 5578.0], + [(100.0, 'atm'), 6.360000e+33, -6.28, 16000.0], + options='duplicate') + +# Reaction 281 +pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', + [(0.01, 'atm'), 1.060000e+16, -1.28, 515.3], + [(0.1, 'atm'), 1.070000e+16, -1.28, 513.0], + [(0.316, 'atm'), 1.130000e+16, -1.29, 520.6], + [(1.0, 'atm'), 1.420000e+16, -1.31, 645.7], + [(3.16, 'atm'), 2.200000e+16, -1.36, 1066.0], + [(10.0, 'atm'), 5.980000e+15, -1.18, 1429.0], + [(31.6, 'atm'), 2.390000e+69, -19.23, 14760.0], + [(100.0, 'atm'), 9.810000e+10, 0.19, 830.6], + options='duplicate') + +# Reaction 282 +pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', + [(0.01, 'atm'), 8.190000e+18, -2.66, 3201.0], + [(0.1, 'atm'), 4.060000e+14, -1.32, 885.8], + [(0.316, 'atm'), 4.340000e+14, -1.33, 900.6], + [(1.0, 'atm'), 1.030000e+11, -0.33, -747.8], + [(3.16, 'atm'), 1.890000e+12, -3.0, -8995.0], + [(10.0, 'atm'), 1.930000e+24, -5.63, 1.8], + [(31.6, 'atm'), 1.100000e+18, -2.22, 5178.0], + [(100.0, 'atm'), 5.790000e+32, -6.45, 16810.0], + options='duplicate') + +# Reaction 283 +pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', + [(0.01, 'atm'), 1.290000e+09, 0.18, -1717.0], + [(0.1, 'atm'), 5.990000e+11, -2.93, -9564.0], + [(0.316, 'atm'), 2.910000e+11, -2.93, -10120.0], + [(1.0, 'atm'), 5.770000e+21, -3.54, 4772.0], + [(3.16, 'atm'), 4.990000e+15, -1.62, 1849.0], + [(10.0, 'atm'), 9.330000e+16, -1.96, 3324.0], + [(31.6, 'atm'), 1.020000e+72, -20.69, 15860.0], + [(100.0, 'atm'), 1.100000e+09, 0.31, 1024.0], + options='duplicate') + +# Reaction 284 +pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', + [(0.01, 'atm'), 2.370000e+35, -7.76, 12630.0], + [(0.1, 'atm'), 1.730000e+35, -7.72, 12520.0], + [(0.316, 'atm'), 4.470000e+34, -7.55, 12140.0], + [(1.0, 'atm'), 7.250000e+31, -6.7, 10440.0], + [(3.16, 'atm'), 3.630000e+35, -7.75, 12830.0], + [(10.0, 'atm'), 2.090000e+35, -7.53, 14050.0], + [(31.6, 'atm'), 3.840000e+18, -2.44, 5408.0], + [(100.0, 'atm'), 1.210000e+32, -6.32, 16190.0], + options='duplicate') + +# Reaction 285 +pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', + [(0.01, 'atm'), 6.270000e+13, -1.16, 406.3], + [(0.1, 'atm'), 6.240000e+13, -1.16, 401.4], + [(0.316, 'atm'), 6.120000e+13, -1.16, 397.0], + [(1.0, 'atm'), 5.320000e+13, -1.14, 446.7], + [(3.16, 'atm'), 1.450000e+14, -1.26, 987.7], + [(10.0, 'atm'), 5.020000e+13, -1.11, 1409.0], + [(31.6, 'atm'), 1.400000e+70, -20.11, 15430.0], + [(100.0, 'atm'), 9.210000e+08, 0.25, 855.3], + options='duplicate') + +# Reaction 286 +pdep_arrhenius('C2H3OO <=> CHCHO + OH', + [(0.01, 'atm'), 3.640000e+49, -12.13, 67420.0], + [(0.1, 'atm'), 1.440000e+36, -9.92, 41220.0], + [(0.316, 'atm'), 4.180000e+40, -10.53, 43670.0], + [(1.0, 'atm'), 3.790000e+46, -10.72, 51900.0], + [(3.16, 'atm'), 1.600000e+49, -11.24, 54150.0], + [(10.0, 'atm'), 2.380000e+51, -11.64, 56980.0], + [(31.6, 'atm'), 2.000000e+54, -12.22, 61840.0], + [(100.0, 'atm'), 9.540000e+195, -52.27, 163500.0], + options='duplicate') + +# Reaction 287 +pdep_arrhenius('C2H3OO <=> CHCHO + OH', + [(0.01, 'atm'), 1.170000e+56, -14.81, 60700.0], + [(0.1, 'atm'), 2.320000e+40, -9.39, 50420.0], + [(0.316, 'atm'), 1.610000e+43, -9.99, 50290.0], + [(1.0, 'atm'), 2.330000e+124, -36.77, 70100.0], + [(3.16, 'atm'), 1.880000e+103, -29.49, 65410.0], + [(10.0, 'atm'), 5.960000e+86, -23.81, 62170.0], + [(31.6, 'atm'), 1.510000e+57, -13.94, 55390.0], + [(100.0, 'atm'), 1.790000e+34, -6.4, 50000.0], + options='duplicate') + +# Reaction 288 +pdep_arrhenius('C2H3OO <=> CH2CHO + O', + [(0.01, 'atm'), 2.700000e+180, -48.19, 169300.0], + [(0.1, 'atm'), 3.900000e+38, -8.69, 42770.0], + [(0.316, 'atm'), 4.570000e+47, -11.21, 47050.0], + [(1.0, 'atm'), 7.620000e+81, -21.28, 65080.0], + [(3.16, 'atm'), 1.860000e+68, -16.83, 60680.0], + [(10.0, 'atm'), 2.020000e+55, -12.69, 55840.0], + [(31.6, 'atm'), 1.110000e+53, -11.79, 56690.0], + [(100.0, 'atm'), 4.300000e+48, -10.31, 56090.0], + options='duplicate') + +# Reaction 289 +pdep_arrhenius('C2H3OO <=> CH2CHO + O', + [(0.01, 'atm'), 1.470000e+30, -6.64, 41110.0], + [(0.1, 'atm'), 9.650000e-12, 5.96, 22890.0], + [(0.316, 'atm'), 3.950000e+22, -3.71, 36270.0], + [(1.0, 'atm'), 2.390000e+33, -6.62, 41280.0], + [(3.16, 'atm'), 6.370000e+31, -5.96, 41260.0], + [(10.0, 'atm'), 2.130000e+29, -5.1, 40710.0], + [(31.6, 'atm'), 4.660000e+27, -4.5, 40530.0], + [(100.0, 'atm'), 5.990000e+25, -3.85, 40120.0], + options='duplicate') + +# Reaction 290 +pdep_arrhenius('C2H3OO <=> CHOCHO + H', + [(0.01, 'atm'), 6.410000e+80, -22.2, 51750.0], + [(0.1, 'atm'), 3.310000e+65, -17.01, 48090.0], + [(0.316, 'atm'), 5.980000e+51, -12.62, 43000.0], + [(1.0, 'atm'), 1.480000e+44, -10.12, 40790.0], + [(3.16, 'atm'), 1.260000e+59, -14.33, 51390.0], + [(10.0, 'atm'), 4.930000e+26, -4.67, 34320.0], + [(31.6, 'atm'), 2.060000e+33, -6.38, 39520.0], + [(100.0, 'atm'), 1.300000e+32, -5.92, 40660.0], + options='duplicate') + +# Reaction 291 +pdep_arrhenius('C2H3OO <=> CHOCHO + H', + [(0.01, 'atm'), 1.190000e+28, -6.01, 28740.0], + [(0.1, 'atm'), 1.400000e+25, -4.8, 28940.0], + [(0.316, 'atm'), 2.910000e+20, -3.29, 27550.0], + [(1.0, 'atm'), 1.580000e+19, -2.82, 27620.0], + [(3.16, 'atm'), 1.930000e+22, -3.54, 29980.0], + [(10.0, 'atm'), 7.510000e+29, -5.75, 34490.0], + [(31.6, 'atm'), 7.140000e+61, -16.16, 43280.0], + [(100.0, 'atm'), 1.140000e+19, -2.56, 29670.0], + options='duplicate') + +# Reaction 292 +pdep_arrhenius('C2H3OO <=> CH2CO + OH', + [(0.01, 'atm'), 1.150000e+47, -12.28, 75330.0], + [(0.1, 'atm'), 8.430000e+09, -2.06, 33720.0], + [(0.316, 'atm'), 6.060000e+04, 0.17, 34220.0], + [(1.0, 'atm'), 1.510000e+19, -3.61, 43060.0], + [(3.16, 'atm'), 2.130000e+33, -7.39, 51610.0], + [(10.0, 'atm'), 4.440000e+36, -7.99, 54680.0], + [(31.6, 'atm'), 1.190000e+37, -7.8, 56460.0], + [(100.0, 'atm'), 9.080000e+35, -7.21, 57550.0], + options='duplicate') + +# Reaction 293 +pdep_arrhenius('C2H3OO <=> CH2CO + OH', + [(0.01, 'atm'), 2.310000e+02, -0.73, 25710.0], + [(0.1, 'atm'), 1.830000e-23, 7.84, 20190.0], + [(0.316, 'atm'), 3.820000e+63, -20.44, 43420.0], + [(1.0, 'atm'), 3.180000e+27, -7.76, 37230.0], + [(3.16, 'atm'), 2.320000e-05, 3.47, 31560.0], + [(10.0, 'atm'), 1.060000e-01, 2.64, 34160.0], + [(31.6, 'atm'), 5.620000e+02, 1.7, 36450.0], + [(100.0, 'atm'), 1.110000e+07, 0.52, 38670.0], + options='duplicate') + +# Reaction 294 +pdep_arrhenius('C2H3OO <=> CH2O + HCO', + [(0.01, 'atm'), 1.660000e+174, -55.52, 60320.0], + [(0.1, 'atm'), 9.030000e+66, -17.25, 48120.0], + [(0.316, 'atm'), 1.820000e+43, -9.87, 37960.0], + [(1.0, 'atm'), 8.640000e+33, -6.88, 34370.0], + [(3.16, 'atm'), 7.290000e+171, -43.53, 191900.0], + [(10.0, 'atm'), 1.030000e+32, -6.06, 35500.0], + [(31.6, 'atm'), 1.850000e+34, -6.57, 38510.0], + [(100.0, 'atm'), 5.700000e+29, -5.19, 36800.0], + options='duplicate') + +# Reaction 295 +pdep_arrhenius('C2H3OO <=> CH2O + HCO', + [(0.01, 'atm'), 2.270000e+35, -7.97, 31280.0], + [(0.1, 'atm'), 2.080000e+26, -4.96, 28780.0], + [(0.316, 'atm'), 1.450000e+20, -3.08, 26630.0], + [(1.0, 'atm'), 1.060000e+130, -39.38, 54700.0], + [(3.16, 'atm'), 2.350000e+34, -6.87, 35700.0], + [(10.0, 'atm'), 2.180000e+175, -53.78, 68500.0], + [(31.6, 'atm'), 1.070000e+185, -54.22, 88990.0], + [(100.0, 'atm'), 4.680000e+02, 1.81, 18100.0], + options='duplicate') + +# Reaction 296 +pdep_arrhenius('C2H3OO => CH2O + H + CO', + [(0.01, 'atm'), 3.880000e+174, -55.52, 60320.0], + [(0.1, 'atm'), 2.110000e+67, -17.25, 48120.0], + [(0.316, 'atm'), 4.260000e+43, -9.87, 37960.0], + [(1.0, 'atm'), 2.020000e+34, -6.88, 34370.0], + [(3.16, 'atm'), 1.700000e+172, -43.53, 191900.0], + [(10.0, 'atm'), 2.400000e+32, -6.06, 35500.0], + [(31.6, 'atm'), 4.320000e+34, -6.57, 38510.0], + [(100.0, 'atm'), 1.330000e+30, -5.19, 36800.0], + options='duplicate') + +# Reaction 297 +pdep_arrhenius('C2H3OO => CH2O + H + CO', + [(0.01, 'atm'), 5.290000e+35, -7.97, 31280.0], + [(0.1, 'atm'), 4.850000e+26, -4.96, 28780.0], + [(0.316, 'atm'), 3.370000e+20, -3.08, 26630.0], + [(1.0, 'atm'), 2.460000e+130, -39.38, 54700.0], + [(3.16, 'atm'), 5.490000e+34, -6.87, 35700.0], + [(10.0, 'atm'), 5.090000e+175, -53.78, 68500.0], + [(31.6, 'atm'), 2.490000e+185, -54.22, 88990.0], + [(100.0, 'atm'), 1.090000e+03, 1.81, 18100.0], + options='duplicate') + +# Reaction 298 +pdep_arrhenius('C2H3OO => CH2O + H + CO', + [(0.01, 'atm'), 5.200000e+33, -7.92, 31320.0], + [(0.1, 'atm'), 1.260000e+98, -27.09, 64060.0], + [(0.316, 'atm'), 1.800000e+33, -7.27, 33760.0], + [(1.0, 'atm'), 3.830000e+33, -7.2, 35100.0], + [(3.16, 'atm'), 1.280000e+79, -19.61, 74870.0], + [(10.0, 'atm'), 4.070000e+32, -6.62, 37210.0], + [(31.6, 'atm'), 6.860000e+44, -10.04, 47030.0], + [(100.0, 'atm'), 3.250000e+04, 1.694, 23327.6], + options='duplicate') + +# Reaction 299 +pdep_arrhenius('C2H3OO => CH2O + H + CO', + [(0.01, 'atm'), 2.310000e+129, -41.86, 45850.0], + [(0.1, 'atm'), 2.420000e+28, -5.99, 30540.0], + [(0.316, 'atm'), 8.690000e-50, 16.63, -3900.0], + [(1.0, 'atm'), 1.190000e-39, 13.61, -1317.0], + [(3.16, 'atm'), 8.800000e+86, -23.08, 61010.0], + [(10.0, 'atm'), 1.270000e+03, 1.44, 18660.0], + [(31.6, 'atm'), 1.970000e+17, -2.23, 28590.0], + [(100.0, 'atm'), 1.000000e-99, 0.0, 0.0], + options='duplicate') + +# Reaction 300 +reaction('C2H3 + H <=> C2H2 + H2', [1.700000e+14, 0.0, 0.0]) + +# Reaction 301 +reaction('C2H3 + H <=> H2CC + H2', [6.000000e+13, 0.0, 0.0]) + +# Reaction 302 +reaction('C2H3 + OH <=> C2H2 + H2O', [3.011000e+13, 0.0, 0.0]) + +# Reaction 303 +reaction('C2H3 + CH3 <=> C2H2 + CH4', [3.920000e+11, 0.0, 0.0]) + +# Reaction 304 +reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0]) + +# Reaction 305 +reaction('CHOCHO + OH => HCO + CO + H2O', [6.132990e+04, 2.65, -4586.4]) + +# Reaction 306 +falloff_reaction('C2H + H (+ M) <=> C2H2 (+ M)', + kf=[1.000000e+17, 0.0, 0.0], + kf0=[3.750000e+33, -4.8, 1900.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.646, T3=132.0, T1=1315.0, T2=5566.0)) + +# Reaction 307 +falloff_reaction('C2H2 (+ M) <=> H2CC (+ M)', + kf=[8.000000e+14, -0.52, 50750.0], + kf0=[2.450000e+15, -0.64, 49700.0], + efficiencies='C2H2:2.5 C2H4:2.5 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 308 +reaction('H2CC + OH <=> CH2CO + H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 309 +reaction('H2CC + O2 <=> HCO + HCO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 310 +reaction('C2H + H2 <=> H + C2H2', [4.900000e+05, 2.5, 560.0]) + +# Reaction 311 +reaction('C2H + O2 <=> CO2 + CHV', [2.170000e+10, 0.0, 0.0]) + +# Reaction 312 +reaction('C2H + O2 <=> HCO + CO', [5.000000e+13, 0.0, 1500.0]) + +# Reaction 313 +reaction('C2H + O <=> CO + CHV', [6.200000e+12, 0.0, 0.0]) + +# Reaction 314 +reaction('C2H + O <=> CO + CH', [5.000000e+13, 0.0, 0.0]) + +# Reaction 315 +reaction('C2H + OH <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 316 +reaction('H2CC + H <=> C2H2 + H', [1.000000e+14, 0.0, 0.0]) + +# Reaction 317 +reaction('C2H2 + O <=> CH2 + CO', [7.395000e+08, 1.28, 2472.0]) + +# Reaction 318 +reaction('C2H2 + O <=> HCCO + H', [2.958000e+09, 1.28, 2472.0]) + +# Reaction 319 +reaction('C2H2 + HO2 <=> CH2CO + OH', [6.030000e+09, 0.0, 7949.0]) + +# Reaction 320 +reaction('C2H2 + CH2 <=> C3H3 + H', [1.200000e+13, 0.0, 6620.0]) + +# Reaction 321 +reaction('C2H2 + CH2(S) <=> C3H3 + H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 322 +reaction('C2H2 + HCO <=> C2H3 + CO', [1.000000e+07, 2.0, 6000.0]) + +# Reaction 323 +reaction('C2H2 + HCCO <=> C3H3 + CO', [1.000000e+11, 0.0, 3000.0]) + +# Reaction 324 +reaction('C2H2 + OH <=> C2H + H2O', [2.632000e+06, 2.14, 17060.0]) + +# Reaction 325 +pdep_arrhenius('C2H2 + OH <=> HCCOH + H', + [(0.01, 'atm'), 2.800000e+05, 2.28, 12420.0], + [(0.025, 'atm'), 7.467000e+05, 2.16, 12550.0], + [(0.1, 'atm'), 1.776000e+06, 2.04, 12670.0], + [(1.0, 'atm'), 2.415000e+06, 2.0, 12710.0], + [(10.0, 'atm'), 3.210000e+06, 1.97, 12810.0], + [(100.0, 'atm'), 7.347000e+06, 1.89, 13600.0]) + +# Reaction 326 +pdep_arrhenius('C2H2 + OH <=> CH2CO + H', + [(0.01, 'atm'), 1.578000e+03, 2.56, -844.5], + [(0.025, 'atm'), 1.518000e+04, 2.28, -292.1], + [(0.1, 'atm'), 3.017000e+05, 1.92, 598.1], + [(1.0, 'atm'), 7.528000e+06, 1.55, 2106.0], + [(10.0, 'atm'), 5.101000e+06, 1.65, 3400.0], + [(100.0, 'atm'), 1.457000e+04, 2.45, 4477.0]) + +# Reaction 327 +pdep_arrhenius('C2H2 + OH <=> CH3 + CO', + [(0.01, 'atm'), 4.757000e+05, 1.68, -329.8], + [(0.025, 'atm'), 4.372000e+06, 1.4, 226.5], + [(0.1, 'atm'), 7.648000e+07, 1.05, 1115.0], + [(1.0, 'atm'), 1.277000e+09, 0.73, 2579.0], + [(10.0, 'atm'), 4.312000e+08, 0.92, 3736.0], + [(100.0, 'atm'), 8.250000e+05, 1.77, 4697.0]) + +# Reaction 328 +pdep_arrhenius('C2H2 + OH <=> C2H2OH', + [(0.01, 'atm'), 3.913000e+32, -7.126, 5824.0], + [(0.025, 'atm'), 1.067000e+32, -6.847, 5508.0], + [(0.1, 'atm'), 1.646000e+32, -6.717, 5822.0], + [(1.0, 'atm'), 1.387000e+31, -6.087, 6348.0], + [(10.0, 'atm'), 2.892000e+29, -5.288, 7055.0], + [(100.0, 'atm'), 1.367000e+25, -3.754, 6543.0]) + +# Reaction 329 +reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 330 +falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)', + kf=[2.450000e+22, -1.74, 86355.0], + kf0=[1.030000e+59, -11.3, 95912.5], + falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) + +# Reaction 331 +falloff_reaction('CH3CHO (+ M) <=> CH4 + CO (+ M)', + kf=[2.720000e+21, -1.74, 86355.0], + kf0=[1.144000e+58, -11.3, 95912.5], + falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) + +# Reaction 332 +reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.010000e+13, 0.0, 39150.0]) + +# Reaction 333 +reaction('CH3CHO + O <=> CH3CO + OH', [5.940000e+12, 0.0, 1868.0]) + +# Reaction 334 +reaction('CH3CHO + H <=> CH3CO + H2', [1.310000e+05, 2.58, 1220.0]) + +# Reaction 335 +reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.0]) + +# Reaction 336 +reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 337 +reaction('CH3CHO + CH3 <=> CH3CO + CH4', [7.080000e-04, 4.58, 1966.0]) + +# Reaction 338 +reaction('CH3CHO + C2H3 <=> CH3CO + C2H4', [1.650000e+01, 3.17, 9399.8]) + +# Reaction 339 +reaction('CH3CHO + CH3O2 <=> CH3CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 340 +reaction('CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 341 +reaction('CH3CHO + H <=> CH2CHO + H2', [2.720000e+03, 3.1, 5210.0]) + +# Reaction 342 +reaction('CH3CHO + OH <=> CH2CHO + H2O', [1.720000e+05, 2.4, 815.0]) + +# Reaction 343 +reaction('CH3CHO + OH <=> CH3 + HOCHO', [3.000000e+15, -1.076, 0.0]) + +# Reaction 344 +falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', + kf=[1.070000e+12, 0.63, 16900.0], + kf0=[5.650000e+18, -0.97, 14600.0], + falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0)) + +# Reaction 345 +falloff_reaction('CH3CO (+ M) <=> CH2CO + H (+ M)', + kf=[9.413000e+07, 1.917, 44987.2], + kf0=[1.516000e+51, -10.27, 55390.0], + falloff=Troe(A=0.6009, T3=8103000000.0, T1=667.7, T2=5000000000.0)) + +# Reaction 346 +reaction('CH3CO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 347 +reaction('CH3CO + O <=> CH2CO + OH', [2.000000e+13, 0.0, 0.0]) + +# Reaction 348 +reaction('CH3CO + CH3 <=> CH2CO + CH4', [5.000000e+13, 0.0, 0.0]) + +# Reaction 349 +reaction('CH3CO + O2 <=> CH3CO3', [1.200000e+11, 0.0, -1100.0]) + +# Reaction 350 +pdep_arrhenius('C2H3OH <=> CH3CHO', + [(0.1, 'atm'), 7.420000e+46, -10.56, 67420.0], + [(1.0, 'atm'), 4.420000e+42, -9.09, 67069.2], + [(100.0, 'atm'), 2.900000e+27, -4.35, 61612.9]) + +# Reaction 351 +reaction('C2H3OH + O2 <=> CH2CHO + HO2', [5.310000e+11, 0.21, 39830.0]) + +# Reaction 352 +reaction('C2H3OH + O <=> CH2CHO + OH', [1.875000e+06, 1.9, -860.0]) + +# Reaction 353 +reaction('C2H3OH + H <=> CH2CHO + H2', [1.480000e+03, 3.077, 7220.0]) + +# Reaction 354 +reaction('C2H3OH + OH <=> CH2CHO + H2O', [3.330000e+09, 1.1, 540.5]) + +# Reaction 355 +reaction('C2H3OH + CH3 <=> CH2CHO + CH4', [2.030000e-08, 5.9, 1052.0]) + +# Reaction 356 +reaction('C2H3OH + CH3O2 <=> CH2CHO + CH3O2H', [3.400000e+03, 2.5, 8922.0]) + +# Reaction 357 +reaction('C2H3OH + H <=> C2H2OH + H2', [2.470000e+07, 2.03, 15200.0]) + +# Reaction 358 +reaction('C2H3OH + H <=> PC2H4OH', [3.010000e+08, 1.577, 3670.0]) + +# Reaction 359 +reaction('C2H3OH + HO2 <=> CH3CHO + HO2', [1.490000e+05, 1.67, 6810.0]) + +# Reaction 360 +falloff_reaction('CH2CHO (+ M) <=> CH2CO + H (+ M)', + kf=[1.430000e+15, -0.15, 45600.0], + kf0=[6.000000e+29, -3.8, 43423.9], + falloff=Troe(A=0.985, T3=393.0, T1=9800000000.0, T2=5000000000.0)) + +# Reaction 361 +falloff_reaction('CH2CHO (+ M) <=> CH3 + CO (+ M)', + kf=[2.930000e+12, 0.29, 40300.0], + kf0=[9.520000e+33, -5.07, 41300.0], + falloff=Troe(A=7.13e-17, T3=1150.0, T1=4990000000.0, T2=1790000000.0)) + +# Reaction 362 +reaction('CH3CO3H <=> CH3CO2 + OH', [5.010000e+14, 0.0, 40150.0]) + +# Reaction 363 +reaction('CH3CO3 + CH2O <=> CH3CO3H + HCO', [1.990000e+12, 0.0, 11660.0]) + +# Reaction 364 +reaction('CH3CO3 + C2H6 <=> CH3CO3H + C2H5', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 365 +reaction('CH3CO3 + HO2 <=> CH3CO3H + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 366 +reaction('CH3CO3 + H2O2 <=> CH3CO3H + HO2', [2.410000e+12, 0.0, 9936.0]) + +# Reaction 367 +reaction('CH3CO3 + CH4 <=> CH3CO3H + CH3', [1.810000e+11, 0.0, 18480.0]) + +# Reaction 368 +three_body_reaction('CH3CO2 + M <=> CH3 + CO2 + M', [4.400000e+15, 0.0, 10500.0]) + +# Reaction 369 +pdep_arrhenius('CH2CHO + O2 <=> O2CH2CHO', + [(0.01, 'atm'), 1.580000e+77, -21.9, 19350.0], + [(0.1, 'atm'), 3.880000e+69, -18.84, 19240.0], + [(1.0, 'atm'), 7.800000e+59, -15.4, 17650.0], + [(10.0, 'atm'), 3.050000e+50, -12.2, 15630.0]) + +# Reaction 370 +pdep_arrhenius('CH2CHO + O2 <=> CH2CO + HO2', + [(0.01, 'atm'), 1.880000e+05, 2.37, 23730.0], + [(0.1, 'atm'), 1.880000e+05, 2.37, 27370.0], + [(1.0, 'atm'), 2.510000e+05, 2.33, 23800.0], + [(10.0, 'atm'), 7.050000e+07, 1.63, 25290.0]) + +# Reaction 371 +pdep_arrhenius('CH2CHO + O2 => CH2O + CO + OH', + [(0.01, 'atm'), 2.680000e+17, -1.84, 6530.0], + [(0.1, 'atm'), 1.520000e+20, -2.58, 8980.0], + [(1.0, 'atm'), 1.650000e+19, -2.22, 10340.0], + [(10.0, 'atm'), 8.953000e+13, -0.6, 10120.0]) + +# Reaction 372 +pdep_arrhenius('CH2CHO + O2 <=> HO2CH2CO', + [(0.01, 'atm'), 3.640000e+65, -21.87, 19020.0], + [(0.1, 'atm'), 3.640000e+58, -19.0, 19090.0], + [(1.0, 'atm'), 6.650000e+48, -15.55, 17460.0], + [(10.0, 'atm'), 4.800000e+38, -12.14, 14960.0]) + +# Reaction 373 +pdep_arrhenius('O2CH2CHO <=> HO2CH2CO', + [(0.01, 'atm'), 8.270000e+30, -6.65, 24500.0], + [(0.1, 'atm'), 1.730000e+26, -4.99, 23760.0], + [(1.0, 'atm'), 9.030000e+19, -2.92, 22170.0], + [(10.0, 'atm'), 1.430000e+16, -1.67, 21210.0]) + +# Reaction 374 +pdep_arrhenius('O2CH2CHO <=> CH2CO + HO2', + [(0.01, 'atm'), 2.050000e+40, -13.31, 52150.0], + [(0.1, 'atm'), 5.720000e+45, -14.0, 52200.0], + [(1.0, 'atm'), 4.160000e+55, -15.76, 55080.0], + [(10.0, 'atm'), 1.120000e+61, -16.04, 60010.0]) + +# Reaction 375 +pdep_arrhenius('HO2CH2CO => CO + CH2O + OH', + [(0.01, 'atm'), 2.360000e+17, -2.95, 8100.0], + [(0.1, 'atm'), 2.380000e+18, -2.95, 8100.0], + [(1.0, 'atm'), 2.510000e+19, -2.95, 8110.0], + [(10.0, 'atm'), 4.160000e+20, -3.02, 8240.0]) + +# Reaction 376 +pdep_arrhenius('HO2CH2CO <=> CH2CO + HO2', + [(0.01, 'atm'), 1.120000e+07, -3.76, 21680.0], + [(0.1, 'atm'), 1.100000e+08, -3.76, 21680.0], + [(1.0, 'atm'), 9.200000e+08, -3.73, 21630.0], + [(10.0, 'atm'), 2.090000e+09, -3.55, 21220.0]) + +# Reaction 377 +falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', + kf=[8.100000e+11, 0.0, 0.0], + kf0=[2.690000e+33, -5.11, 7095.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) + +# Reaction 378 +reaction('CH2CO + H <=> HCCO + H2', [1.401000e+15, -0.171, 8783.2]) + +# Reaction 379 +reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0]) + +# Reaction 380 +reaction('CH2CO + OH <=> HCCO + H2O', [1.000000e+13, 0.0, 2000.0]) + +# Reaction 381 +reaction('CH2CO + H <=> CH3 + CO', [7.704000e+13, -0.171, 4183.2]) + +# Reaction 382 +reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) + +# Reaction 383 +reaction('CH2CO + O <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) + +# Reaction 384 +reaction('CH2CO + OH <=> CH2OH + CO', [2.000000e+12, 0.0, -1010.0]) + +# Reaction 385 +reaction('CH2CO + CH2(S) <=> C2H4 + CO', [1.600000e+14, 0.0, 0.0]) + +# Reaction 386 +reaction('CH2CO + CH3 <=> C2H5 + CO', [4.769000e+04, 2.312, 9468.0]) + +# Reaction 387 +three_body_reaction('CH + CO + M <=> HCCO + M', [7.570000e+22, -1.9, 0.0]) + +# Reaction 388 +reaction('HCCO + OH => H2 + CO + CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 389 +reaction('HCCO + O => H + CO + CO', [8.000000e+13, 0.0, 0.0]) + +# Reaction 390 +reaction('HCCO + CH <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 391 +reaction('HCCO + H <=> CH2(S) + CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 392 +reaction('HCCO + O2 => OH + CO + CO', [1.910000e+11, -0.02, 1020.0]) + +# Reaction 393 +reaction('HCCO + O2 => CO2 + CO + H', [4.780000e+12, -0.142, 1150.0]) + +# Reaction 394 +pdep_arrhenius('C2H5OH <=> C2H4 + H2O', + [(0.001, 'atm'), 3.410000e+59, -14.2, 83672.6], + [(0.01, 'atm'), 2.620000e+57, -13.3, 85262.2], + [(0.1, 'atm'), 1.650000e+52, -11.5, 84745.6], + [(1.0, 'atm'), 5.230000e+43, -8.9, 81506.7], + [(10.0, 'atm'), 4.590000e+32, -5.6, 76062.4], + [(100.0, 'atm'), 3.840000e+20, -2.06, 69465.5]) + +# Reaction 395 +pdep_arrhenius('C2H5OH <=> CH3 + CH2OH', + [(0.001, 'atm'), 1.200000e+54, -12.9, 100005.7], + [(0.01, 'atm'), 5.180000e+59, -14.0, 99906.4], + [(0.1, 'atm'), 1.620000e+66, -15.3, 105390.5], + [(1.0, 'atm'), 5.550000e+64, -14.5, 106183.0], + [(10.0, 'atm'), 1.550000e+58, -12.3, 105768.0], + [(100.0, 'atm'), 1.780000e+47, -8.96, 101058.8]) + +# Reaction 396 +pdep_arrhenius('C2H5OH <=> C2H5 + OH', + [(0.001, 'atm'), 8.100000e+46, -11.3, 111053.4], + [(0.01, 'atm'), 1.860000e+56, -13.5, 107238.4], + [(0.1, 'atm'), 4.650000e+63, -15.0, 109622.8], + [(1.0, 'atm'), 4.460000e+65, -14.9, 112345.0], + [(10.0, 'atm'), 2.790000e+61, -13.4, 113080.2], + [(100.0, 'atm'), 6.170000e+51, -10.3, 109940.7]) + +# Reaction 397 +reaction('C2H5OH + O <=> C2H5O + OH', [1.460000e-03, 4.73, 1727.0]) + +# Reaction 398 +reaction('C2H5OH + OH <=> C2H5O + H2O', [5.810000e-03, 4.28, -3560.0]) + +# Reaction 399 +reaction('C2H5OH + H <=> C2H5O + H2', [9.450000e+02, 3.14, 8701.1]) + +# Reaction 400 +reaction('C2H5OH + HO2 <=> C2H5O + H2O2', [6.470000e-07, 5.3, 10533.1]) + +# Reaction 401 +reaction('C2H5OH + CH3 <=> C2H5O + CH4', [2.035000e+00, 3.57, 7721.0]) + +# Reaction 402 +reaction('C2H5OH + CH3O2 <=> C2H5O + CH3O2H', [3.236000e-07, 5.3, 10533.1]) + +# Reaction 403 +reaction('C2H5OH + O2 <=> SC2H4OH + HO2', [1.500000e+13, 0.0, 50150.0]) + +# Reaction 404 +reaction('C2H5OH + O <=> SC2H4OH + OH', [1.450000e+05, 2.47, 876.0]) + +# Reaction 405 +reaction('C2H5OH + H <=> SC2H4OH + H2', [8.790000e+04, 2.68, 2910.0]) + +# Reaction 406 +reaction('C2H5OH + OH <=> SC2H4OH + H2O', [7.520000e+04, 2.49, -1474.1]) + +# Reaction 407 +reaction('C2H5OH + HO2 <=> SC2H4OH + H2O2', [2.450000e-05, 5.26, 7475.1]) + +# Reaction 408 +reaction('C2H5OH + CH3 <=> SC2H4OH + CH4', [1.993000e+01, 3.37, 7634.0]) + +# Reaction 409 +reaction('C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H', [1.225000e-05, 5.26, 7475.1]) + +# Reaction 410 +reaction('C2H5OH + C2H5 <=> SC2H4OH + C2H6', [5.000000e+10, 0.0, 10400.0]) + +# Reaction 411 +reaction('C2H5OH + O2 <=> PC2H4OH + HO2', [2.000000e+13, 0.0, 52800.0]) + +# Reaction 412 +reaction('C2H5OH + O <=> PC2H4OH + OH', [9.690000e+02, 3.23, 4658.0]) + +# Reaction 413 +reaction('C2H5OH + H <=> PC2H4OH + H2', [5.310000e+04, 2.81, 7490.0]) + +# Reaction 414 +reaction('C2H5OH + OH <=> PC2H4OH + H2O', [3.760000e+03, 2.78, -1810.2]) + +# Reaction 415 +reaction('C2H5OH + HO2 <=> PC2H4OH + H2O2', [3.986000e-02, 4.3, 15333.0]) + +# Reaction 416 +reaction('C2H5OH + CH3 <=> PC2H4OH + CH4', [3.300000e+02, 3.3, 12290.0]) + +# Reaction 417 +reaction('C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H', [1.995000e-02, 4.3, 15333.0]) + +# Reaction 418 +reaction('C2H5OH + C2H5 <=> PC2H4OH + C2H6', [5.000000e+10, 0.0, 13400.0]) + +# Reaction 419 +pdep_arrhenius('SC2H4OH <=> CH3CHO + H', + [(0.001, 'atm'), 5.690000e+52, -13.38, 45049.0], + [(0.01, 'atm'), 3.290000e+56, -14.12, 48129.0], + [(0.1, 'atm'), 8.580000e+57, -14.16, 50743.0], + [(1.0, 'atm'), 5.360000e+55, -13.15, 51886.0], + [(10.0, 'atm'), 1.660000e+48, -10.64, 50297.0], + [(20.0, 'atm'), 8.260000e+44, -9.59, 49218.0], + [(50.0, 'atm'), 1.010000e+40, -8.06, 47439.0], + [(100.0, 'atm'), 1.100000e+36, -6.84, 45899.0]) + +# Reaction 420 +pdep_arrhenius('SC2H4OH <=> C2H3OH + H', + [(0.001, 'atm'), 5.400000e+46, -11.63, 44323.0], + [(0.01, 'atm'), 1.210000e+51, -12.55, 47240.0], + [(0.1, 'atm'), 2.870000e+54, -13.15, 50702.0], + [(1.0, 'atm'), 3.790000e+53, -12.51, 52560.0], + [(10.0, 'atm'), 6.330000e+46, -10.2, 51441.0], + [(20.0, 'atm'), 3.870000e+43, -9.17, 50440.0], + [(50.0, 'atm'), 5.080000e+38, -7.65, 48713.0], + [(100.0, 'atm'), 5.120000e+34, -6.41, 47182.0]) + +# Reaction 421 +pdep_arrhenius('SC2H4OH <=> C2H5O', + [(0.001, 'atm'), 5.480000e+45, -11.63, 44328.0], + [(0.01, 'atm'), 2.540000e+49, -12.37, 46445.0], + [(0.1, 'atm'), 1.650000e+54, -13.4, 50330.0], + [(1.0, 'atm'), 1.810000e+55, -13.31, 53132.0], + [(10.0, 'atm'), 4.580000e+49, -11.32, 52714.0], + [(20.0, 'atm'), 4.110000e+46, -10.33, 51834.0], + [(50.0, 'atm'), 6.680000e+41, -8.83, 50202.0], + [(100.0, 'atm'), 6.540000e+37, -7.58, 48697.0]) + +# Reaction 422 +pdep_arrhenius('SC2H4OH <=> PC2H4OH', + [(0.001, 'atm'), 2.650000e+36, -8.86, 51019.0], + [(0.01, 'atm'), 3.560000e+37, -8.89, 51114.0], + [(0.1, 'atm'), 4.140000e+39, -9.19, 51912.0], + [(1.0, 'atm'), 5.820000e+44, -10.34, 55296.0], + [(10.0, 'atm'), 4.260000e+48, -11.06, 59458.0], + [(20.0, 'atm'), 8.840000e+47, -10.74, 59901.0], + [(50.0, 'atm'), 2.230000e+45, -9.84, 59604.0], + [(100.0, 'atm'), 1.700000e+42, -8.83, 58737.0]) + +# Reaction 423 +reaction('CH3 + CH2O <=> C2H5O', [3.000000e+11, 0.0, 6336.0]) + +# Reaction 424 +reaction('CH3CHO + H <=> C2H5O', [4.610000e+07, 1.71, 7090.0]) + +# Reaction 425 +reaction('C2H5O + O2 <=> CH3CHO + HO2', [4.280000e+10, 0.0, 1097.0]) + +# Reaction 426 +reaction('O2C2H4OH <=> PC2H4OH + O2', [3.900000e+16, -1.0, 30000.0]) + +# Reaction 427 +reaction('SC2H4OH + O2 <=> CH3CHO + HO2', [5.260000e+17, -1.638, 869.0]) + +# Reaction 428 +pdep_arrhenius('SC2H4OH + O2 <=> C2H3OH + HO2', + [(0.01, 'atm'), 5.120000e+02, 2.496, -414.0], + [(0.1, 'atm'), 5.330000e+02, 2.49, -402.0], + [(1.0, 'atm'), 7.620000e+02, 2.446, -296.0], + [(10.0, 'atm'), 8.920000e+03, 2.146, 470.0], + [(100.0, 'atm'), 4.380000e+05, 1.699, 2330.0]) + +# Reaction 429 +pdep_arrhenius('O2C2H4OH => OH + CH2O + CH2O', + [(0.01, 'atm'), 5.260000e+17, -1.637, 838.0], + [(0.1, 'atm'), 5.260000e+17, -1.637, 838.0], + [(1.0, 'atm'), 5.280000e+17, -1.638, 839.0], + [(10.0, 'atm'), 1.540000e+18, -1.771, 1120.0], + [(100.0, 'atm'), 3.780000e+20, -2.429, 3090.0]) + +# Reaction 430 +falloff_reaction('CH3OCH3 (+ M) <=> CH3 + CH3O (+ M)', + kf=[2.330000e+19, -0.661, 84139.0], + kf0=[1.720000e+59, -11.4, 93295.6], + efficiencies='C2H6:4.5 CH3OCH3:5.0 CH4:3.0 CO:2.25 CO2:3.0 H2:3.0 H2O:9.0 N2:1.5', + falloff=Troe(A=1.0, T3=1e-30, T1=880.0)) + +# Reaction 431 +reaction('CH3OCH3 + OH <=> CH3OCH2 + H2O', [9.350000e+05, 2.29, -780.7]) + +# Reaction 432 +reaction('CH3OCH3 + H <=> CH3OCH2 + H2', [7.721000e+06, 2.09, 3384.0]) + +# Reaction 433 +reaction('CH3OCH3 + O <=> CH3OCH2 + OH', [7.750000e+08, 1.36, 2250.0]) + +# Reaction 434 +reaction('CH3OCH3 + HO2 <=> CH3OCH2 + H2O2', [3.170000e-03, 4.64, 10556.0]) + +# Reaction 435 +reaction('CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H', [1.268000e-03, 4.64, 10556.0]) + +# Reaction 436 +reaction('CH3OCH3 + CH3 <=> CH3OCH2 + CH4', [4.590000e+00, 3.78, 9694.0]) + +# Reaction 437 +reaction('CH3OCH3 + O2 <=> CH3OCH2 + HO2', [4.100000e+13, 0.0, 44910.0]) + +# Reaction 438 +reaction('CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH', [6.020000e+11, 0.0, 4074.0]) + +# Reaction 439 +reaction('CH3OCH3 + CH3OCH2O2 <=> CH3OCH2 + CH3OCH2O2H', [5.000000e+12, 0.0, 17690.0]) + +# Reaction 440 +reaction('CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO', [4.425000e+04, 2.6, 13910.0]) + +# Reaction 441 +reaction('CH3OCH3 + OCHO <=> CH3OCH2 + HOCHO', [1.000000e+13, 0.0, 17690.0]) + +# Reaction 442 +reaction('CH3OCH2 + CH2O <=> CH3OCH3 + HCO', [5.490000e+03, 2.8, 5862.0]) + +# Reaction 443 +reaction('CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO', [1.260000e+12, 0.0, 8499.0]) + +# Reaction 444 +reaction('CH3OCH3 + CH2OCHO <=> CH3OCH2 + CH3OCHO', [8.866000e-03, 4.368, 13.235]) + +# Reaction 445 +reaction('CH3OCH3 + CH3OCO <=> CH3OCH2 + CH3OCHO', [1.812000e+04, 2.75, 17.53]) + +# Reaction 446 +reaction('CH3OCH2 + CH3O <=> CH3OCH3 + CH2O', [2.410000e+13, 0.0, 0.0]) + +# Reaction 447 +pdep_arrhenius('CH3OCH2 <=> CH3 + CH2O', + [(0.01, 'atm'), 7.494000e+23, -4.5152, 25236.1], + [(0.1, 'atm'), 6.921000e+28, -5.7271, 27494.9], + [(1.0, 'atm'), 4.229000e+29, -5.6103, 28898.3], + [(10.0, 'atm'), 6.608000e+27, -4.7073, 29735.2], + [(100.0, 'atm'), 2.659000e+29, -4.9358, 31785.5]) + +# Reaction 448 +pdep_arrhenius('CH3OCH2 + O2 <=> CH3OCH2O2', + [(0.001, 'atm'), 1.120000e+18, -3.37, -4294.0], + [(0.01, 'atm'), 1.330000e+21, -3.95, -2615.0], + [(1.0, 'atm'), 1.130000e+28, -5.24, 4088.0], + [(2.0, 'atm'), 3.910000e+27, -5.0, 4512.0], + [(10.0, 'atm'), 2.750000e+24, -3.87, 4290.0], + [(20.0, 'atm'), 2.970000e+22, -3.23, 3781.0], + [(50.0, 'atm'), 5.190000e+19, -2.35, 2908.0], + [(100.0, 'atm'), 5.430000e+17, -1.73, 2210.0]) + +# Reaction 449 +pdep_arrhenius('CH3OCH2 + O2 <=> CH2OCH2O2H', + [(0.001, 'atm'), 5.080000e+20, -4.39, 469.0], + [(0.01, 'atm'), 5.470000e+23, -4.96, 2183.0], + [(1.0, 'atm'), 2.810000e+28, -5.63, 7848.0], + [(2.0, 'atm'), 5.190000e+27, -5.33, 8144.0], + [(10.0, 'atm'), 9.670000e+24, -4.36, 8417.0], + [(20.0, 'atm'), 4.080000e+23, -3.9, 8494.0], + [(50.0, 'atm'), 5.080000e+21, -3.28, 8585.0], + [(100.0, 'atm'), 1.620000e+20, -2.81, 8619.0]) + +# Reaction 450 +pdep_arrhenius('CH3OCH2 + O2 => CH2O + CH2O + OH', + [(0.001, 'atm'), 8.010000e+21, -3.18, 3067.0], + [(0.01, 'atm'), 1.730000e+23, -3.55, 4050.0], + [(1.0, 'atm'), 2.040000e+31, -5.76, 11594.0], + [(2.0, 'atm'), 5.990000e+31, -5.87, 12710.0], + [(10.0, 'atm'), 9.390000e+30, -5.59, 14517.0], + [(20.0, 'atm'), 1.090000e+30, -5.3, 15051.0], + [(50.0, 'atm'), 3.580000e+28, -4.88, 15664.0], + [(100.0, 'atm'), 2.410000e+27, -4.55, 16107.0]) + +# Reaction 451 +pdep_arrhenius('CH3OCH2O2 => CH2O + CH2O + OH', + [(0.001, 'atm'), 2.060000e+36, -8.32, 33415.0], + [(0.01, 'atm'), 2.070000e+39, -8.86, 35842.0], + [(1.0, 'atm'), 1.120000e+40, -8.42, 39835.0], + [(2.0, 'atm'), 9.720000e+38, -8.04, 39923.0], + [(10.0, 'atm'), 6.280000e+35, -6.97, 39900.0], + [(20.0, 'atm'), 1.600000e+34, -6.46, 39850.0], + [(50.0, 'atm'), 8.320000e+31, -5.75, 39719.0], + [(100.0, 'atm'), 1.220000e+30, -5.2, 39549.0]) + +# Reaction 452 +pdep_arrhenius('CH3OCH2O2 <=> CH2OCH2O2H', + [(0.001, 'atm'), 1.940000e+29, -6.99, 22446.0], + [(0.01, 'atm'), 4.070000e+27, -6.16, 21619.0], + [(1.0, 'atm'), 2.520000e+25, -4.76, 22691.0], + [(2.0, 'atm'), 5.970000e+24, -4.48, 22868.0], + [(10.0, 'atm'), 4.440000e+21, -3.38, 22386.0], + [(20.0, 'atm'), 4.520000e+19, -2.74, 21803.0], + [(50.0, 'atm'), 5.720000e+16, -1.82, 20829.0], + [(100.0, 'atm'), 3.700000e+14, -1.13, 20034.0]) + +# Reaction 453 +pdep_arrhenius('CH2OCH2O2H => CH2O + CH2O + OH', + [(0.001, 'atm'), 1.660000e+23, -4.53, 22243.0], + [(0.01, 'atm'), 5.300000e+25, -4.93, 24158.0], + [(1.0, 'atm'), 7.810000e+22, -3.5, 23156.0], + [(2.0, 'atm'), 4.980000e+22, -3.35, 23062.0], + [(10.0, 'atm'), 8.460000e+22, -3.22, 23559.0], + [(20.0, 'atm'), 9.090000e+22, -3.14, 23899.0], + [(50.0, 'atm'), 4.590000e+22, -2.94, 24262.0], + [(100.0, 'atm'), 1.400000e+22, -2.72, 24407.0]) + +# Reaction 454 +pdep_arrhenius('CH2OCH2O2H + O2 <=> O2CH2OCH2O2H', + [(0.001, 'atm'), 9.420000e+12, -1.68, -4998.0], + [(0.01, 'atm'), 8.160000e+16, -2.5, -2753.0], + [(1.0, 'atm'), 1.060000e+22, -3.3, 3389.0], + [(2.0, 'atm'), 3.480000e+20, -2.79, 3131.0], + [(10.0, 'atm'), 2.860000e+16, -1.48, 1873.0], + [(20.0, 'atm'), 8.550000e+14, -1.01, 1312.0], + [(50.0, 'atm'), 2.680000e+13, -0.54, 727.0], + [(100.0, 'atm'), 4.870000e+12, -0.32, 428.0]) + +# Reaction 455 +pdep_arrhenius('CH2OCH2O2H + O2 <=> HO2CH2OCHO + OH', + [(0.001, 'atm'), 5.900000e+20, -2.88, 3234.0], + [(0.01, 'atm'), 2.060000e+23, -3.59, 5116.0], + [(1.0, 'atm'), 4.450000e+29, -5.29, 12791.0], + [(2.0, 'atm'), 2.440000e+28, -4.92, 12891.0], + [(10.0, 'atm'), 9.420000e+23, -3.68, 12049.0], + [(20.0, 'atm'), 1.040000e+22, -3.16, 11505.0], + [(50.0, 'atm'), 6.950000e+19, -2.6, 10861.0], + [(100.0, 'atm'), 3.960000e+18, -2.31, 10500.0]) + +# Reaction 456 +pdep_arrhenius('O2CH2OCH2O2H <=> HO2CH2OCHO + OH', + [(0.001, 'atm'), 9.050000e+23, -4.88, 18805.0], + [(0.01, 'atm'), 6.840000e+26, -5.32, 22533.0], + [(1.0, 'atm'), 5.070000e+16, -1.81, 21175.0], + [(2.0, 'atm'), 2.660000e+14, -1.11, 20310.0], + [(10.0, 'atm'), 1.690000e+10, 0.18, 18604.0], + [(20.0, 'atm'), 1.110000e+09, 0.54, 18100.0], + [(50.0, 'atm'), 1.070000e+08, 0.84, 17661.0], + [(100.0, 'atm'), 3.860000e+07, 0.98, 17467.0]) + +# Reaction 457 +pdep_arrhenius('CH3OCH2O2 + CH3OCH2O2 <=> O2 + CH3OCH2O + CH3OCH2O', + [(0.03289, 'atm'), 8.768200e+20, -4.0206, -700.07], + [(0.06579, 'atm'), 9.106300e+20, -3.9813, -700.067], + [(0.13158, 'atm'), 5.670340e+23, -5.07465, -700.067], + [(0.26316, 'atm'), 5.362070e+22, -4.64244, -700.067], + [(0.526316, 'atm'), 1.253740e+21, -3.93198, -700.067], + [(0.78947, 'atm'), 4.379720e+19, -3.3345, -700.067], + [(1.05263, 'atm'), 1.482890e+20, -3.51727, -698.022], + [(100.0, 'atm'), 1.596000e+23, -4.5, 0.0]) + +# Reaction 458 +pdep_arrhenius('CH3OCH2O2 + CH3OCH2O2 <=> O2 + CH3OCHO + CH3OCH2OH', + [(0.03289, 'atm'), 3.757800e+20, -4.0206, -700.07], + [(0.06579, 'atm'), 3.902700e+20, -3.9813, -700.067], + [(0.13158, 'atm'), 2.430140e+23, -5.07465, -700.067], + [(0.26316, 'atm'), 2.298030e+22, -4.64244, -700.067], + [(0.526316, 'atm'), 5.373150e+20, -3.93198, -700.067], + [(0.78947, 'atm'), 1.877020e+19, -3.3345, -700.067], + [(1.05263, 'atm'), 6.355230e+19, -3.51727, -698.022], + [(100.0, 'atm'), 6.840000e+22, -4.5, 0.0]) + +# Reaction 459 +reaction('CH3OCH2O2H <=> CH3OCH2O + OH', [2.106000e+22, -2.12, 43830.0]) + +# Reaction 460 +reaction('CH3OCH2O2 + CH2O <=> CH3OCH2O2H + HCO', [1.000000e+12, 0.0, 11660.0]) + +# Reaction 461 +reaction('CH3OCH2O2 + CH3CHO <=> CH3OCH2O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 462 +reaction('HO2CH2OCHO <=> OCH2OCHO + OH', [4.000000e+15, 0.0, 40900.0]) + +# Reaction 463 +reaction('OCH2OCHO <=> HOCH2OCO', [1.000000e+11, 0.0, 14000.0]) + +# Reaction 464 +pdep_arrhenius('OCH2OCHO <=> HOCHO + HCO', + [(0.001, 'atm'), 1.647000e+22, -4.5, 13600.0], + [(0.004, 'atm'), 4.398000e+23, -4.73, 14300.0], + [(0.018, 'atm'), 1.145000e+25, -4.96, 15120.0], + [(0.075, 'atm'), 1.439000e+26, -5.1, 15960.0], + [(0.316, 'atm'), 2.363000e+26, -4.97, 16620.0], + [(1.334, 'atm'), 1.213000e+25, -4.38, 16810.0], + [(5.623, 'atm'), 1.346000e+22, -3.31, 16400.0], + [(23.714, 'atm'), 1.583000e+18, -1.98, 15540.0], + [(100.0, 'atm'), 4.147000e+14, -0.8, 14630.0]) + +# Reaction 465 +reaction('HOCH2OCO <=> CH2OH + CO2', [1.117000e+17, -1.526, 20771.9]) + +# Reaction 466 +reaction('HOCH2OCO <=> HOCH2O + CO', [2.920000e+18, -1.965, 19619.0]) + +# Reaction 467 +pdep_arrhenius('CH3OCH2O <=> CH3OCHO + H', + [(0.001, 'atm'), 1.426000e+17, -3.03, 9580.0], + [(0.004, 'atm'), 1.427000e+19, -3.44, 10540.0], + [(0.018, 'atm'), 1.560000e+21, -3.86, 11550.0], + [(0.075, 'atm'), 1.522000e+23, -4.26, 12600.0], + [(0.316, 'atm'), 8.857000e+24, -4.59, 13650.0], + [(1.334, 'atm'), 1.395000e+26, -4.75, 14600.0], + [(5.623, 'atm'), 1.628000e+26, -4.56, 15250.0], + [(23.714, 'atm'), 3.448000e+24, -3.85, 15380.0], + [(100.0, 'atm'), 8.974000e+20, -2.56, 14840.0]) + +# Reaction 468 +reaction('CH3OCH2O + O2 <=> CH3OCHO + HO2', [5.000000e+10, 0.0, 500.0]) + +# Reaction 469 +reaction('CH3OCH2O + CH3OCH2 <=> CH3OCHO + CH3OCH3', [9.640000e+11, 0.0, 0.0]) + +# Reaction 470 +reaction('CH3OCH2O + CH3OCH2O2 <=> CH3OCHO + CH3OCH2O2H', [1.370000e+10, 1.004, 0.153]) + +# Reaction 471 +reaction('CH3OCH2O + CH2OCH2O2H <=> CH3OCHO + CH3OCH2O2H', [9.640000e+11, 0.0, 0.0]) + +# Reaction 472 +reaction('CH3O + HCO <=> CH3OCHO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 473 +reaction('CH3O + HCO <=> CH3OH + CO', [9.000000e+13, 0.0, 0.0]) + +# Reaction 474 +reaction('CH3 + OCHO <=> CH3OCHO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 475 +reaction('CH2OCHO + H <=> CH3OCHO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 476 +reaction('CH3OCO + H <=> CH3OCHO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 477 +reaction('CH3OCHO + O2 <=> CH3OCO + HO2', [1.000000e+13, 0.0, 49700.0]) + +# Reaction 478 +reaction('CH3OCHO + OH <=> CH3OCO + H2O', [1.580000e+07, 1.8, 934.0]) + +# Reaction 479 +reaction('CH3OCHO + HO2 <=> CH3OCO + H2O2', [4.820000e+03, 2.6, 13910.0]) + +# Reaction 480 +reaction('CH3OCHO + O <=> CH3OCO + OH', [2.755000e+05, 2.45, 2830.0]) + +# Reaction 481 +reaction('CH3OCHO + H <=> CH3OCO + H2', [6.500000e+05, 2.4, 4471.0]) + +# Reaction 482 +reaction('CH3OCHO + CH3 <=> CH3OCO + CH4', [7.550000e-01, 3.46, 5481.0]) + +# Reaction 483 +reaction('CH3OCHO + CH3O <=> CH3OCO + CH3OH', [5.480000e+11, 0.0, 5000.0]) + +# Reaction 484 +reaction('CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H', [4.820000e+03, 2.6, 13910.0]) + +# Reaction 485 +reaction('CH3OCHO + HCO <=> CH3OCO + CH2O', [5.400000e+06, 1.9, 17010.0]) + +# Reaction 486 +reaction('CH3OCO + CH3OCH2O2H <=> CH3OCHO + CH2OCH2O2H', [9.060000e+03, 2.75, 17.53]) + +# Reaction 487 +reaction('CH3OCHO + O2 <=> CH2OCHO + HO2', [2.050000e+13, 0.0, 52000.0]) + +# Reaction 488 +reaction('CH3OCHO + OH <=> CH2OCHO + H2O', [5.270000e+09, 0.97, 1586.0]) + +# Reaction 489 +reaction('CH3OCHO + HO2 <=> CH2OCHO + H2O2', [2.380000e+04, 2.55, 16490.0]) + +# Reaction 490 +reaction('CH3OCHO + O <=> CH2OCHO + OH', [9.800000e+05, 2.43, 4750.0]) + +# Reaction 491 +reaction('CH3OCHO + H <=> CH2OCHO + H2', [6.650000e+05, 2.54, 6756.0]) + +# Reaction 492 +reaction('CH3OCHO + CH3 <=> CH2OCHO + CH4', [4.520000e-01, 3.65, 7154.0]) + +# Reaction 493 +reaction('CH3OCHO + CH3O <=> CH2OCHO + CH3OH', [2.170000e+11, 0.0, 6458.0]) + +# Reaction 494 +reaction('CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H', [2.380000e+04, 2.55, 16490.0]) + +# Reaction 495 +reaction('CH3OCHO + HCO <=> CH2OCHO + CH2O', [1.025000e+05, 2.5, 18430.0]) + +# Reaction 496 +reaction('CH2OCHO + CH3OCH2O2H <=> CH3OCHO + CH2OCH2O2H', [4.433000e-03, 4.368, 13.235]) + +# Reaction 497 +reaction('CH2OCHO + HO2CH2OCHO => CH3OCHO + HO2 + 2 HCO', [2.959000e-03, 4.241, 5.004]) + +# Reaction 498 +reaction('CH3OCO + HO2CH2OCHO => CH3OCHO + HO2 + 2 HCO', [1.180000e+08, 1.35, 26.03]) + +# Reaction 499 +reaction('CH3OCH3 + HCO <=> CH3OCHO + CH3', [2.034000e+00, 3.662, 29.959]) + +# Reaction 500 +pdep_arrhenius('CH3OCO <=> CH3 + CO2', + [(0.05, 'atm'), 9.720000e+12, -1.31, 9416.7], + [(1.0, 'atm'), 1.250000e+16, -1.83, 11340.8], + [(10.0, 'atm'), 1.040000e+18, -2.1, 12826.9], + [(100.0, 'atm'), 8.690000e+17, -1.81, 13656.7]) + +# Reaction 501 +pdep_arrhenius('CH3OCO <=> CH3O + CO', + [(0.05, 'atm'), 1.030000e+03, 1.29, 25401.0], + [(1.0, 'atm'), 4.090000e+05, 0.81, 21969.1], + [(10.0, 'atm'), 9.020000e+14, -1.72, 21767.5], + [(100.0, 'atm'), 2.825000e+22, -3.44, 23592.4]) + +# Reaction 502 +pdep_arrhenius('CH2OCHO <=> CH2O + HCO', + [(0.001, 'atm'), 8.273000e+36, -8.38, 36590.0], + [(0.004, 'atm'), 8.019000e+36, -8.18, 37180.0], + [(0.018, 'atm'), 1.548000e+36, -7.77, 37560.0], + [(0.075, 'atm'), 3.744000e+34, -7.1, 37630.0], + [(0.316, 'atm'), 9.931000e+31, -6.16, 37330.0], + [(1.334, 'atm'), 3.999000e+28, -4.99, 36670.0], + [(5.623, 'atm'), 5.007000e+24, -3.69, 35740.0], + [(23.714, 'atm'), 5.007000e+20, -2.38, 34670.0], + [(100.0, 'atm'), 1.105000e+17, -1.21, 33610.0]) + +# Reaction 503 +falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)', + kf=[1.290000e+37, -5.84, 97380.0], + kf0=[5.640000e+74, -15.74, 98714.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 HE:0.7', + falloff=Troe(A=0.31, T3=50.0, T1=3000.0, T2=9000.0)) + +# Reaction 504 +reaction('NC3H7 + H <=> C3H8', [1.000000e+14, 0.0, 0.0]) + +# Reaction 505 +reaction('IC3H7 + H <=> C3H8', [1.000000e+14, 0.0, 0.0]) + +# Reaction 506 +reaction('C3H8 + IC3H7 <=> NC3H7 + C3H8', [3.000000e+10, 0.0, 12900.0]) + +# Reaction 507 +reaction('C3H8 + O2 <=> NC3H7 + HO2', [6.000000e+13, 0.0, 52290.0]) + +# Reaction 508 +reaction('C3H8 + H <=> NC3H7 + H2', [3.490000e+05, 2.69, 6450.0]) + +# Reaction 509 +reaction('C3H8 + O <=> NC3H7 + OH', [3.710000e+06, 2.4, 5505.0]) + +# Reaction 510 +reaction('C3H8 + OH <=> NC3H7 + H2O', [2.732000e+07, 1.811, 868.4]) + +# Reaction 511 +reaction('C3H8 + HO2 <=> NC3H7 + H2O2', [4.080000e+01, 3.59, 17160.0]) + +# Reaction 512 +reaction('C3H8 + CH3 <=> NC3H7 + CH4', [9.040000e-01, 3.65, 7154.0]) + +# Reaction 513 +reaction('C3H8 + C2H3 <=> NC3H7 + C2H4', [1.000000e+11, 0.0, 10400.0]) + +# Reaction 514 +reaction('C3H8 + C2H5 <=> NC3H7 + C2H6', [1.000000e+11, 0.0, 10400.0]) + +# Reaction 515 +reaction('C3H8 + C3H5-A <=> NC3H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) + +# Reaction 516 +reaction('C3H8 + CH3O <=> NC3H7 + CH3OH', [3.000000e+11, 0.0, 7000.0]) + +# Reaction 517 +reaction('C3H8 + CH3O2 <=> NC3H7 + CH3O2H', [1.386000e+00, 3.97, 18280.0]) + +# Reaction 518 +reaction('C3H8 + C2H5O2 <=> NC3H7 + C2H5O2H', [1.386000e+00, 3.97, 18280.0]) + +# Reaction 519 +reaction('C3H8 + NC3H7O2 <=> NC3H7 + NC3H7O2H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 520 +reaction('C3H8 + IC3H7O2 <=> NC3H7 + IC3H7O2H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 521 +reaction('C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 522 +reaction('C3H8 + O2CHO <=> NC3H7 + HO2CHO', [5.520000e+04, 2.55, 16480.0]) + +# Reaction 523 +reaction('C3H8 + O2 <=> IC3H7 + HO2', [2.000000e+13, 0.0, 49640.0]) + +# Reaction 524 +reaction('C3H8 + H <=> IC3H7 + H2', [1.300000e+06, 2.4, 4471.0]) + +# Reaction 525 +reaction('C3H8 + O <=> IC3H7 + OH', [5.490000e+05, 2.5, 3140.0]) + +# Reaction 526 +reaction('C3H8 + OH <=> IC3H7 + H2O', [9.171500e+09, 0.935, 504.7]) + +# Reaction 527 +reaction('C3H8 + HO2 <=> IC3H7 + H2O2', [6.320000e+01, 3.37, 13720.0]) + +# Reaction 528 +reaction('C3H8 + CH3 <=> IC3H7 + CH4', [6.400000e+04, 2.17, 7520.0]) + +# Reaction 529 +reaction('C3H8 + C2H3 <=> IC3H7 + C2H4', [1.000000e+11, 0.0, 10400.0]) + +# Reaction 530 +reaction('C3H8 + C2H5 <=> IC3H7 + C2H6', [1.000000e+11, 0.0, 10400.0]) + +# Reaction 531 +reaction('C3H8 + C3H5-A <=> IC3H7 + C3H6', [7.940000e+11, 0.0, 16200.0]) + +# Reaction 532 +reaction('C3H8 + CH3O <=> IC3H7 + CH3OH', [3.000000e+11, 0.0, 7000.0]) + +# Reaction 533 +reaction('C3H8 + CH3O2 <=> IC3H7 + CH3O2H', [1.019000e+01, 3.58, 14810.0]) + +# Reaction 534 +reaction('C3H8 + C2H5O2 <=> IC3H7 + C2H5O2H', [1.019000e+01, 3.58, 14810.0]) + +# Reaction 535 +reaction('C3H8 + NC3H7O2 <=> IC3H7 + NC3H7O2H', [2.000000e+12, 0.0, 17000.0]) + +# Reaction 536 +reaction('C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H', [2.000000e+12, 0.0, 17000.0]) + +# Reaction 537 +reaction('C3H8 + O2CHO <=> IC3H7 + HO2CHO', [1.475000e+04, 2.6, 13910.0]) + +# Reaction 538 +reaction('C3H8 + IC3H7O2 <=> IC3H7 + IC3H7O2H', [2.000000e+12, 0.0, 17000.0]) + +# Reaction 539 +reaction('IC3H7 + H <=> C2H5 + CH3', [2.000000e+13, 0.0, 0.0]) + +# Reaction 540 +reaction('IC3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) + +# Reaction 541 +reaction('IC3H7 + O <=> CH3COCH3 + H', [4.818000e+13, 0.0, 0.0]) + +# Reaction 542 +reaction('IC3H7 + O <=> CH3CHO + CH3', [4.818000e+13, 0.0, 0.0]) + +# Reaction 543 +reaction('NC3H7 + HO2 <=> NC3H7O + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 544 +reaction('NC3H7 + CH3O2 <=> NC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 545 +reaction('IC3H7 + HO2 <=> IC3H7O + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 546 +reaction('IC3H7 + CH3O2 <=> IC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 547 +pdep_arrhenius('O2 + NC3H7 <=> HO2 + C3H6', + [(0.01, 'atm'), 5.050000e+10, 0.0206, 501.905], + [(0.1, 'atm'), 7.470000e+15, -1.45, 4112.9], + [(1.0, 'atm'), 1.180000e+19, -2.35, 7299.53], + [(10.0, 'atm'), 2.630000e+00, 3.46, 2481.17], + [(100.0, 'atm'), 7.370000e+02, 2.71, 5496.47]) + +# Reaction 548 +pdep_arrhenius('O2 + IC3H7 <=> HO2 + C3H6', + [(0.01, 'atm'), 5.910000e+09, 0.428, -1438.57], + [(0.1, 'atm'), 1.600000e+14, -0.845, 1423.77], + [(1.0, 'atm'), 4.050000e+18, -2.07, 4971.47], + [(10.0, 'atm'), 4.910000e+17, -1.66, 6964.04], + [(100.0, 'atm'), 9.840000e+07, 1.34, 5379.12]) + +# Reaction 549 +pdep_arrhenius('O2 + NC3H7 <=> C3H6OOH1-2', + [(0.01, 'atm'), 2.970000e+15, -2.84, 3567.51], + [(0.1, 'atm'), 2.640000e+12, -1.58, 3362.32], + [(1.0, 'atm'), 2.780000e+02, 1.63, -492.364], + [(10.0, 'atm'), 1.300000e+14, -1.73, 5163.66], + [(100.0, 'atm'), 7.630000e+16, -2.3, 9036.14]) + +# Reaction 550 +pdep_arrhenius('O2 + NC3H7 <=> C3H6OOH1-3', + [(0.01, 'atm'), 3.090000e+146, -45.9, 31282.2], + [(0.1, 'atm'), 1.260000e+47, -12.4, 8203.13], + [(1.0, 'atm'), 1.300000e+23, -4.03, 5088.67], + [(10.0, 'atm'), 3.940000e-18, 8.88, -6199.7], + [(100.0, 'atm'), 6.580000e-15, 7.8, -3431.01], + options='duplicate') + +# Reaction 551 +pdep_arrhenius('O2 + NC3H7 <=> C3H6OOH1-3', + [(0.01, 'atm'), 6.190000e+08, 0.878, 11186.6], + [(0.1, 'atm'), 1.120000e+14, -0.531, 13897.5], + [(1.0, 'atm'), 2.070000e+14, -0.4, 15158.1], + [(10.0, 'atm'), 1.020000e+21, -2.26, 18554.0], + [(100.0, 'atm'), 1.050000e+15, -0.486, 15876.7], + options='duplicate') + +# Reaction 552 +pdep_arrhenius('O2 + NC3H7 <=> OH + C3H6O1-2', + [(0.01, 'atm'), 7.980000e+07, 0.596, -63.5854], + [(0.1, 'atm'), 1.970000e+13, -0.939, 3664.19], + [(1.0, 'atm'), 1.730000e+17, -2.05, 7251.03], + [(10.0, 'atm'), 3.350000e+02, 2.61, 4697.39], + [(100.0, 'atm'), 3.050000e+08, 0.919, 11048.4]) + +# Reaction 553 +pdep_arrhenius('O2 + IC3H7 <=> C3H6OOH2-1', + [(0.01, 'atm'), 4.860000e+10, -1.56, -708.183], + [(0.1, 'atm'), 3.760000e+11, -1.48, 470.031], + [(1.0, 'atm'), 4.080000e+12, -1.45, 2168.78], + [(10.0, 'atm'), 1.130000e+14, -1.5, 5253.42], + [(100.0, 'atm'), 3.560000e+10, -0.116, 7056.45]) + +# Reaction 554 +pdep_arrhenius('O2 + IC3H7 <=> OH + C3H6O1-2', + [(0.01, 'atm'), 7.430000e+02, 2.04, -2163.11], + [(0.1, 'atm'), 3.030000e+07, 0.708, 692.028], + [(1.0, 'atm'), 4.000000e+13, -1.03, 5014.64], + [(10.0, 'atm'), 2.810000e+18, -2.31, 10119.3], + [(100.0, 'atm'), 1.350000e+14, -0.832, 12601.5]) + +# Reaction 555 +pdep_arrhenius('O2 + NC3H7 <=> NC3H7O2', + [(0.01, 'atm'), 9.200000e+08, 0.405, -4398.65], + [(0.1, 'atm'), 1.450010e+14, -0.984, -1710.8], + [(1.0, 'atm'), 2.090010e+13, -0.499, -938.423], + [(10.0, 'atm'), 1.150010e+20, -2.42, 2451.26], + [(100.0, 'atm'), 2.070010e+16, -1.3, 803.419]) + +# Reaction 556 +pdep_arrhenius('O2 + IC3H7 <=> IC3H7O2', + [(0.01, 'atm'), 7.330000e+05, 1.33, -6345.64], + [(0.1, 'atm'), 2.240000e+11, -0.105, -3697.87], + [(1.0, 'atm'), 1.540000e+18, -2.02, -498.567], + [(10.0, 'atm'), 6.740000e+27, -4.85, 3779.82], + [(100.0, 'atm'), 1.670000e+29, -5.15, 5036.45]) + +# Reaction 557 +pdep_arrhenius('NC3H7O2 <=> HO2 + C3H6', + [(0.01, 'atm'), 4.300000e+53, -14.0, 39526.0], + [(0.1, 'atm'), 9.520000e+57, -15.0, 42684.3], + [(1.0, 'atm'), 6.900000e+33, -7.03, 36543.5], + [(10.0, 'atm'), 2.550000e+16, -1.22, 32480.3], + [(100.0, 'atm'), 2.260000e+32, -6.22, 37948.2]) + +# Reaction 558 +pdep_arrhenius('IC3H7O2 <=> C3H6 + HO2', + [(0.01, 'atm'), 1.610000e+75, -20.6, 46203.0], + [(0.1, 'atm'), 1.720000e+66, -17.3, 45458.9], + [(1.0, 'atm'), 4.030000e+56, -14.0, 44010.2], + [(10.0, 'atm'), 1.290000e+40, -8.58, 39418.6], + [(100.0, 'atm'), 6.400000e+25, -4.02, 34913.9]) + +# Reaction 559 +pdep_arrhenius('NC3H7O2 <=> OH + C3H6O1-2', + [(0.01, 'atm'), 8.090000e+47, -12.6, 36677.4], + [(0.1, 'atm'), 5.450000e+52, -13.7, 40634.1], + [(1.0, 'atm'), 7.590000e+33, -7.28, 37564.0], + [(10.0, 'atm'), 3.280000e+21, -2.88, 37342.8], + [(100.0, 'atm'), 7.930000e+33, -6.68, 43797.1]) + +# Reaction 560 +pdep_arrhenius('IC3H7O2 <=> OH + C3H6O1-2', + [(0.01, 'atm'), 3.670000e+87, -25.3, 51030.1], + [(0.1, 'atm'), 1.240000e+72, -19.8, 49111.1], + [(1.0, 'atm'), 1.350000e+67, -17.7, 50804.5], + [(10.0, 'atm'), 1.940000e+53, -13.0, 49382.4], + [(100.0, 'atm'), 7.600000e+36, -7.67, 46500.2]) + +# Reaction 561 +pdep_arrhenius('NC3H7O2 <=> C3H6OOH1-2', + [(0.01, 'atm'), 9.480000e+20, -5.14, 23709.7], + [(0.1, 'atm'), 1.240000e+22, -4.93, 26477.8], + [(1.0, 'atm'), 1.990000e+20, -3.92, 27634.1], + [(10.0, 'atm'), 2.580000e+42, -10.3, 37670.2], + [(100.0, 'atm'), 2.790000e+42, -10.1, 39108.2]) + +# Reaction 562 +pdep_arrhenius('NC3H7O2 <=> C3H6OOH1-3', + [(0.01, 'atm'), 1.690000e+04, 1.56, 18570.3], + [(0.1, 'atm'), 5.850000e+04, 1.66, 19612.0], + [(1.0, 'atm'), 1.500000e+03, 2.32, 19753.7], + [(10.0, 'atm'), 1.010000e+00, 3.38, 18994.8], + [(100.0, 'atm'), 3.390000e+00, 3.23, 19209.3], + options='duplicate') + +# Reaction 563 +pdep_arrhenius('NC3H7O2 <=> C3H6OOH1-3', + [(0.01, 'atm'), 7.720000e+17, 0.000557, 40393.1], + [(0.1, 'atm'), 7.020000e+18, -0.00118, 46931.8], + [(1.0, 'atm'), 1.190000e+20, -0.00768, 55223.8], + [(10.0, 'atm'), 1.260000e+23, -0.0315, 75440.7], + [(100.0, 'atm'), 4.060000e+26, -0.0366, 99400.7], + options='duplicate') + +# Reaction 564 +pdep_arrhenius('IC3H7O2 <=> C3H6OOH2-1', + [(0.01, 'atm'), 6.000000e+33, -8.94, 30442.3], + [(0.1, 'atm'), 2.480000e+34, -8.62, 32904.7], + [(1.0, 'atm'), 2.010000e+33, -7.75, 34890.1], + [(10.0, 'atm'), 4.620000e+27, -5.55, 35036.7], + [(100.0, 'atm'), 2.220000e+18, -2.35, 33244.7]) + +# Reaction 565 +pdep_arrhenius('C3H6OOH1-2 <=> C3H6OOH1-3', + [(0.01, 'atm'), 6.240000e-135, 45.7, -19461.9], + [(0.1, 'atm'), 3.000000e-176, 57.9, -40421.7], + [(1.0, 'atm'), 1.000000e-15, 10.2, 28593.7], + [(10.0, 'atm'), 5.360000e-85, 31.0, 535.821], + [(100.0, 'atm'), 1.580000e-133, 45.1, -21126.5]) + +# Reaction 566 +pdep_arrhenius('C3H6OOH1-2 <=> HO2 + C3H6', + [(0.01, 'atm'), 1.490000e-15, 9.24, 18960.6], + [(0.1, 'atm'), 2.900000e-44, 17.6, 1888.7], + [(1.0, 'atm'), 1.080000e+31, -4.56, 32122.6], + [(10.0, 'atm'), 1.160000e-09, 7.46, 14745.7], + [(100.0, 'atm'), 1.270000e-15, 8.78, 9266.54]) + +# Reaction 567 +pdep_arrhenius('C3H6OOH1-2 <=> OH + C3H6O1-2', + [(0.01, 'atm'), 7.760000e+00, 3.2, 8964.96], + [(0.1, 'atm'), 3.640000e-05, 4.82, 5689.6], + [(1.0, 'atm'), 1.740000e+17, -1.42, 15417.4], + [(10.0, 'atm'), 1.170000e+04, 2.74, 10759.4], + [(100.0, 'atm'), 3.340000e+14, -0.746, 13073.8]) + +# Reaction 568 +pdep_arrhenius('C3H6OOH1-3 <=> HO2 + C3H6', + [(0.01, 'atm'), 3.550000e-90, 27.5, -35057.0], + [(0.1, 'atm'), 3.210000e+04, -0.342, 4339.23], + [(1.0, 'atm'), 1.970000e+26, -5.97, 18742.8], + [(10.0, 'atm'), 1.600000e+10, -0.444, 17531.8], + [(100.0, 'atm'), 3.450000e+17, -2.82, 21579.1]) + +# Reaction 569 +pdep_arrhenius('C3H6OOH1-3 <=> OH + C3H6O1-2', + [(0.01, 'atm'), 3.000000e-94, 28.3, -37005.6], + [(0.1, 'atm'), 1.720000e+01, 0.354, 3373.05], + [(1.0, 'atm'), 1.970000e+25, -5.92, 19144.8], + [(10.0, 'atm'), 4.600000e+14, -1.97, 21242.9], + [(100.0, 'atm'), 3.960000e+25, -5.29, 29002.8]) + +# Reaction 570 +pdep_arrhenius('C3H6OOH2-1 <=> HO2 + C3H6', + [(0.01, 'atm'), 1.270000e-80, 27.8, -15752.5], + [(0.1, 'atm'), 3.070000e-68, 24.1, -13624.7], + [(1.0, 'atm'), 7.160000e-48, 18.1, -6620.37], + [(10.0, 'atm'), 5.040000e-23, 10.5, 2465.01], + [(100.0, 'atm'), 1.040000e+23, -3.25, 20247.9]) + +# Reaction 571 +pdep_arrhenius('C3H6OOH2-1 <=> OH + C3H6O1-2', + [(0.01, 'atm'), 2.310000e-06, 4.58, 2774.7], + [(0.1, 'atm'), 3.370000e+00, 2.89, 5130.02], + [(1.0, 'atm'), 1.150000e+09, 0.521, 9007.53], + [(10.0, 'atm'), 5.400000e+16, -1.64, 12694.5], + [(100.0, 'atm'), 2.980000e+18, -2.0, 14250.8]) + +# Reaction 572 +pdep_arrhenius('O2 + C3H6OOH1-3 <=> C3H6OOH1-3O2', + [(0.01, 'atm'), 2.950000e+42, -10.2, 5862.36], + [(0.1, 'atm'), 4.300000e+42, -9.88, 7526.86], + [(1.0, 'atm'), 7.470000e+36, -7.85, 6724.35], + [(10.0, 'atm'), 2.180000e+27, -4.75, 4026.17], + [(100.0, 'atm'), 1.460000e+18, -1.85, 1005.84]) + +# Reaction 573 +pdep_arrhenius('O2 + C3H6OOH1-2 <=> C3H6OOH1-2O2', + [(0.01, 'atm'), 3.530000e+43, -10.6, 5580.18], + [(0.1, 'atm'), 1.730000e+44, -10.5, 7435.82], + [(1.0, 'atm'), 5.070000e+40, -9.11, 7633.29], + [(10.0, 'atm'), 4.230000e+32, -6.42, 5737.0], + [(100.0, 'atm'), 6.650000e+22, -3.28, 2694.88]) + +# Reaction 574 +pdep_arrhenius('O2 + C3H6OOH2-1 <=> C3H6OOH1-2O2', + [(0.01, 'atm'), 3.340000e+46, -12.0, 9049.43], + [(0.1, 'atm'), 5.370000e+42, -10.6, 10094.0], + [(1.0, 'atm'), 2.820000e+34, -7.84, 9748.12], + [(10.0, 'atm'), 8.140000e+26, -5.4, 9407.36], + [(100.0, 'atm'), 5.550000e+09, -0.118, 4986.52]) + +# Reaction 575 +pdep_arrhenius('O2 + C3H6OOH2-1 <=> C3H6OOH2-1O2', + [(0.01, 'atm'), 1.150000e+19, -3.42, -4037.27], + [(0.1, 'atm'), 1.500000e+27, -5.55, 517.703], + [(1.0, 'atm'), 4.100000e+33, -7.19, 4543.4], + [(10.0, 'atm'), 5.850000e+33, -6.97, 6018.35], + [(100.0, 'atm'), 6.870000e+25, -4.35, 4019.75]) + +# Reaction 576 +pdep_arrhenius('O2 + C3H6OOH1-2 <=> C3H6OOH2-1O2', + [(0.01, 'atm'), 1.230000e+68, -18.8, 15888.8], + [(0.1, 'atm'), 9.140000e+63, -17.2, 17206.4], + [(1.0, 'atm'), 3.480000e+57, -15.0, 17892.1], + [(10.0, 'atm'), 2.640000e+39, -9.26, 13927.4], + [(100.0, 'atm'), 9.850000e+16, -2.36, 7518.56]) + +# Reaction 577 +pdep_arrhenius('O2 + C3H6OOH1-3 <=> OH + C3KET13', + [(0.01, 'atm'), 6.200000e+30, -6.23, 5241.55], + [(0.1, 'atm'), 2.420000e+32, -6.58, 8144.72], + [(1.0, 'atm'), 3.700000e+27, -5.03, 8654.43], + [(10.0, 'atm'), 3.580000e+15, -1.36, 5985.73], + [(100.0, 'atm'), 6.320000e+00, 3.02, 1625.07]) + +# Reaction 578 +pdep_arrhenius('O2 + C3H6OOH1-3 <=> HO2 + AC3H5OOH', + [(0.01, 'atm'), 1.460000e+15, -1.27, 3278.88], + [(0.1, 'atm'), 2.530000e+20, -2.73, 7332.77], + [(1.0, 'atm'), 2.770000e+20, -2.61, 9796.94], + [(10.0, 'atm'), 3.080000e+11, 0.179, 8569.97], + [(100.0, 'atm'), 6.760000e-04, 4.57, 4463.75]) + +# Reaction 579 +pdep_arrhenius('O2 + C3H6OOH1-3 <=> OH + C3H5O1-2OOH-3', + [(0.01, 'atm'), 8.190000e+11, -0.662, 2531.87], + [(0.1, 'atm'), 2.740000e+17, -2.21, 6728.97], + [(1.0, 'atm'), 6.700000e+17, -2.19, 9352.46], + [(10.0, 'atm'), 1.360000e+09, 0.523, 8258.81], + [(100.0, 'atm'), 2.540000e-06, 4.94, 4158.7]) + +# Reaction 580 +pdep_arrhenius('O2 + C3H6OOH1-2 <=> C3H51-2,3OOH', + [(0.01, 'atm'), 2.700000e+71, -20.4, 19335.5], + [(0.1, 'atm'), 1.180000e+56, -15.4, 17248.5], + [(1.0, 'atm'), 9.120000e+46, -12.2, 18245.2], + [(10.0, 'atm'), 1.880000e+34, -8.11, 18261.7], + [(100.0, 'atm'), 1.260000e+09, -0.359, 12787.9]) + +# Reaction 581 +pdep_arrhenius('O2 + C3H6OOH1-2 <=> OH + C3H5O1-2OOH-3', + [(0.01, 'atm'), 5.900000e+40, -10.4, 9903.31], + [(0.1, 'atm'), 4.980000e+43, -11.1, 15059.9], + [(1.0, 'atm'), 2.480000e+44, -11.0, 20566.1], + [(10.0, 'atm'), 1.770000e+36, -8.31, 23587.3], + [(100.0, 'atm'), 9.900000e+09, -0.31, 19165.5]) + +# Reaction 582 +pdep_arrhenius('O2 + C3H6OOH1-2 => OH + OH + CH3COCH2O', + [(0.01, 'atm'), 5.810000e+37, -9.43, 8668.1], + [(0.1, 'atm'), 6.210000e+39, -9.86, 13086.8], + [(1.0, 'atm'), 4.550000e+37, -9.0, 16522.9], + [(10.0, 'atm'), 1.970000e+26, -5.41, 16537.7], + [(100.0, 'atm'), 7.150000e+02, 1.7, 11159.5]) + +# Reaction 583 +pdep_arrhenius('O2 + C3H6OOH1-2 <=> OH + C3KET12', + [(0.01, 'atm'), 2.790000e+12, -0.855, 528.159], + [(0.1, 'atm'), 8.750000e+17, -2.4, 4566.98], + [(1.0, 'atm'), 1.790000e+20, -2.96, 7843.92], + [(10.0, 'atm'), 9.720000e+14, -1.26, 8212.43], + [(100.0, 'atm'), 7.360000e+01, 2.72, 5020.39]) + +# Reaction 584 +pdep_arrhenius('O2 + C3H6OOH1-2 <=> HO2 + AC3H5OOH', + [(0.01, 'atm'), 6.320000e+10, 0.00166, 874.545], + [(0.1, 'atm'), 5.120000e+16, -1.68, 4872.14], + [(1.0, 'atm'), 1.510000e+20, -2.59, 8512.58], + [(10.0, 'atm'), 1.510000e+16, -1.27, 9391.5], + [(100.0, 'atm'), 4.350000e+03, 2.55, 6477.35]) + +# Reaction 585 +pdep_arrhenius('O2 + C3H6OOH1-2 <=> HO2 + C3H5-SOOH', + [(0.01, 'atm'), 1.800000e+08, 0.606, 591.748], + [(0.1, 'atm'), 2.050000e+14, -1.12, 4599.17], + [(1.0, 'atm'), 1.610000e+18, -2.16, 8382.66], + [(10.0, 'atm'), 5.140000e+14, -0.988, 9471.9], + [(100.0, 'atm'), 2.500000e+02, 2.77, 6674.51]) + +# Reaction 586 +pdep_arrhenius('O2 + C3H6OOH1-2 <=> O2 + C3H6OOH2-1', + [(0.01, 'atm'), 1.680000e+33, -7.31, 8134.43], + [(0.1, 'atm'), 4.310000e+38, -8.76, 13399.4], + [(1.0, 'atm'), 8.960000e+39, -8.95, 17948.0], + [(10.0, 'atm'), 3.580000e+31, -6.24, 19091.9], + [(100.0, 'atm'), 1.020000e+10, 0.304, 14494.8]) + +# Reaction 587 +pdep_arrhenius('O2 + C3H6OOH2-1 <=> C3H51-2,3OOH', + [(0.01, 'atm'), 2.060000e+29, -7.2, 1939.2], + [(0.1, 'atm'), 4.310000e+34, -8.44, 6445.02], + [(1.0, 'atm'), 3.030000e+37, -8.9, 10770.5], + [(10.0, 'atm'), 2.010000e+31, -6.67, 11888.0], + [(100.0, 'atm'), 1.460000e+16, -1.87, 8889.32]) + +# Reaction 588 +pdep_arrhenius('O2 + C3H6OOH2-1 <=> OH + C3H5O1-2OOH-3', + [(0.01, 'atm'), 2.190000e+13, -1.36, 92.5373], + [(0.1, 'atm'), 2.980000e+22, -3.99, 5872.99], + [(1.0, 'atm'), 1.300000e+32, -6.72, 13055.9], + [(10.0, 'atm'), 3.600000e+31, -6.33, 17283.5], + [(100.0, 'atm'), 1.150000e+15, -1.23, 15030.6]) + +# Reaction 589 +pdep_arrhenius('O2 + C3H6OOH2-1 => OH + OH + CH3COCH2O', + [(0.01, 'atm'), 1.280000e+09, -0.0411, -1693.52], + [(0.1, 'atm'), 1.260000e+16, -2.06, 2603.12], + [(1.0, 'atm'), 6.700000e+22, -3.98, 7360.21], + [(10.0, 'atm'), 2.350000e+21, -3.39, 9360.49], + [(100.0, 'atm'), 1.130000e+10, 0.117, 7227.07]) + +# Reaction 590 +pdep_arrhenius('O2 + C3H6OOH2-1 <=> OH + C3KET12', + [(0.01, 'atm'), 8.110000e+18, -3.19, 5910.89], + [(0.1, 'atm'), 3.670000e+13, -1.44, 6967.38], + [(1.0, 'atm'), 5.700000e+06, 0.697, 7673.86], + [(10.0, 'atm'), 2.300000e+03, 1.68, 9631.39], + [(100.0, 'atm'), 5.910000e-13, 6.32, 6807.79]) + +# Reaction 591 +pdep_arrhenius('O2 + C3H6OOH2-1 <=> HO2 + AC3H5OOH', + [(0.01, 'atm'), 1.830000e+15, -1.76, 4656.56], + [(0.1, 'atm'), 4.680000e+15, -1.86, 6599.16], + [(1.0, 'atm'), 1.810000e+22, -3.78, 11804.9], + [(10.0, 'atm'), 8.680000e+20, -3.2, 15352.4], + [(100.0, 'atm'), 2.230000e+04, 1.94, 13074.8]) + +# Reaction 592 +pdep_arrhenius('O2 + C3H6OOH2-1 <=> HO2 + C3H5-SOOH', + [(0.01, 'atm'), 1.060000e+18, -2.77, 6957.57], + [(0.1, 'atm'), 2.410000e+12, -0.913, 7831.26], + [(1.0, 'atm'), 3.370000e+05, 1.25, 8423.79], + [(10.0, 'atm'), 7.810000e+02, 2.02, 10617.2], + [(100.0, 'atm'), 2.040000e-12, 6.35, 8211.57]) + +# Reaction 593 +pdep_arrhenius('O2 + C3H6OOH2-1 <=> HO2 + C3H5-1E-2OOH', + [(0.01, 'atm'), 1.690000e+05, 1.47, -339.622], + [(0.1, 'atm'), 1.920000e+11, -0.295, 3115.73], + [(1.0, 'atm'), 8.390000e+18, -2.5, 7895.85], + [(10.0, 'atm'), 3.260000e+20, -2.84, 10971.0], + [(100.0, 'atm'), 2.020000e+11, 0.0484, 9736.61]) + +# Reaction 594 +pdep_arrhenius('C3H6OOH1-2O2 <=> C3H6OOH2-1O2', + [(0.01, 'atm'), 4.970000e+32, -7.73, 24948.9], + [(0.1, 'atm'), 7.450000e+30, -7.03, 25023.3], + [(1.0, 'atm'), 8.960000e+26, -5.68, 24305.7], + [(10.0, 'atm'), 3.250000e+19, -3.28, 22143.0], + [(100.0, 'atm'), 8.350000e+10, -0.557, 19334.7]) + +# Reaction 595 +pdep_arrhenius('C3H6OOH1-2O2 <=> C3H51-2,3OOH', + [(0.01, 'atm'), 6.930000e+57, -15.8, 40643.8], + [(0.1, 'atm'), 4.010000e+56, -15.2, 42938.1], + [(1.0, 'atm'), 1.650000e+51, -13.3, 43899.1], + [(10.0, 'atm'), 1.530000e+39, -9.43, 42209.2], + [(100.0, 'atm'), 7.450000e+08, -0.201, 31860.5]) + +# Reaction 596 +pdep_arrhenius('C3H6OOH1-2O2 <=> OH + C3H5O1-2OOH-3', + [(0.01, 'atm'), 3.960000e+74, -20.6, 49025.7], + [(0.1, 'atm'), 3.820000e+75, -20.6, 53261.9], + [(1.0, 'atm'), 3.590000e+71, -19.1, 56337.8], + [(10.0, 'atm'), 2.300000e+58, -14.9, 56128.4], + [(100.0, 'atm'), 2.870000e+29, -6.03, 49095.4]) + +# Reaction 597 +pdep_arrhenius('C3H6OOH1-2O2 <=> OH + C3KET21', + [(0.01, 'atm'), 1.100000e+67, -18.3, 45214.8], + [(0.1, 'atm'), 7.500000e+62, -16.8, 46575.3], + [(1.0, 'atm'), 6.210000e+52, -13.6, 45642.4], + [(10.0, 'atm'), 8.860000e+36, -8.6, 42193.9], + [(100.0, 'atm'), 1.290000e+15, -1.92, 35845.0]) + +# Reaction 598 +pdep_arrhenius('C3H6OOH1-2O2 <=> OH + C3KET12', + [(0.01, 'atm'), 2.530000e+40, -9.91, 32631.4], + [(0.1, 'atm'), 2.540000e+37, -8.72, 32909.5], + [(1.0, 'atm'), 1.120000e+31, -6.53, 31806.6], + [(10.0, 'atm'), 1.980000e+21, -3.34, 29137.8], + [(100.0, 'atm'), 1.950000e+10, 0.154, 25612.0]) + +# Reaction 599 +pdep_arrhenius('C3H6OOH1-2O2 <=> HO2 + AC3H5OOH', + [(0.01, 'atm'), 1.020000e+51, -12.8, 39361.7], + [(0.1, 'atm'), 1.200000e+50, -12.2, 40662.0], + [(1.0, 'atm'), 1.150000e+45, -10.3, 40331.6], + [(10.0, 'atm'), 3.130000e+35, -7.15, 37939.5], + [(100.0, 'atm'), 7.710000e+23, -3.45, 34300.5]) + +# Reaction 600 +pdep_arrhenius('C3H6OOH1-2O2 <=> HO2 + C3H5-SOOH', + [(0.01, 'atm'), 1.040000e+50, -12.7, 39535.8], + [(0.1, 'atm'), 2.230000e+49, -12.1, 41005.3], + [(1.0, 'atm'), 2.980000e+44, -10.3, 40814.4], + [(10.0, 'atm'), 5.650000e+34, -7.1, 38441.9], + [(100.0, 'atm'), 5.150000e+22, -3.26, 34691.2]) + +# Reaction 601 +pdep_arrhenius('C3H6OOH1-2O2 <=> HO2 + C3H5-1E-2OOH', + [(0.01, 'atm'), 7.840000e+68, -18.8, 48356.9], + [(0.1, 'atm'), 1.430000e+67, -18.0, 50795.4], + [(1.0, 'atm'), 4.770000e+59, -15.4, 51184.2], + [(10.0, 'atm'), 1.870000e+45, -10.8, 48655.3], + [(100.0, 'atm'), 1.550000e+23, -3.97, 42477.9]) + +# Reaction 602 +pdep_arrhenius('C3H6OOH2-1O2 <=> C3H51-2,3OOH', + [(0.01, 'atm'), 1.750000e+42, -10.5, 31158.6], + [(0.1, 'atm'), 2.760000e+39, -9.32, 31690.6], + [(1.0, 'atm'), 1.420000e+33, -7.12, 30696.5], + [(10.0, 'atm'), 3.660000e+25, -4.59, 28857.5], + [(100.0, 'atm'), 1.980000e+16, -1.63, 25974.0]) + +# Reaction 603 +pdep_arrhenius('C3H6OOH2-1O2 <=> OH + C3H5O1-2OOH-3', + [(0.01, 'atm'), 1.110000e+75, -20.3, 46622.1], + [(0.1, 'atm'), 3.410000e+71, -18.8, 48632.2], + [(1.0, 'atm'), 1.910000e+60, -15.0, 47775.5], + [(10.0, 'atm'), 3.440000e+50, -11.8, 47080.2], + [(100.0, 'atm'), 8.890000e+30, -5.73, 41827.7]) + +# Reaction 604 +pdep_arrhenius('C3H6OOH2-1O2 <=> OH + C3KET21', + [(0.01, 'atm'), 4.030000e+49, -12.6, 34314.3], + [(0.1, 'atm'), 9.780000e+40, -9.67, 32757.0], + [(1.0, 'atm'), 1.470000e+28, -5.51, 29111.3], + [(10.0, 'atm'), 7.980000e+18, -2.52, 26399.8], + [(100.0, 'atm'), 2.040000e+09, 0.515, 23246.5]) + +# Reaction 605 +pdep_arrhenius('C3H6OOH2-1O2 <=> OH + C3KET12', + [(0.01, 'atm'), 1.740000e+40, -9.94, 36652.7], + [(0.1, 'atm'), 1.980000e+53, -14.1, 42545.6], + [(1.0, 'atm'), 1.460000e+53, -13.7, 46323.8], + [(10.0, 'atm'), 1.080000e+38, -8.9, 43329.8], + [(100.0, 'atm'), 1.400000e+16, -2.18, 37096.2]) + +# Reaction 606 +pdep_arrhenius('C3H6OOH2-1O2 <=> HO2 + AC3H5OOH', + [(0.01, 'atm'), 4.870000e+48, -12.3, 39596.8], + [(0.1, 'atm'), 6.310000e+85, -23.5, 55900.2], + [(1.0, 'atm'), 7.670000e+59, -15.1, 49926.5], + [(10.0, 'atm'), 1.300000e+50, -11.8, 49506.7], + [(100.0, 'atm'), 2.100000e+29, -5.33, 44043.7]) + +# Reaction 607 +pdep_arrhenius('C3H6OOH2-1O2 <=> HO2 + C3H5-SOOH', + [(0.01, 'atm'), 3.600000e+41, -10.3, 38545.0], + [(0.1, 'atm'), 3.080000e+56, -14.9, 45866.1], + [(1.0, 'atm'), 2.010000e+57, -14.8, 49803.7], + [(10.0, 'atm'), 1.710000e+43, -10.3, 47485.1], + [(100.0, 'atm'), 1.450000e+21, -3.45, 41382.6]) + +# Reaction 608 +pdep_arrhenius('C3H6OOH2-1O2 <=> HO2 + C3H5-1E-2OOH', + [(0.01, 'atm'), 6.580000e+63, -16.7, 44481.3], + [(0.1, 'atm'), 1.170000e+59, -14.8, 44912.1], + [(1.0, 'atm'), 1.740000e+47, -10.9, 42145.6], + [(10.0, 'atm'), 3.790000e+37, -7.68, 39639.1], + [(100.0, 'atm'), 2.990000e+26, -4.15, 36105.0]) + +# Reaction 609 +pdep_arrhenius('C3H6OOH1-3O2 <=> C3KET13 + OH', + [(0.01, 'atm'), 4.080000e+29, -6.39, 23440.2], + [(0.1, 'atm'), 2.490000e+25, -4.95, 22612.5], + [(1.0, 'atm'), 1.010000e+19, -2.88, 20803.6], + [(10.0, 'atm'), 4.460000e+11, -0.538, 18441.1], + [(100.0, 'atm'), 1.670000e+05, 1.48, 16237.9]) + +# Reaction 610 +pdep_arrhenius('C3H6OOH1-3O2 <=> HO2 + AC3H5OOH', + [(0.01, 'atm'), 3.850000e+46, -11.4, 37872.4], + [(0.1, 'atm'), 5.560000e+44, -10.5, 38835.5], + [(1.0, 'atm'), 3.870000e+37, -8.08, 37522.3], + [(10.0, 'atm'), 6.420000e+26, -4.59, 34397.2], + [(100.0, 'atm'), 1.960000e+16, -1.27, 30917.4]) + +# Reaction 611 +pdep_arrhenius('C3H6OOH1-3O2 <=> OH + C3H5O1-2OOH-3', + [(0.01, 'atm'), 2.470000e+38, -9.47, 33733.9], + [(0.1, 'atm'), 4.840000e+35, -8.3, 34435.4], + [(1.0, 'atm'), 6.960000e+27, -5.62, 32905.9], + [(10.0, 'atm'), 2.660000e+16, -1.93, 29583.6], + [(100.0, 'atm'), 1.720000e+05, 1.6, 25882.4]) + +# Reaction 612 +pdep_arrhenius('C3H51-2,3OOH <=> OH + C3H5O1-2OOH-3', + [(0.01, 'atm'), 3.300000e+11, -0.635, 11041.5], + [(0.1, 'atm'), 1.610000e+18, -2.41, 14413.8], + [(1.0, 'atm'), 4.780000e+24, -4.13, 18110.0], + [(10.0, 'atm'), 5.270000e+21, -3.0, 18125.3], + [(100.0, 'atm'), 6.120000e+15, -1.06, 16486.4]) + +# Reaction 613 +pdep_arrhenius('C3H51-2,3OOH <=> OH + C3KET21', + [(0.01, 'atm'), 1.160000e-25, 10.4, 2788.19], + [(0.1, 'atm'), 5.600000e-37, 13.9, -256.536], + [(1.0, 'atm'), 2.240000e+08, 0.0821, 17439.4], + [(10.0, 'atm'), 4.110000e+20, -3.63, 24307.5], + [(100.0, 'atm'), 5.090000e+05, 0.938, 20652.7]) + +# Reaction 614 +pdep_arrhenius('C3H51-2,3OOH <=> OH + C3KET12', + [(0.01, 'atm'), 7.610000e-32, 11.9, 4218.28], + [(0.1, 'atm'), 9.210000e-42, 14.8, 1990.43], + [(1.0, 'atm'), 2.200000e+06, 0.0203, 21510.8], + [(10.0, 'atm'), 3.280000e+28, -6.77, 33682.1], + [(100.0, 'atm'), 2.830000e+08, -0.63, 29961.5]) + +# Reaction 615 +pdep_arrhenius('C3H51-2,3OOH <=> HO2 + AC3H5OOH', + [(0.01, 'atm'), 1.430000e-02, 3.17, 9063.13], + [(0.1, 'atm'), 7.780000e+13, -1.39, 15409.5], + [(1.0, 'atm'), 2.850000e+25, -4.59, 21213.3], + [(10.0, 'atm'), 4.890000e+22, -3.45, 21660.8], + [(100.0, 'atm'), 1.710000e+15, -1.0, 19678.2]) + +# Reaction 616 +pdep_arrhenius('C3H51-2,3OOH <=> HO2 + C3H5-SOOH', + [(0.01, 'atm'), 1.450000e-32, 12.1, 4947.89], + [(0.1, 'atm'), 8.980000e-42, 14.9, 2925.61], + [(1.0, 'atm'), 2.850000e+07, -0.22, 22938.0], + [(10.0, 'atm'), 2.100000e+30, -7.16, 35571.2], + [(100.0, 'atm'), 6.290000e+10, -1.14, 32271.3]) + +# Reaction 617 +pdep_arrhenius('C3H51-2,3OOH <=> HO2 + C3H5-1E-2OOH', + [(0.01, 'atm'), 2.180000e-24, 10.1, 5619.89], + [(0.1, 'atm'), 7.460000e-35, 13.4, 2720.21], + [(1.0, 'atm'), 4.290000e+12, -0.99, 21364.7], + [(10.0, 'atm'), 1.780000e+26, -5.03, 29085.0], + [(100.0, 'atm'), 2.660000e+11, -0.433, 25731.4]) + +# Reaction 618 +reaction('C2H3OOH <=> CH2CHO + OH', [8.400000e+14, 0.0, 43000.0]) + +# Reaction 619 +reaction('C2H3OOH => CH2CO + H + OH', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 620 +pdep_arrhenius('C3KET13 => CH2O + CH2CHO + OH', + [(0.01, 'atm'), 3.410000e+64, -15.9, 55761.4], + [(0.1, 'atm'), 1.970000e+61, -14.6, 56011.5], + [(1.0, 'atm'), 1.070000e+54, -12.1, 54562.8], + [(10.0, 'atm'), 5.290000e+43, -8.74, 51568.5], + [(100.0, 'atm'), 4.060000e+33, -5.54, 48225.4]) + +# Reaction 621 +pdep_arrhenius('C3H5O1-2OOH-3 => CH2CHO + CH2O + OH', + [(0.01, 'atm'), 5.200000e+64, -15.9, 56650.1], + [(0.1, 'atm'), 2.190000e+60, -14.2, 56479.7], + [(1.0, 'atm'), 1.080000e+52, -11.5, 54580.4], + [(10.0, 'atm'), 1.560000e+41, -7.97, 51321.0], + [(100.0, 'atm'), 1.030000e+31, -4.76, 47921.9]) + +# Reaction 622 +pdep_arrhenius('C3KET21 <=> CH3COCH2O + OH', + [(0.01, 'atm'), 5.200000e+64, -15.9, 56650.1], + [(0.1, 'atm'), 2.190000e+60, -14.2, 56479.7], + [(1.0, 'atm'), 1.080000e+52, -11.5, 54580.4], + [(10.0, 'atm'), 1.560000e+41, -7.97, 51321.0], + [(100.0, 'atm'), 1.030000e+31, -4.76, 47921.9]) + +# Reaction 623 +pdep_arrhenius('C3KET12 => CH3CHO + HCO + OH', + [(0.01, 'atm'), 5.200000e+64, -15.9, 56650.1], + [(0.1, 'atm'), 2.190000e+60, -14.2, 56479.7], + [(1.0, 'atm'), 1.080000e+52, -11.5, 54580.4], + [(10.0, 'atm'), 1.560000e+41, -7.97, 51321.0], + [(100.0, 'atm'), 1.030000e+31, -4.76, 47921.9]) + +# Reaction 624 +reaction('NC3H7O2H <=> NC3H7O + OH', [1.500000e+16, 0.0, 42500.0]) + +# Reaction 625 +reaction('NC3H7O2 + H2 <=> NC3H7O2H + H', [3.010000e+13, 0.0, 26030.0]) + +# Reaction 626 +reaction('NC3H7O2 + HO2 <=> NC3H7O2H + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 627 +reaction('NC3H7O2 + CH2O <=> NC3H7O2H + HCO', [5.600000e+12, 0.0, 13600.0]) + +# Reaction 628 +reaction('NC3H7O2 + CH4 <=> NC3H7O2H + CH3', [1.120000e+13, 0.0, 24640.0]) + +# Reaction 629 +reaction('NC3H7O2 + CH3OH <=> NC3H7O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) + +# Reaction 630 +reaction('NC3H7O2 + CH3CHO <=> NC3H7O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 631 +reaction('NC3H7O2 + C2H4 <=> NC3H7O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) + +# Reaction 632 +reaction('NC3H7O2 + C2H6 <=> NC3H7O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 633 +reaction('NC3H7O2 + C2H3CHO <=> NC3H7O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 634 +reaction('NC3H7O2 + C2H5CHO <=> NC3H7O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) + +# Reaction 635 +reaction('NC3H7O2 + CH3O2 => NC3H7O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 636 +reaction('NC3H7O2 + C2H5O2 => NC3H7O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 637 +reaction('NC3H7O2 + NC3H7O2 => NC3H7O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 638 +reaction('NC3H7O2 + CH3CO3 => NC3H7O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 639 +reaction('NC3H7O2 + CH3 <=> NC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 640 +reaction('NC3H7O2 + C2H5 <=> NC3H7O + C2H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 641 +reaction('NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 642 +reaction('NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 643 +reaction('NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 644 +reaction('IC3H7O + OH <=> IC3H7O2H', [1.000000e+15, -0.8, 0.0]) + +# Reaction 645 +reaction('IC3H7O2 + H2 <=> IC3H7O2H + H', [3.010000e+13, 0.0, 26030.0]) + +# Reaction 646 +reaction('IC3H7O2 + HO2 <=> IC3H7O2H + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 647 +reaction('IC3H7O2 + CH2O <=> IC3H7O2H + HCO', [5.600000e+12, 0.0, 13600.0]) + +# Reaction 648 +reaction('IC3H7O2 + CH4 <=> IC3H7O2H + CH3', [1.120000e+13, 0.0, 24640.0]) + +# Reaction 649 +reaction('IC3H7O2 + CH3CHO <=> IC3H7O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 650 +reaction('IC3H7O2 + C2H4 <=> IC3H7O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) + +# Reaction 651 +reaction('IC3H7O2 + CH3OH <=> IC3H7O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) + +# Reaction 652 +reaction('IC3H7O2 + C2H6 <=> IC3H7O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 653 +reaction('IC3H7O2 + C2H3CHO <=> IC3H7O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 654 +reaction('IC3H7O2 + C2H5CHO <=> IC3H7O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) + +# Reaction 655 +reaction('IC3H7O2 + CH3O2 => IC3H7O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 656 +reaction('IC3H7O2 + C2H5O2 => IC3H7O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 657 +reaction('IC3H7O2 + IC3H7O2 => IC3H7O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 658 +reaction('IC3H7O2 + NC3H7O2 => IC3H7O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 659 +reaction('IC3H7O2 + CH3CO3 => IC3H7O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 660 +reaction('IC3H7O2 + CH3 <=> IC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 661 +reaction('IC3H7O2 + C2H5 <=> IC3H7O + C2H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 662 +reaction('IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 663 +reaction('IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 664 +reaction('IC3H7O2 + C3H5-A <=> IC3H7O + C3H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 665 +reaction('C3H6O1-2 <=> C2H4 + CH2O', [6.000000e+14, 0.0, 60000.0]) + +# Reaction 666 +reaction('C3H6O1-2 + OH => CH2O + C2H3 + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 667 +reaction('C3H6O1-2 + H => CH2O + C2H3 + H2', [2.630000e+07, 2.0, 5000.0]) + +# Reaction 668 +reaction('C3H6O1-2 + O => CH2O + C2H3 + OH', [8.430000e+13, 0.0, 5200.0]) + +# Reaction 669 +reaction('C3H6O1-2 + HO2 => CH2O + C2H3 + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 670 +reaction('C3H6O1-2 + CH3O2 => CH2O + C2H3 + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 671 +reaction('C3H6O1-2 + CH3 => CH2O + C2H3 + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 672 +reaction('C3H6O1-3 <=> C2H4 + CH2O', [6.000000e+14, 0.0, 60000.0]) + +# Reaction 673 +reaction('C3H6O1-3 + OH => CH2O + C2H3 + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 674 +reaction('C3H6O1-3 + O => CH2O + C2H3 + OH', [8.430000e+13, 0.0, 5200.0]) + +# Reaction 675 +reaction('C3H6O1-3 + H => CH2O + C2H3 + H2', [2.630000e+07, 2.0, 5000.0]) + +# Reaction 676 +reaction('C3H6O1-3 + CH3O2 => CH2O + C2H3 + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 677 +reaction('C3H6O1-3 + HO2 => CH2O + C2H3 + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 678 +reaction('C3H6O1-3 + CH3 => CH2O + C2H3 + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 679 +pdep_arrhenius('CH2(S) + C2H4 <=> CC3H6', + [(0.01, 'atm'), 1.440000e+51, -13.1, 14200.0], + [(0.1, 'atm'), 3.380000e+54, -13.6, 16500.0], + [(1.0, 'atm'), 1.350000e+54, -13.0, 18900.0], + [(10.0, 'atm'), 2.730000e+47, -10.8, 14200.0], + [(100.0, 'atm'), 2.710000e+50, -11.2, 16700.0], + options='duplicate') + +# Reaction 680 +pdep_arrhenius('CH2(S) + C2H4 <=> CC3H6', + [(0.01, 'atm'), 6.160000e+40, -10.5, 5428.1], + [(0.1, 'atm'), 6.930000e+41, -10.3, 6188.9], + [(1.0, 'atm'), 1.810000e+37, -8.55, 5521.0], + [(10.0, 'atm'), 4.260000e+37, -8.32, 4770.2], + [(100.0, 'atm'), 4.680000e+35, -7.37, 4689.1], + options='duplicate') + +# Reaction 681 +pdep_arrhenius('CH2(S) + C2H4 <=> C3H6', + [(0.01, 'atm'), 4.820000e+57, -14.3, 17100.0], + [(0.1, 'atm'), 3.840000e+59, -14.4, 18400.0], + [(1.0, 'atm'), 2.130000e+58, -13.5, 20400.0], + [(10.0, 'atm'), 8.480000e+52, -11.6, 20700.0], + [(100.0, 'atm'), 6.070000e+47, -9.85, 22100.0], + options='duplicate') + +# Reaction 682 +pdep_arrhenius('CH2(S) + C2H4 <=> C3H6', + [(0.01, 'atm'), 1.150000e+45, -11.1, 6145.2], + [(0.1, 'atm'), 1.830000e+45, -10.7, 6638.5], + [(1.0, 'atm'), 1.300000e+40, -8.77, 5863.8], + [(10.0, 'atm'), 2.270000e+32, -6.14, 4317.9], + [(100.0, 'atm'), 1.280000e+24, -3.49, 2529.9], + options='duplicate') + +# Reaction 683 +pdep_arrhenius('CH2(S) + C2H4 <=> C3H5-A + H', + [(0.01, 'atm'), 8.200000e+19, -2.06, 1150.0], + [(0.1, 'atm'), 2.270000e+21, -2.44, 2650.0], + [(1.0, 'atm'), 4.440000e+35, -6.55, 13900.0], + [(10.0, 'atm'), 1.180000e+28, -4.09, 14000.0], + [(100.0, 'atm'), 6.510000e+26, -3.58, 18900.0], + options='duplicate') + +# Reaction 684 +pdep_arrhenius('CH2(S) + C2H4 <=> C3H5-A + H', + [(0.01, 'atm'), 1.080000e+07, 1.62, -3174.6], + [(0.1, 'atm'), 1.370000e+05, 2.15, -3799.2], + [(1.0, 'atm'), 3.890000e+14, -0.42, 1237.6], + [(10.0, 'atm'), 2.450000e+10, 0.67, 750.93], + [(100.0, 'atm'), 1.810000e+02, 2.97, -746.03], + options='duplicate') + +# Reaction 685 +pdep_arrhenius('CH2(S) + C2H4 <=> C2H3 + CH3', + [(0.01, 'atm'), 1.770000e+19, -1.94, 6790.0], + [(0.1, 'atm'), 1.680000e+19, -1.8, 4310.0], + [(1.0, 'atm'), 4.160000e+24, -3.19, 9760.0], + [(10.0, 'atm'), 7.890000e+24, -3.07, 13900.0], + [(100.0, 'atm'), 7.360000e+29, -4.28, 23800.0], + options='duplicate') + +# Reaction 686 +pdep_arrhenius('CH2(S) + C2H4 <=> C2H3 + CH3', + [(0.01, 'atm'), 4.300000e+12, 0.19, -110.41], + [(0.1, 'atm'), 2.260000e+11, 0.54, 47.81], + [(1.0, 'atm'), 4.920000e+09, 1.02, 599.77], + [(10.0, 'atm'), 1.470000e+08, 1.33, 1228.4], + [(100.0, 'atm'), 8.110000e+10, 0.55, 5506.5], + options='duplicate') + +# Reaction 687 +pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', + [(0.01, 'atm'), 4.120000e+29, -4.95, 8000.0], + [(0.1, 'atm'), 4.860000e+30, -5.03, 11300.0], + [(1.0, 'atm'), 5.300000e+29, -4.57, 14400.0], + [(10.0, 'atm'), 1.320000e+30, -4.54, 19300.0], + [(100.0, 'atm'), 5.160000e+28, -4.03, 23800.0], + options='duplicate') + +# Reaction 688 +pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', + [(0.01, 'atm'), 5.730000e+15, -0.77, 1195.9], + [(0.1, 'atm'), 2.060000e+13, -0.074, 1428.7], + [(1.0, 'atm'), 4.480000e+10, 0.6, 1421.6], + [(10.0, 'atm'), 4.100000e+06, 1.71, 1056.9], + [(100.0, 'atm'), 1.370000e-01, 3.91, -353.55], + options='duplicate') + +# Reaction 689 +pdep_arrhenius('C3H6 <=> C2H3 + CH3', + [(0.01, 'atm'), 1.880000e+78, -18.7, 130000.0], + [(0.1, 'atm'), 8.730000e+76, -17.9, 132000.0], + [(1.0, 'atm'), 5.800000e+75, -17.2, 134000.0], + [(10.0, 'atm'), 8.120000e+71, -15.8, 136000.0], + [(100.0, 'atm'), 2.150000e+64, -13.4, 135000.0], + options='duplicate') + +# Reaction 690 +pdep_arrhenius('C3H6 <=> C2H3 + CH3', + [(0.01, 'atm'), 1.690000e+59, -13.6, 113290.0], + [(0.1, 'atm'), 2.000000e+60, -13.7, 114890.0], + [(1.0, 'atm'), 6.700000e+54, -11.8, 113840.0], + [(10.0, 'atm'), 1.060000e+47, -9.27, 111510.0], + [(100.0, 'atm'), 7.290000e+38, -6.7, 108740.0], + options='duplicate') + +# Reaction 691 +pdep_arrhenius('C3H6 <=> C3H5-A + H', + [(0.01, 'atm'), 9.160000e+74, -17.6, 120000.0], + [(0.1, 'atm'), 1.730000e+70, -16.0, 120000.0], + [(1.0, 'atm'), 1.080000e+71, -15.9, 124860.0], + [(10.0, 'atm'), 6.400000e+65, -14.2, 125000.0], + [(100.0, 'atm'), 8.050000e+56, -11.5, 122000.0], + options='duplicate') + +# Reaction 692 +pdep_arrhenius('C3H6 <=> C3H5-A + H', + [(0.01, 'atm'), 2.980000e+54, -12.3, 101200.0], + [(0.1, 'atm'), 1.370000e+43, -8.87, 96365.0], + [(1.0, 'atm'), 6.280000e+42, -8.51, 98004.0], + [(10.0, 'atm'), 4.730000e+35, -6.26, 95644.0], + [(100.0, 'atm'), 4.340000e+28, -4.06, 93114.0], + options='duplicate') + +# Reaction 693 +pdep_arrhenius('C3H6 <=> CC3H6', + [(0.01, 'atm'), 1.260000e+64, -15.6, 95000.0], + [(0.1, 'atm'), 3.940000e+67, -16.2, 101000.0], + [(1.0, 'atm'), 6.140000e+68, -16.2, 106000.0], + [(10.0, 'atm'), 9.700000e+66, -15.3, 109000.0], + [(100.0, 'atm'), 1.450000e+62, -13.6, 110000.0], + options='duplicate') + +# Reaction 694 +pdep_arrhenius('C3H6 <=> CC3H6', + [(0.01, 'atm'), 4.840000e+41, -9.62, 79528.0], + [(0.1, 'atm'), 8.070000e+44, -10.2, 82671.0], + [(1.0, 'atm'), 1.150000e+47, -10.6, 85502.0], + [(10.0, 'atm'), 1.330000e+39, -7.98, 83303.0], + [(100.0, 'atm'), 4.970000e+31, -5.6, 80987.0], + options='duplicate') + +# Reaction 695 +pdep_arrhenius('CC3H6 <=> C3H5-A + H', + [(0.01, 'atm'), 2.330000e+63, -14.6, 103000.0], + [(0.1, 'atm'), 7.030000e+63, -14.4, 107000.0], + [(1.0, 'atm'), 5.070000e+64, -14.3, 112000.0], + [(10.0, 'atm'), 4.920000e+61, -13.2, 115000.0], + [(100.0, 'atm'), 4.820000e+57, -11.7, 118000.0], + options='duplicate') + +# Reaction 696 +pdep_arrhenius('CC3H6 <=> C3H5-A + H', + [(0.01, 'atm'), 1.120000e+40, -8.37, 85836.0], + [(0.1, 'atm'), 1.060000e+41, -8.33, 88499.0], + [(1.0, 'atm'), 8.230000e+43, -8.88, 92907.0], + [(10.0, 'atm'), 1.270000e+39, -7.33, 93401.0], + [(100.0, 'atm'), 1.450000e+28, -4.02, 90995.0], + options='duplicate') + +# Reaction 697 +pdep_arrhenius('CC3H6 <=> C2H3 + CH3', + [(0.01, 'atm'), 8.310000e+64, -15.1, 111000.0], + [(0.1, 'atm'), 8.290000e+64, -14.7, 114000.0], + [(1.0, 'atm'), 1.000000e+70, -15.7, 122000.0], + [(10.0, 'atm'), 1.660000e+67, -14.6, 124000.0], + [(100.0, 'atm'), 7.870000e+62, -13.1, 127000.0], + options='duplicate') + +# Reaction 698 +pdep_arrhenius('CC3H6 <=> C2H3 + CH3', + [(0.01, 'atm'), 1.510000e+49, -11.0, 99748.0], + [(0.1, 'atm'), 1.050000e+45, -9.46, 99275.0], + [(1.0, 'atm'), 3.390000e+50, -10.6, 104220.0], + [(10.0, 'atm'), 1.760000e+47, -9.43, 104930.0], + [(100.0, 'atm'), 1.880000e+39, -6.93, 103980.0], + options='duplicate') + +# Reaction 699 +pdep_arrhenius('C3H5-T + H <=> C3H6', + [(0.01, 'atm'), 4.960000e+60, -15.2, 18000.0], + [(0.1, 'atm'), 3.200000e+62, -15.1, 20100.0], + [(1.0, 'atm'), 2.310000e+60, -14.0, 21900.0], + [(10.0, 'atm'), 3.690000e+54, -12.0, 22100.0], + [(100.0, 'atm'), 1.150000e+50, -10.4, 23300.0], + options='duplicate') + +# Reaction 700 +pdep_arrhenius('C3H5-T + H <=> C3H6', + [(0.01, 'atm'), 1.490000e+48, -12.0, 7203.3], + [(0.1, 'atm'), 6.760000e+46, -11.1, 7629.9], + [(1.0, 'atm'), 1.090000e+40, -8.66, 6447.8], + [(10.0, 'atm'), 2.380000e+31, -5.73, 4506.0], + [(100.0, 'atm'), 5.690000e+25, -3.83, 3250.4], + options='duplicate') + +# Reaction 701 +pdep_arrhenius('C3H5-T + H <=> C3H5-A + H', + [(0.01, 'atm'), 2.110000e+17, -1.08, 1290.0], + [(0.1, 'atm'), 9.050000e+29, -4.91, 8540.0], + [(1.0, 'atm'), 2.980000e+30, -4.79, 12000.0], + [(10.0, 'atm'), 8.220000e+28, -4.14, 15400.0], + [(100.0, 'atm'), 2.280000e+29, -4.12, 20900.0], + options='duplicate') + +# Reaction 702 +pdep_arrhenius('C3H5-T + H <=> C3H5-A + H', + [(0.01, 'atm'), 6.410000e+03, 2.61, -3778.4], + [(0.1, 'atm'), 5.190000e+14, -0.3, 1090.4], + [(1.0, 'atm'), 8.170000e+11, 0.49, 1184.6], + [(10.0, 'atm'), 2.790000e+09, 1.09, 1187.5], + [(100.0, 'atm'), 6.750000e+03, 2.7, 373.8], + options='duplicate') + +# Reaction 703 +pdep_arrhenius('C3H5-T + H <=> C2H3 + CH3', + [(0.01, 'atm'), 3.310000e+16, -0.69, 5200.0], + [(0.1, 'atm'), 9.040000e+16, -0.81, 4800.0], + [(1.0, 'atm'), 2.010000e+24, -2.86, 10900.0], + [(10.0, 'atm'), 2.750000e+26, -3.31, 15800.0], + [(100.0, 'atm'), 3.150000e+32, -4.83, 26000.0], + options='duplicate') + +# Reaction 704 +pdep_arrhenius('C3H5-T + H <=> C2H3 + CH3', + [(0.01, 'atm'), 8.040000e+13, -0.14, 1150.0], + [(0.1, 'atm'), 7.170000e+10, 0.67, 673.8], + [(1.0, 'atm'), 9.970000e+08, 1.36, 1596.4], + [(10.0, 'atm'), 7.410000e+07, 1.57, 2108.8], + [(100.0, 'atm'), 2.700000e+12, 0.32, 6791.8], + options='duplicate') + +# Reaction 705 +reaction('C3H6 <=> C3H5-S + H', [7.710000e+69, -16.09, 140000.0]) + +# Reaction 706 +reaction('C3H6 + H <=> C3H5-A + H2', [3.644000e+05, 2.455, 4361.2]) + +# Reaction 707 +reaction('C3H6 + O2 <=> C3H5-A + HO2', [5.960000e+19, -1.67, 46192.1]) + +# Reaction 708 +reaction('C3H6 + O <=> C3H5-A + OH', [5.240000e+11, 0.7, 5884.0]) + +# Reaction 709 +reaction('C3H6 + OH <=> C3H5-A + H2O', [4.460000e+06, 2.072, 1050.8]) + +# Reaction 710 +reaction('C3H6 + HO2 <=> C3H5-A + H2O2', [3.070000e-02, 4.403, 13547.2]) + +# Reaction 711 +reaction('C3H6 + CH3 <=> C3H5-A + CH4', [2.210000e+00, 3.5, 5675.0]) + +# Reaction 712 +reaction('C3H6 + CH3O <=> C3H5-A + CH3OH', [8.400000e+10, 0.0, 2600.0]) + +# Reaction 713 +reaction('C3H6 + CH3O2 <=> C3H5-A + CH3O2H', [7.680000e-02, 4.403, 13547.2]) + +# Reaction 714 +reaction('C3H6 + C2H5 <=> C3H5-A + C2H6', [1.000000e+11, 0.0, 9800.0]) + +# Reaction 715 +reaction('C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H', [7.680000e-02, 4.403, 13547.2]) + +# Reaction 716 +reaction('C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H', [7.680000e-02, 4.403, 13547.2]) + +# Reaction 717 +reaction('C3H6 + NC3H7O2 <=> C3H5-A + NC3H7O2H', [7.680000e-02, 4.403, 13547.2]) + +# Reaction 718 +reaction('C3H6 + IC3H7O2 <=> C3H5-A + IC3H7O2H', [7.680000e-02, 4.403, 13547.2]) + +# Reaction 719 +reaction('C3H6 + H <=> C3H5-T + H2', [1.498000e+02, 3.381, 8909.5]) + +# Reaction 720 +reaction('C3H6 + O <=> C3H5-T + OH', [6.030000e+10, 0.7, 7632.0]) + +# Reaction 721 +reaction('C3H6 + OH <=> C3H5-T + H2O', [1.800000e+06, 1.979, 2235.2]) + +# Reaction 722 +reaction('C3H6 + HO2 <=> C3H5-T + H2O2', [1.560000e+04, 2.82, 24427.9]) + +# Reaction 723 +reaction('C3H6 + O2 <=> C3H5-T + HO2', [1.000000e+13, 0.0, 58770.0]) + +# Reaction 724 +reaction('C3H6 + CH3 <=> C3H5-T + CH4', [8.400000e-01, 3.5, 11660.0]) + +# Reaction 725 +reaction('C3H6 + H <=> C3H5-S + H2', [5.101000e+02, 3.234, 12357.0], + options='duplicate') + +# Reaction 726 +reaction('C3H6 + H <=> C3H5-S + H2', [3.969000e+02, 3.252, 12007.0], + options='duplicate') + +# Reaction 727 +reaction('C3H6 + O2 <=> C3H5-S + HO2', [2.000000e+13, 0.0, 62270.0]) + +# Reaction 728 +reaction('C3H6 + O <=> C3H5-S + OH', [1.200000e+11, 0.7, 8959.1]) + +# Reaction 729 +reaction('C3H6 + OH <=> C3H5-S + H2O', [1.860000e+05, 2.369, 2502.0]) + +# Reaction 730 +reaction('C3H6 + HO2 <=> C3H5-S + H2O2', [9.570000e+02, 3.059, 20798.6]) + +# Reaction 731 +reaction('C3H6 + CH3 <=> C3H5-S + CH4', [1.348000e+00, 3.5, 12850.0]) + +# Reaction 732 +reaction('C3H5-S + CH2O <=> C3H6 + HCO', [1.650000e+01, 3.17, 9399.8]) + +# Reaction 733 +pdep_arrhenius('C3H6 + O <=> H + CH3CHCHO', + [(0.1, 'atm'), 1.520000e+11, 0.361, 982.0], + [(1.0, 'atm'), 1.920000e+11, 0.329, 1000.0], + [(10.0, 'atm'), 1.970000e+11, 0.33, 1080.0], + [(30.0, 'atm'), 6.700000e+11, 0.181, 1490.0], + [(100.0, 'atm'), 6.280000e+12, -0.081882, 2360.0]) + +# Reaction 734 +pdep_arrhenius('C3H6 + O <=> H + CH3COCH2', + [(0.1, 'atm'), 3.962946e+07, 1.5035212, -257.78745], + [(1.0, 'atm'), 3.033388e+07, 1.5363723, -334.21487], + [(10.0, 'atm'), 8.999500e+07, 1.4046857, 21.810535], + [(30.0, 'atm'), 3.026042e+08, 1.2594188, 438.59573], + [(100.0, 'atm'), 5.191261e+09, 0.91679835, 1420.7081]) + +# Reaction 735 +pdep_arrhenius('C3H6 + O <=> C2H4 + CH2O', + [(0.1, 'atm'), 3.239515e+10, 0.86277366, 2101.2156], + [(1.0, 'atm'), 3.710214e+10, 0.84675413, 2152.084], + [(10.0, 'atm'), 6.462150e+10, 0.77988106, 2337.2114], + [(30.0, 'atm'), 1.795810e+11, 0.65836787, 2727.9312], + [(100.0, 'atm'), 2.110000e+12, 0.36357832, 3625.1147]) + +# Reaction 736 +pdep_arrhenius('C3H6 + O <=> C2H5 + HCO', + [(0.1, 'atm'), 3.819380e+20, -2.8445151, 2200.8093], + [(1.0, 'atm'), 6.782000e+23, -3.7431204, 5041.1938], + [(10.0, 'atm'), 5.785540e+21, -3.0582581, 6688.2314], + [(30.0, 'atm'), 4.415630e+16, -1.5513902, 5382.6196], + [(100.0, 'atm'), 4.539243e+09, 0.46990082, 3390.9714]) + +# Reaction 737 +pdep_arrhenius('C3H6 + O <=> CH3 + CH2CHO', + [(0.1, 'atm'), 7.116966e+08, 1.2452729, -229.13843], + [(1.0, 'atm'), 2.797233e+09, 1.0825886, 282.59222], + [(10.0, 'atm'), 1.800330e+10, 0.86375535, 1068.9554], + [(30.0, 'atm'), 3.395213e+10, 0.79012293, 1384.2371], + [(100.0, 'atm'), 6.118106e+10, 0.72471172, 1737.2183]) + +# Reaction 738 +pdep_arrhenius('C3H6 + O <=> H2 + CH3CHCO', + [(0.1, 'atm'), 4.348290e+14, -1.3823626, 326.38251], + [(1.0, 'atm'), 5.035960e+17, -2.2524612, 2298.0547], + [(10.0, 'atm'), 1.885550e+14, -1.2406751, 986.52802], + [(30.0, 'atm'), 1.450460e+14, -1.2325199, 805.90204], + [(100.0, 'atm'), 2.921620e+11, -0.46592912, -720.82123]) + +# Reaction 739 +pdep_arrhenius('C3H6 + O <=> CO + C2H6', + [(0.1, 'atm'), 3.305590e+19, -3.0550032, 4060.7322], + [(1.0, 'atm'), 4.476480e+13, -1.2992022, 2509.7214], + [(10.0, 'atm'), 7.293110e+16, -2.0833492, 7771.0391], + [(30.0, 'atm'), 2.230670e+01, 2.136199, -3934.8716], + [(100.0, 'atm'), 2.806396e+10, -0.15197791, 8513.3477]) + +# Reaction 740 +pdep_arrhenius('C3H6 + O <=> H2 + C2H4 + CO', + [(0.1, 'atm'), 1.406050e+19, -2.7684405, 1588.2145], + [(1.0, 'atm'), 1.421880e+22, -3.5758173, 4455.772], + [(10.0, 'atm'), 4.597600e+19, -2.7595153, 6018.0806], + [(30.0, 'atm'), 5.571490e+13, -1.0280579, 4223.9531], + [(100.0, 'atm'), 1.906425e+05, 1.4148871, 1847.0398]) + +# Reaction 741 +pdep_arrhenius('C3H6 + O <=> C3H6O1-2', + [(0.1, 'atm'), 2.679274e+05, 0.54898018, -7052.6631], + [(1.0, 'atm'), 4.512720e+27, -5.6762934, 1487.4851], + [(10.0, 'atm'), 2.316570e+51, -12.235144, 14682.028], + [(30.0, 'atm'), 2.020090e+48, -11.172639, 14083.267], + [(100.0, 'atm'), 2.977520e+43, -9.6417131, 12220.968]) + +# Reaction 742 +pdep_arrhenius('C3H6 + O <=> C2H5CHO', + [(0.1, 'atm'), 4.716890e+24, -5.1135931, 76.513763], + [(1.0, 'atm'), 1.043040e+54, -13.354402, 14363.056], + [(10.0, 'atm'), 4.471400e+47, -11.098352, 13584.807], + [(30.0, 'atm'), 8.326950e+45, -10.515912, 13147.347], + [(100.0, 'atm'), 8.416660e+38, -8.3907213, 10066.773]) + +# Reaction 743 +pdep_arrhenius('C3H6 + H <=> NC3H7', + [(0.0013, 'atm'), 7.990000e+81, -23.161, 22239.0], + [(0.04, 'atm'), 4.240000e+68, -18.427, 19665.0], + [(1.0, 'atm'), 1.040000e+49, -11.5, 15359.0], + [(10.0, 'atm'), 6.200000e+41, -8.892, 14637.0], + [(100.0, 'atm'), 4.220000e+27, -4.39, 9345.8], + options='duplicate') + +# Reaction 744 +pdep_arrhenius('C3H6 + H <=> NC3H7', + [(0.0013, 'atm'), 1.850000e+26, -5.83, 3865.8], + [(0.04, 'atm'), 2.820000e+30, -6.49, 5470.8], + [(1.0, 'atm'), 3.780000e+28, -5.57, 5625.1], + [(10.0, 'atm'), 1.460000e+25, -4.28, 5247.8], + [(100.0, 'atm'), 1.000000e-10, 0.0, 0.0], + options='duplicate') + +# Reaction 745 +pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', + [(0.0013, 'atm'), 1.540000e+09, 1.35, 2542.0], + [(0.04, 'atm'), 7.880000e+10, 0.87, 3599.6], + [(1.0, 'atm'), 2.670000e+12, 0.47, 5431.1], + [(10.0, 'atm'), 9.250000e+22, -2.6, 12898.0], + [(100.0, 'atm'), 1.320000e+23, -2.42, 16500.0], + options='duplicate') + +# Reaction 746 +pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', + [(0.0013, 'atm'), 1.000000e-10, 0.0, 0.0], + [(0.04, 'atm'), 1.000000e-10, 0.0, 0.0], + [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0], + [(10.0, 'atm'), 1.240000e+05, 2.52, 3679.1], + [(100.0, 'atm'), 2.510000e+03, 2.91, 3980.9], + options='duplicate') + +# Reaction 747 +pdep_arrhenius('C3H6 + H <=> IC3H7', + [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4], + [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0], + [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0], + [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0], + [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0], + options='duplicate') + +# Reaction 748 +pdep_arrhenius('C3H6 + H <=> IC3H7', + [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0], + [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9], + [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4], + [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3], + [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0], + options='duplicate') + +# Reaction 749 +pdep_arrhenius('C2H4 + CH3 <=> NC3H7', + [(0.0013, 'atm'), 8.670000e+48, -12.54, 18206.0], + [(0.04, 'atm'), 1.060000e+49, -12.04, 20001.0], + [(1.0, 'atm'), 7.670000e+47, -11.17, 22366.0], + [(10.0, 'atm'), 1.810000e+45, -10.03, 23769.0], + [(100.0, 'atm'), 2.040000e+40, -8.25, 24214.0], + options='duplicate') + +# Reaction 750 +pdep_arrhenius('C2H4 + CH3 <=> NC3H7', + [(0.0013, 'atm'), 1.120000e+43, -11.3, 13080.0], + [(0.04, 'atm'), 7.280000e+39, -9.88, 13164.0], + [(1.0, 'atm'), 2.600000e+33, -7.46, 12416.0], + [(10.0, 'atm'), 3.850000e+27, -5.38, 11455.0], + [(100.0, 'atm'), 1.660000e+21, -3.17, 10241.0], + options='duplicate') + +# Reaction 751 +pdep_arrhenius('C3H6 + HO2 <=> C3H6O1-2 + OH', + [(0.013, 'atm'), 3.730000e+03, 2.64, 11173.0], + [(0.9869, 'atm'), 1.780000e+12, 0.11, 16137.0], + [(9.87, 'atm'), 3.900000e+17, -1.4, 20077.0], + [(98.69, 'atm'), 1.130000e+19, -1.68, 23587.0]) + +# Reaction 752 +reaction('C3H5-A + H <=> C3H4-A + H2', [1.232000e+03, 3.035, 2582.0]) + +# Reaction 753 +reaction('C3H5-A + OH <=> C3H4-A + H2O', [6.000000e+12, 0.0, 0.0]) + +# Reaction 754 +reaction('C3H5-A + CH3 <=> C3H4-A + CH4', [3.000000e+12, -0.32, -131.0]) + +# Reaction 755 +reaction('C3H5-A + C2H5 <=> C3H4-A + C2H6', [4.000000e+11, 0.0, 0.0]) + +# Reaction 756 +reaction('C3H5-A + C2H3 <=> C3H4-A + C2H4', [1.000000e+12, 0.0, 0.0]) + +# Reaction 757 +reaction('C3H4-A + C3H4-A <=> C3H5-A + C3H3', [5.000000e+14, 0.0, 64746.7]) + +# Reaction 758 +reaction('C3H5-S + H <=> C3H4-A + H2', [3.333000e+12, 0.0, 0.0]) + +# Reaction 759 +reaction('C3H5-S + CH3 <=> C3H4-A + CH4', [1.000000e+11, 0.0, 0.0]) + +# Reaction 760 +reaction('C3H5-S + H <=> C3H4-P + H2', [3.340000e+12, 0.0, 0.0]) + +# Reaction 761 +reaction('C3H5-S + CH3 <=> C3H4-P + CH4', [1.000000e+11, 0.0, 0.0]) + +# Reaction 762 +reaction('C3H5-T + H <=> C3H4-P + H2', [3.340000e+12, 0.0, 0.0]) + +# Reaction 763 +reaction('C3H5-T + CH3 <=> C3H4-P + CH4', [1.000000e+11, 0.0, 0.0]) + +# Reaction 764 +pdep_arrhenius('C3H5-A + C3H5-A <=> C3H4-A + C3H6', + [(1.0, 'atm'), 4.770000e+40, -9.3, 12470.0], + [(4.0, 'atm'), 3.970000e+32, -6.8, 9180.0], + [(10.0, 'atm'), 1.460000e+28, -5.5, 7410.0]) + +# Reaction 765 +reaction('C3H5-A + C2H5 <=> C2H4 + C3H6', [4.000000e+11, 0.0, 0.0]) + +# Reaction 766 +reaction('C3H5-A + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0]) + +# Reaction 767 +reaction('C3H5-S + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) + +# Reaction 768 +reaction('C3H5-S + O <=> C2H4 + HCO', [6.000000e+13, 0.0, 0.0]) + +# Reaction 769 +reaction('C3H5-S + OH => C2H4 + HCO + H', [5.000000e+12, 0.0, 0.0]) + +# Reaction 770 +reaction('C3H5-S + HO2 => C2H4 + HCO + OH', [2.000000e+13, 0.0, 0.0]) + +# Reaction 771 +reaction('C3H5-T + O <=> CH3 + CH2CO', [6.000000e+13, 0.0, 0.0]) + +# Reaction 772 +reaction('C3H5-T + OH => CH3 + CH2CO + H', [5.000000e+12, 0.0, 0.0]) + +# Reaction 773 +reaction('C3H5-T + HO2 => CH3 + CH2CO + OH', [2.000000e+13, 0.0, 0.0]) + +# Reaction 774 +reaction('C3H5-T + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) + +# Reaction 775 +reaction('C3H5-A + O <=> C2H3CHO + H', [6.000000e+13, 0.0, 0.0]) + +# Reaction 776 +pdep_arrhenius('C3H5-A + OH => C2H3CHO + H + H', + [(0.1, 'atm'), 5.300000e+37, -6.71, 29306.0], + [(1.0, 'atm'), 4.200000e+32, -5.16, 30126.0], + [(10.0, 'atm'), 1.600000e+20, -1.56, 26330.0]) + +# Reaction 777 +pdep_arrhenius('C3H5-A + O2 <=> C3H4-A + HO2', + [(1.0, 'atm'), 4.990000e+15, -1.4, 22428.0], + [(10.0, 'atm'), 2.180000e+21, -2.85, 30755.0]) + +# Reaction 778 +pdep_arrhenius('C3H5-A + O2 <=> CH3CO + CH2O', + [(1.0, 'atm'), 1.190000e+15, -1.01, 20128.0], + [(10.0, 'atm'), 7.140000e+15, -1.21, 21046.0]) + +# Reaction 779 +pdep_arrhenius('C3H5-A + O2 <=> C2H3CHO + OH', + [(1.0, 'atm'), 1.820000e+13, -0.41, 22859.0], + [(10.0, 'atm'), 2.470000e+13, -0.45, 23017.0]) + +# Reaction 780 +reaction('C3H5-S + O2 <=> CH3CHO + HCO', [3.100000e+31, -5.944, 5748.4]) + +# Reaction 781 +reaction('C3H5-S + O2 <=> CH3CHCHO + O', [5.380000e+18, -2.14, 5142.9]) + +# Reaction 782 +reaction('C3H5-S + O2 <=> C2H3CHO + OH', [2.700000e+19, -2.14, 5142.9]) + +# Reaction 783 +reaction('C3H5-T + O2 <=> CH3COCH2 + O', [9.860000e+25, -3.751, 11255.4]) + +# Reaction 784 +reaction('C3H5-T + O2 <=> CH3CO + CH2O', [2.550000e+20, -2.608, 1565.7]) + +# Reaction 785 +reaction('C3H5-T + O2 <=> C3H4-A + HO2', [3.590000e+10, -0.27, -413.6]) + +# Reaction 786 +pdep_arrhenius('C3H5-A + HO2 <=> C3H5O + OH', + [(0.01, 'atm'), 1.020000e+13, -0.158, -1417.0], + [(0.1, 'atm'), 4.980000e+14, -0.642, -349.1], + [(1.0, 'atm'), 7.770000e+17, -1.52, 2379.2], + [(10.0, 'atm'), 2.930000e+15, -0.684, 3615.3], + [(100.0, 'atm'), 1.640000e+04, 2.74, 1144.4]) + +# Reaction 787 +pdep_arrhenius('C3H5-A + HO2 <=> AC3H5OOH', + [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], + [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], + [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], + [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], + [(100.0, 'atm'), 1.440000e+32, -6.01, 6053.6]) + +# Reaction 788 +pdep_arrhenius('C3H5-A + HO2 <=> C2H3CHO + H2O', + [(0.01, 'atm'), 1.090000e+00, 3.01, -3421.1], + [(0.1, 'atm'), 6.350000e+01, 2.5, -2341.4], + [(1.0, 'atm'), 6.050000e+05, 1.39, 595.1], + [(10.0, 'atm'), 3.100000e+05, 1.59, 2677.6], + [(100.0, 'atm'), 5.070000e-05, 4.59, 927.5]) + +# Reaction 789 +pdep_arrhenius('AC3H5OOH <=> C2H3CHO + H2O', + [(0.01, 'atm'), 1.990000e+50, -12.7, 53531.9], + [(0.1, 'atm'), 4.720000e+47, -11.5, 54360.9], + [(1.0, 'atm'), 1.500000e+40, -8.84, 53179.2], + [(10.0, 'atm'), 2.540000e+28, -5.0, 49919.4], + [(100.0, 'atm'), 1.480000e+16, -1.12, 45949.3]) + +# Reaction 790 +pdep_arrhenius('AC3H5OOH <=> C3H5O + OH', + [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], + [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], + [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], + [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], + [(100.0, 'atm'), 1.280000e+27, -3.61, 46333.1]) + +# Reaction 791 +pdep_arrhenius('C3H5O <=> C2H3 + CH2O', + [(0.001, 'atm'), 7.260000e+06, 0.182, 17815.5], + [(0.01, 'atm'), 6.970000e+16, -2.5, 20878.7], + [(0.1, 'atm'), 6.640000e+23, -4.23, 23565.0], + [(1.0, 'atm'), 1.070000e+26, -4.56, 24622.9], + [(10.0, 'atm'), 6.500000e+29, -5.37, 26645.0], + [(100.0, 'atm'), 4.630000e+31, -5.59, 28915.3], + [(1000.0, 'atm'), 8.520000e+25, -3.61, 27863.4]) + +# Reaction 792 +pdep_arrhenius('C3H5O <=> CH2CHOCH2', + [(0.001, 'atm'), 3.170000e+20, -4.15, 12121.3], + [(0.01, 'atm'), 4.790000e+24, -5.03, 14606.1], + [(0.1, 'atm'), 1.900000e+26, -5.16, 16124.4], + [(1.0, 'atm'), 1.510000e+28, -5.4, 18165.4], + [(10.0, 'atm'), 2.420000e+28, -5.17, 19691.2], + [(100.0, 'atm'), 5.570000e+24, -3.86, 19395.2], + [(1000.0, 'atm'), 1.350000e+18, -1.73, 17386.5]) + +# Reaction 793 +pdep_arrhenius('C3H5O <=> CH2CH2CHO', + [(0.001, 'atm'), 5.250000e-49, 15.5, -15639.9], + [(0.01, 'atm'), 1.460000e-88, 27.6, -35995.0], + [(0.1, 'atm'), 4.440000e-22, 8.38, -3819.0], + [(1.0, 'atm'), 6.230000e+12, -1.44, 10829.2], + [(10.0, 'atm'), 3.480000e+42, -9.91, 25297.9], + [(100.0, 'atm'), 1.880000e+38, -8.16, 25974.5], + [(1000.0, 'atm'), 1.670000e+21, -2.74, 20337.7]) + +# Reaction 794 +pdep_arrhenius('C3H5O <=> C2H3CHO + H', + [(0.001, 'atm'), 3.000000e+15, -2.31, 14667.9], + [(0.01, 'atm'), 1.500000e+22, -3.96, 18283.0], + [(0.1, 'atm'), 1.950000e+23, -3.99, 19143.3], + [(1.0, 'atm'), 1.150000e+25, -4.24, 20311.2], + [(10.0, 'atm'), 1.760000e+28, -4.89, 22765.2], + [(100.0, 'atm'), 1.410000e+27, -4.28, 23770.6], + [(1000.0, 'atm'), 2.570000e+20, -2.06, 22040.1]) + +# Reaction 795 +pdep_arrhenius('C3H5O <=> C2H4 + HCO', + [(0.001, 'atm'), 6.620000e+16, -2.84, 13197.0], + [(0.01, 'atm'), 1.260000e+20, -3.53, 15469.2], + [(0.1, 'atm'), 2.130000e+21, -3.64, 16584.5], + [(1.0, 'atm'), 1.070000e+24, -4.16, 18985.0], + [(10.0, 'atm'), 8.420000e+25, -4.4, 22382.6], + [(100.0, 'atm'), 1.860000e+21, -2.73, 23658.8], + [(1000.0, 'atm'), 4.750000e+08, 1.14, 20922.5]) + +# Reaction 796 +pdep_arrhenius('CH2CHOCH2 <=> C2H3 + CH2O', + [(0.001, 'atm'), 3.300000e+09, -0.638, 19747.8], + [(0.01, 'atm'), 3.360000e+21, -3.9, 23945.2], + [(0.1, 'atm'), 2.910000e+29, -5.9, 27249.7], + [(1.0, 'atm'), 1.830000e+34, -6.94, 30690.4], + [(10.0, 'atm'), 9.720000e+33, -6.5, 33002.5], + [(100.0, 'atm'), 2.680000e+27, -4.26, 33305.6], + [(1000.0, 'atm'), 8.810000e+14, -0.326, 31553.1]) + +# Reaction 797 +pdep_arrhenius('CH2CHOCH2 <=> CH2CH2CHO', + [(0.001, 'atm'), 8.010000e-92, 27.8, -37321.2], + [(0.01, 'atm'), 7.780000e-11, 3.7, -2766.9], + [(0.1, 'atm'), 5.110000e+15, -2.76, 15937.6], + [(1.0, 'atm'), 4.480000e+25, -5.2, 21532.2], + [(10.0, 'atm'), 3.970000e+34, -7.41, 28116.9], + [(100.0, 'atm'), 5.620000e+22, -3.56, 25806.7], + [(1000.0, 'atm'), 2.510000e+20, -2.63, 29288.4]) + +# Reaction 798 +pdep_arrhenius('CH2CHOCH2 <=> C2H3CHO + H', + [(0.001, 'atm'), 4.930000e+24, -5.05, 20108.4], + [(0.01, 'atm'), 2.140000e+28, -5.8, 22219.4], + [(0.1, 'atm'), 1.930000e+32, -6.64, 25108.2], + [(1.0, 'atm'), 8.600000e+34, -7.11, 28209.1], + [(10.0, 'atm'), 2.170000e+34, -6.64, 30647.6], + [(100.0, 'atm'), 4.170000e+28, -4.71, 31231.9], + [(1000.0, 'atm'), 3.980000e+18, -1.62, 30129.8]) + +# Reaction 799 +pdep_arrhenius('CH2CHOCH2 <=> C2H4 + HCO', + [(0.001, 'atm'), 8.230000e+26, -5.84, 19356.9], + [(0.01, 'atm'), 1.320000e+29, -6.21, 21293.6], + [(0.1, 'atm'), 3.470000e+32, -6.96, 24197.3], + [(1.0, 'atm'), 1.440000e+36, -7.76, 28007.8], + [(10.0, 'atm'), 9.720000e+37, -8.02, 32394.6], + [(100.0, 'atm'), 2.430000e+31, -5.81, 34295.8], + [(1000.0, 'atm'), 3.730000e+14, -0.726, 32008.3]) + +# Reaction 800 +pdep_arrhenius('CH2CH2CHO <=> C2H3 + CH2O', + [(0.001, 'atm'), 6.890000e-69, 21.5, 2638.0], + [(0.01, 'atm'), 5.340000e-33, 11.1, 16749.1], + [(0.1, 'atm'), 6.110000e+26, -6.01, 44116.7], + [(1.0, 'atm'), 8.040000e+35, -8.31, 46919.7], + [(10.0, 'atm'), 5.520000e+40, -9.19, 50508.7], + [(100.0, 'atm'), 5.850000e+35, -7.18, 52038.4], + [(1000.0, 'atm'), 1.930000e+19, -1.94, 48440.0]) + +# Reaction 801 +pdep_arrhenius('CH2CH2CHO <=> C2H3CHO + H', + [(0.001, 'atm'), 1.610000e+10, -1.24, 32371.3], + [(0.01, 'atm'), 5.840000e+15, -2.61, 32878.4], + [(0.1, 'atm'), 3.640000e+23, -4.6, 34275.3], + [(1.0, 'atm'), 7.580000e+31, -6.63, 37895.4], + [(10.0, 'atm'), 2.860000e+32, -6.3, 39990.7], + [(100.0, 'atm'), 1.570000e+23, -3.14, 38011.7], + [(1000.0, 'atm'), 4.520000e+12, 0.214, 34570.5]) + +# Reaction 802 +pdep_arrhenius('CH2CH2CHO <=> C2H4 + HCO', + [(0.001, 'atm'), 2.900000e+32, -7.24, 25687.5], + [(0.01, 'atm'), 5.300000e+33, -7.28, 27100.6], + [(0.1, 'atm'), 2.000000e+35, -7.41, 29027.3], + [(1.0, 'atm'), 1.010000e+34, -6.7, 30018.1], + [(10.0, 'atm'), 9.760000e+27, -4.63, 28923.9], + [(100.0, 'atm'), 2.110000e+19, -1.85, 26239.8], + [(1000.0, 'atm'), 1.590000e+13, 0.063, 24086.3]) + +# Reaction 803 +pdep_arrhenius('C2H3 + CH2O <=> C2H3CHO + H', + [(0.001, 'atm'), 2.600000e+04, 2.26, 1510.3], + [(0.01, 'atm'), 5.130000e+04, 2.17, 1675.5], + [(0.1, 'atm'), 3.990000e+05, 1.91, 2218.3], + [(1.0, 'atm'), 1.750000e+07, 1.45, 3428.0], + [(10.0, 'atm'), 1.350000e+09, 0.933, 5173.0], + [(100.0, 'atm'), 2.240000e+11, 0.357, 8001.3], + [(1000.0, 'atm'), 6.010000e+05, 2.09, 7895.6]) + +# Reaction 804 +pdep_arrhenius('C2H3 + CH2O <=> C2H4 + HCO', + [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2], + [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9], + [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2], + [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2], + [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3], + [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7], + [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8]) + +# Reaction 805 +pdep_arrhenius('C3H5-A + CH3O2 <=> C3H5O + CH3O', + [(0.01, 'atm'), 3.330000e+12, -0.158, -1417.0], + [(0.1, 'atm'), 1.660000e+14, -0.642, -349.1], + [(1.0, 'atm'), 2.595000e+17, -1.52, 2379.2], + [(10.0, 'atm'), 9.780000e+14, -0.684, 3615.3], + [(100.0, 'atm'), 5.470000e+03, 2.74, 1144.4]) + +# Reaction 806 +pdep_arrhenius('C3H5-A + CH3O2 <=> AC4H7OOH', + [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], + [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], + [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], + [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], + [(100.0, 'atm'), 3.400000e+29, -5.28, 4539.8]) + +# Reaction 807 +pdep_arrhenius('AC4H7OOH <=> C3H5O + CH3O', + [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], + [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], + [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], + [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], + [(100.0, 'atm'), 2.560000e+27, -3.61, 46333.1]) + +# Reaction 808 +pdep_arrhenius('C3H6 + OH <=> C3H5OH + H', + [(0.0013, 'atm'), 2.670000e+13, 0.05, 10611.0], + [(0.01, 'atm'), 2.750000e+13, 0.05, 10623.0], + [(0.013, 'atm'), 2.870000e+13, 0.04, 10634.0], + [(0.025, 'atm'), 1.590000e+14, -0.16, 11125.0], + [(0.1, 'atm'), 3.100000e+14, -0.22, 11407.0], + [(0.1315, 'atm'), 3.780000e+14, -0.24, 11458.0], + [(1.0, 'atm'), 9.150000e+07, 1.42, 10087.0], + [(10.0, 'atm'), 3.660000e+05, 2.14, 10410.0], + [(100.0, 'atm'), 8.190000e+02, 2.84, 10481.0]) + +# Reaction 809 +pdep_arrhenius('C3H6 + OH <=> C2H3OH + CH3', + [(0.0013, 'atm'), 1.290000e+06, 1.65, 1233.0], + [(0.01, 'atm'), 1.820000e+04, 2.1, 1162.0], + [(0.013, 'atm'), 2.040000e+03, 2.48, 1128.0], + [(0.025, 'atm'), 2.880000e+02, 2.8, 1152.0], + [(0.1, 'atm'), 1.400000e+01, 3.21, 1208.0], + [(0.1315, 'atm'), 7.710000e+00, 3.29, 1216.0], + [(1.0, 'atm'), 1.130000e+04, 2.5, 3238.0], + [(10.0, 'atm'), 2.410000e+19, -1.74, 13107.0], + [(100.0, 'atm'), 3.300000e-01, 3.7, 3665.0]) + +# Reaction 810 +pdep_arrhenius('C3H6 + OH <=> IC3H5OH + H', + [(0.0013, 'atm'), 2.870000e+00, 2.92, 625.0], + [(0.01, 'atm'), 4.840000e-01, 2.98, 704.0], + [(0.013, 'atm'), 3.130000e-01, 3.04, 721.0], + [(0.025, 'atm'), 9.330000e-03, 3.62, 677.0], + [(0.1, 'atm'), 4.640000e-05, 4.48, 687.0], + [(0.1315, 'atm'), 2.710000e-05, 4.56, 707.0], + [(1.0, 'atm'), 7.650000e-07, 5.05, 874.0], + [(10.0, 'atm'), 2.640000e+15, -0.8, 12728.0], + [(100.0, 'atm'), 4.870000e-04, 4.32, 4020.0]) + +# Reaction 811 +pdep_arrhenius('C3H6 + OH <=> SC3H5OH + H', + [(0.0013, 'atm'), 3.470000e+06, 1.53, 4288.0], + [(0.01, 'atm'), 1.080000e+07, 1.34, 4576.0], + [(0.013, 'atm'), 9.760000e+06, 1.33, 4589.0], + [(0.025, 'atm'), 5.140000e+06, 1.36, 4594.0], + [(0.1, 'atm'), 3.130000e+05, 1.69, 4603.0], + [(0.1315, 'atm'), 1.390000e+05, 1.8, 4603.0], + [(1.0, 'atm'), 1.030000e+02, 2.83, 4530.0], + [(10.0, 'atm'), 3.400000e-02, 3.89, 4390.0], + [(100.0, 'atm'), 4.460000e-06, 5.03, 4132.0]) + +# Reaction 812 +pdep_arrhenius('C3H6 + OH <=> CH3CHO + CH3', + [(0.0013, 'atm'), 6.930000e+05, 1.49, -536.0], + [(0.01, 'atm'), 5.940000e+03, 2.01, -560.0], + [(0.013, 'atm'), 1.100000e+03, 2.22, -680.0], + [(0.025, 'atm'), 1.070000e+02, 2.5, -759.0], + [(0.1, 'atm'), 7.830000e-01, 3.1, -919.0], + [(0.1315, 'atm'), 3.070000e-01, 3.22, -946.0], + [(1.0, 'atm'), 3.160000e-04, 4.05, -1144.0], + [(10.0, 'atm'), 7.590000e-06, 4.49, -680.0], + [(100.0, 'atm'), 5.450000e-05, 4.22, 1141.0]) + +# Reaction 813 +pdep_arrhenius('C3H6 + OH <=> C3H6OH1-2', + [(0.0013, 'atm'), 2.300000e+78, -20.7, 32402.0], + [(0.01, 'atm'), 2.740000e+77, -20.0, 33874.0], + [(0.013, 'atm'), 1.070000e+76, -19.58, 32874.0], + [(0.025, 'atm'), 3.680000e+73, -18.79, 31361.0], + [(0.1, 'atm'), 1.040000e+68, -17.01, 27909.0], + [(0.1315, 'atm'), 7.230000e+66, -16.64, 27162.0], + [(1.0, 'atm'), 1.950000e+59, -14.17, 23079.0], + [(10.0, 'atm'), 7.580000e+53, -12.23, 22976.0], + [(100.0, 'atm'), 1.430000e+48, -10.23, 23772.0], + options='duplicate') + +# Reaction 814 +pdep_arrhenius('C3H6 + OH <=> C3H6OH1-2', + [(0.0013, 'atm'), 6.410000e+59, -15.84, 11594.0], + [(0.01, 'atm'), 7.280000e+59, -15.51, 12898.0], + [(0.013, 'atm'), 2.790000e+59, -15.34, 12913.0], + [(0.025, 'atm'), 2.650000e+58, -14.93, 12936.0], + [(0.1, 'atm'), 1.350000e+56, -14.04, 12945.0], + [(0.1315, 'atm'), 3.980000e+55, -13.85, 12887.0], + [(1.0, 'atm'), 1.550000e+50, -12.04, 11493.0], + [(10.0, 'atm'), 6.410000e+41, -9.35, 8921.0], + [(100.0, 'atm'), 2.300000e+32, -6.31, 6088.0], + options='duplicate') + +# Reaction 815 +pdep_arrhenius('C3H6 + OH <=> C3H6OH2-1', + [(0.0013, 'atm'), 2.140000e+59, -15.84, 11594.0], + [(0.01, 'atm'), 2.430000e+59, -15.51, 12898.0], + [(0.013, 'atm'), 9.300000e+58, -15.34, 12913.0], + [(0.025, 'atm'), 8.830000e+57, -14.93, 12936.0], + [(0.1, 'atm'), 4.500000e+55, -14.04, 12945.0], + [(0.1315, 'atm'), 1.330000e+55, -13.85, 12887.0], + [(1.0, 'atm'), 5.180000e+49, -12.04, 11493.0], + [(10.0, 'atm'), 2.140000e+41, -9.35, 8921.0], + [(100.0, 'atm'), 7.650000e+31, -6.31, 6088.0], + options='duplicate') + +# Reaction 816 +pdep_arrhenius('C3H6 + OH <=> C3H6OH2-1', + [(0.0013, 'atm'), 7.680000e+77, -20.7, 32402.0], + [(0.01, 'atm'), 9.130000e+76, -20.0, 33874.0], + [(0.013, 'atm'), 3.550000e+75, -19.58, 32874.0], + [(0.025, 'atm'), 1.230000e+73, -18.79, 31361.0], + [(0.1, 'atm'), 3.450000e+67, -17.01, 27909.0], + [(0.1315, 'atm'), 2.410000e+66, -16.64, 27162.0], + [(1.0, 'atm'), 6.500000e+58, -14.17, 23079.0], + [(10.0, 'atm'), 2.530000e+53, -12.23, 22976.0], + [(100.0, 'atm'), 4.780000e+47, -10.23, 23772.0], + options='duplicate') + +# Reaction 817 +reaction('C3H5-A + C2H2 <=> CVCCVCCJ', [1.000000e+12, 0.0, 6883.4]) + +# Reaction 818 +reaction('C3H5-A + C2H3 => C5H6 + H + H', [1.600000e+35, -14.0, 61137.7]) + +# Reaction 819 +reaction('C2H + CH3 <=> C3H4-P', [8.000000e+13, 0.0, 0.0]) + +# Reaction 820 +pdep_arrhenius('C3H4-A <=> C3H4-P', + [(1.0, 'atm'), 7.762000e+39, -7.8, 78446.0], + [(10.0, 'atm'), 4.786000e+48, -10.0, 88685.0]) + +# Reaction 821 +pdep_arrhenius('CC3H4 <=> C3H4-P', + [(0.0395, 'atm'), 2.512000e+50, -11.82, 50914.0], + [(1.0, 'atm'), 1.230000e+37, -7.51, 45551.0], + [(10.0, 'atm'), 1.660000e+37, -7.24, 48013.0]) + +# Reaction 822 +pdep_arrhenius('CC3H4 <=> C3H4-A', + [(0.0395, 'atm'), 9.772000e+43, -9.97, 56007.0], + [(1.0, 'atm'), 2.512000e+26, -4.56, 43922.0], + [(10.0, 'atm'), 5.012000e+35, -6.87, 51298.0]) + +# Reaction 823 +pdep_arrhenius('C3H4-P <=> C3H3 + H', + [(1.0, 'atm'), 6.480000e+30, -4.655, 93925.2], + [(10.0, 'atm'), 1.210000e+25, -2.787, 92376.1]) + +# Reaction 824 +pdep_arrhenius('C3H4-A <=> C3H3 + H', + [(1.0, 'atm'), 1.320000e+31, -4.749, 92079.5], + [(10.0, 'atm'), 3.650000e+25, -2.95, 90624.9]) + +# Reaction 825 +pdep_arrhenius('C3H3 + H <=> CC3H4', + [(0.0395, 'atm'), 8.913000e+112, -28.26, 83611.0], + [(1.0, 'atm'), 1.072000e+21, -2.95, 2687.0], + [(10.0, 'atm'), 3.236000e+18, -2.05, 2053.0]) + +# Reaction 826 +reaction('C3H4-P + C3H3 <=> C3H4-A + C3H3', [6.140000e+06, 1.74, 10450.0]) + +# Reaction 827 +reaction('C3H4-P + O2 <=> C3H3 + HO2', [3.000000e+13, 0.0, 42630.0]) + +# Reaction 828 +reaction('C3H4-P + O <=> C3H3 + OH', [7.650000e+08, 1.5, 8600.0]) + +# Reaction 829 +reaction('C3H4-P + H <=> C3H3 + H2', [3.572000e+04, 2.825, 4821.0]) + +# Reaction 830 +reaction('C3H4-P + OH <=> C3H3 + H2O', [4.940000e+06, 2.027, 1059.6]) + +# Reaction 831 +reaction('C3H4-P + HO2 <=> C3H3 + H2O2', [9.550000e-02, 4.17, 9632.8]) + +# Reaction 832 +reaction('C3H4-P + CH3 <=> C3H3 + CH4', [1.800000e+12, 0.0, 7700.0]) + +# Reaction 833 +reaction('C3H4-P + CH3O2 <=> C3H3 + CH3O2H', [9.550000e-02, 4.17, 9632.8]) + +# Reaction 834 +reaction('C3H4-P + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) + +# Reaction 835 +reaction('C3H4-P + C2H3 <=> C3H3 + C2H4', [1.000000e+12, 0.0, 7700.0]) + +# Reaction 836 +reaction('C3H4-P + C3H5-A <=> C3H3 + C3H6', [3.000000e+12, 0.0, 7700.0]) + +# Reaction 837 +reaction('C3H4-A + H <=> C3H3 + H2', [6.625000e+03, 3.095, 5522.0]) + +# Reaction 838 +reaction('C3H4-A + O2 <=> C3H3 + HO2', [4.000000e+13, 0.0, 41320.0]) + +# Reaction 839 +reaction('C3H4-A + OH <=> C3H3 + H2O', [1.482000e+05, 2.492, 1807.2]) + +# Reaction 840 +reaction('C3H4-A + CH3 <=> C3H3 + CH4', [1.300000e+12, 0.0, 7700.0]) + +# Reaction 841 +reaction('C3H4-A + HO2 <=> C3H3 + H2O2', [3.580000e-02, 4.17, 9632.8]) + +# Reaction 842 +reaction('C3H4-A + CH3O2 <=> C3H3 + CH3O2H', [7.161000e-02, 4.17, 9632.8]) + +# Reaction 843 +reaction('C3H4-A + C3H5-A <=> C3H3 + C3H6', [2.000000e+11, 0.0, 7700.0]) + +# Reaction 844 +pdep_arrhenius('C3H4-A + H <=> C3H4-P + H', + [(0.001, 'atm'), 8.490000e+10, 0.89, 2503.0], + [(0.039, 'atm'), 1.480000e+13, 0.26, 4103.0], + [(1.0, 'atm'), 2.480000e+15, -0.33, 6436.0], + [(10.0, 'atm'), 2.350000e+25, -3.23, 13165.0], + [(100.0, 'atm'), 1.020000e+24, -2.67, 15552.0], + options='duplicate') + +# Reaction 845 +pdep_arrhenius('C3H4-A + H <=> C3H4-P + H', + [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], + [(0.039, 'atm'), 1.000000e-10, 0.0, 0.0], + [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0], + [(10.0, 'atm'), 1.790000e+07, 1.98, 4521.0], + [(100.0, 'atm'), 4.630000e+04, 2.62, 4466.0], + options='duplicate') + +# Reaction 846 +pdep_arrhenius('C3H4-A + H <=> C3H5-A', + [(0.001, 'atm'), 2.210000e+61, -15.25, 20076.0], + [(0.039, 'atm'), 1.240000e+52, -12.02, 17839.0], + [(1.0, 'atm'), 4.670000e+51, -11.45, 21340.0], + [(10.0, 'atm'), 3.750000e+48, -10.27, 22511.0], + [(100.0, 'atm'), 4.230000e+43, -8.61, 22522.0], + options='duplicate') + +# Reaction 847 +pdep_arrhenius('C3H4-A + H <=> C3H5-A', + [(0.001, 'atm'), 2.800000e+38, -8.67, 8035.0], + [(0.039, 'atm'), 9.330000e+36, -8.19, 7462.0], + [(1.0, 'atm'), 3.320000e+30, -5.78, 6913.0], + [(10.0, 'atm'), 2.290000e+26, -4.32, 6163.0], + [(100.0, 'atm'), 4.380000e+21, -2.71, 5187.0], + options='duplicate') + +# Reaction 848 +pdep_arrhenius('C3H4-A + H <=> C3H5-S', + [(0.1, 'atm'), 1.100000e+30, -6.52, 15200.0], + [(1.0, 'atm'), 5.400000e+29, -6.09, 16300.0], + [(10.0, 'atm'), 2.600000e+31, -6.23, 18700.0], + [(100.0, 'atm'), 3.200000e+31, -5.88, 21500.0]) + +# Reaction 849 +pdep_arrhenius('C3H4-A + H <=> C3H5-T', + [(0.001, 'atm'), 6.440000e+102, -27.51, 51768.0], + [(0.039, 'atm'), 1.550000e+53, -13.1, 14472.0], + [(1.0, 'atm'), 1.900000e+53, -12.59, 16726.0], + [(10.0, 'atm'), 7.950000e+51, -11.82, 18286.0], + [(100.0, 'atm'), 4.210000e+52, -11.64, 22262.0], + options='duplicate') + +# Reaction 850 +pdep_arrhenius('C3H4-A + H <=> C3H5-T', + [(0.001, 'atm'), 1.100000e+54, -14.29, 10809.0], + [(0.039, 'atm'), 9.880000e+44, -11.21, 8212.0], + [(1.0, 'atm'), 2.810000e+40, -9.42, 7850.0], + [(10.0, 'atm'), 2.600000e+35, -7.57, 7147.0], + [(100.0, 'atm'), 9.880000e+29, -5.53, 6581.0], + options='duplicate') + +# Reaction 851 +pdep_arrhenius('C3H4-A + H <=> CH3 + C2H2', + [(0.001, 'atm'), 1.230000e+08, 1.53, 4737.0], + [(0.039, 'atm'), 2.720000e+09, 1.2, 6834.0], + [(1.0, 'atm'), 1.260000e+20, -1.83, 15003.0], + [(10.0, 'atm'), 1.680000e+16, -0.6, 14754.0], + [(100.0, 'atm'), 1.370000e+17, -0.79, 17603.0], + options='duplicate') + +# Reaction 852 +pdep_arrhenius('C3H4-A + H <=> CH3 + C2H2', + [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], + [(0.039, 'atm'), 1.000000e-10, 0.0, 0.0], + [(1.0, 'atm'), 1.230000e+04, 2.68, 6335.0], + [(10.0, 'atm'), 3.310000e+08, 1.14, 8886.0], + [(100.0, 'atm'), 1.280000e+06, 1.71, 9774.0], + options='duplicate') + +# Reaction 853 +pdep_arrhenius('C3H4-P + H <=> C3H5-T', + [(0.001, 'atm'), 8.850000e+51, -13.04, 12325.0], + [(0.039, 'atm'), 3.170000e+52, -12.69, 14226.0], + [(1.0, 'atm'), 2.870000e+53, -12.51, 16853.0], + [(10.0, 'atm'), 9.510000e+51, -11.74, 18331.0], + [(100.0, 'atm'), 4.510000e+52, -11.58, 22207.0], + options='duplicate') + +# Reaction 854 +pdep_arrhenius('C3H4-P + H <=> C3H5-T', + [(0.001, 'atm'), 1.970000e+46, -11.91, 7456.0], + [(0.039, 'atm'), 2.590000e+45, -11.23, 8046.0], + [(1.0, 'atm'), 6.930000e+39, -9.11, 7458.0], + [(10.0, 'atm'), 6.800000e+34, -7.29, 6722.0], + [(100.0, 'atm'), 5.650000e+29, -5.39, 6150.0], + options='duplicate') + +# Reaction 855 +pdep_arrhenius('C3H4-P + H <=> C3H5-S', + [(0.001, 'atm'), 1.490000e+38, -10.11, 7458.0], + [(0.039, 'atm'), 3.380000e+49, -12.75, 14072.0], + [(1.0, 'atm'), 1.370000e+51, -12.55, 15428.0], + [(10.0, 'atm'), 3.880000e+50, -11.9, 16915.0], + [(100.0, 'atm'), 2.170000e+49, -11.1, 18746.0], + options='duplicate') + +# Reaction 856 +pdep_arrhenius('C3H4-P + H <=> C3H5-S', + [(0.001, 'atm'), 1.000000e-99, 0.0, 0.0], + [(0.039, 'atm'), 2.980000e+43, -11.43, 8736.0], + [(1.0, 'atm'), 5.750000e+39, -9.51, 8772.0], + [(10.0, 'atm'), 4.330000e+40, -9.6, 9401.0], + [(100.0, 'atm'), 3.440000e+34, -7.36, 8558.0], + options='duplicate') + +# Reaction 857 +pdep_arrhenius('C3H4-P + H <=> CH3 + C2H2', + [(0.001, 'atm'), 2.440000e+10, 1.04, 3980.0], + [(0.039, 'atm'), 3.890000e+10, 0.989, 4114.0], + [(1.0, 'atm'), 3.460000e+12, 0.442, 5463.0], + [(10.0, 'atm'), 1.720000e+14, -0.01, 7134.0], + [(100.0, 'atm'), 1.900000e+15, -0.29, 8306.0]) + +# Reaction 858 +pdep_arrhenius('C3H4-P + H <=> C3H5-A', + [(0.1, 'atm'), 1.100000e+60, -14.56, 28100.0], + [(1.0, 'atm'), 4.910000e+60, -14.37, 31644.0], + [(2.0, 'atm'), 3.040000e+60, -14.19, 32642.0], + [(5.0, 'atm'), 9.020000e+59, -13.89, 33953.0], + [(10.0, 'atm'), 2.200000e+59, -13.61, 34900.0], + [(100.0, 'atm'), 1.600000e+55, -12.07, 37500.0]) + +# Reaction 859 +pdep_arrhenius('C3H5-A <=> C3H5-T', + [(0.1, 'atm'), 3.900000e+59, -15.42, 75400.0], + [(1.0, 'atm'), 7.060000e+56, -14.08, 75868.0], + [(2.0, 'atm'), 4.800000e+55, -13.59, 75949.0], + [(5.0, 'atm'), 4.860000e+53, -12.81, 75883.0], + [(10.0, 'atm'), 6.400000e+51, -12.12, 75700.0], + [(100.0, 'atm'), 2.800000e+43, -9.27, 74000.0]) + +# Reaction 860 +pdep_arrhenius('C3H5-A <=> C3H5-S', + [(0.1, 'atm'), 1.300000e+55, -14.53, 73800.0], + [(1.0, 'atm'), 5.000000e+51, -13.02, 73300.0], + [(10.0, 'atm'), 9.700000e+48, -11.73, 73700.0], + [(100.0, 'atm'), 4.860000e+44, -9.84, 73400.0]) + +# Reaction 861 +pdep_arrhenius('C2H2 + CH3 <=> C3H5-T', + [(0.1, 'atm'), 6.800000e+20, -4.16, 18000.0], + [(1.0, 'atm'), 4.990000e+22, -4.39, 18850.0], + [(2.0, 'atm'), 6.000000e+23, -4.6, 19571.0], + [(5.0, 'atm'), 7.310000e+25, -5.06, 21150.0], + [(10.0, 'atm'), 9.300000e+27, -5.55, 22900.0], + [(100.0, 'atm'), 3.800000e+36, -7.58, 31300.0]) + +# Reaction 862 +pdep_arrhenius('C3H5-T <=> C3H5-S', + [(0.1, 'atm'), 1.600000e+44, -12.16, 52200.0], + [(1.0, 'atm'), 1.500000e+48, -12.71, 53900.0], + [(10.0, 'atm'), 5.100000e+52, -13.37, 57200.0], + [(100.0, 'atm'), 5.800000e+51, -12.43, 59200.0]) + +# Reaction 863 +pdep_arrhenius('C2H2 + CH3 <=> C3H5-A', + [(0.1, 'atm'), 8.200000e+53, -13.32, 33200.0], + [(1.0, 'atm'), 2.680000e+53, -12.82, 35730.0], + [(2.0, 'atm'), 3.640000e+52, -12.46, 36127.0], + [(5.0, 'atm'), 1.040000e+51, -11.89, 36476.0], + [(10.0, 'atm'), 4.400000e+49, -11.4, 36700.0], + [(100.0, 'atm'), 3.800000e+44, -9.63, 37600.0]) + +# Reaction 864 +pdep_arrhenius('CH3 + C2H2 <=> C3H5-S', + [(0.001, 'atm'), 1.780000e+42, -10.4, 13647.0], + [(0.039, 'atm'), 1.520000e+44, -10.73, 15256.0], + [(1.0, 'atm'), 1.190000e+44, -10.19, 18728.0], + [(10.0, 'atm'), 6.020000e+43, -9.74, 20561.0], + [(100.0, 'atm'), 1.420000e+42, -8.91, 22235.0], + options='duplicate') + +# Reaction 865 +pdep_arrhenius('CH3 + C2H2 <=> C3H5-S', + [(0.001, 'atm'), 1.000000e-99, 0.0, 0.0], + [(0.039, 'atm'), 1.000000e-99, 0.0, 0.0], + [(1.0, 'atm'), 8.490000e+35, -8.43, 12356.0], + [(10.0, 'atm'), 3.040000e+32, -7.01, 12357.0], + [(100.0, 'atm'), 1.690000e+27, -5.07, 11690.0], + options='duplicate') + +# Reaction 866 +reaction('C3H4-P + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) + +# Reaction 867 +reaction('C3H4-P + O <=> C2H4 + CO', [1.000000e+13, 0.0, 2250.0]) + +# Reaction 868 +reaction('C3H4-P + O <=> C2H3 + HCO', [3.200000e+12, 0.0, 2010.0]) + +# Reaction 869 +reaction('C3H4-A + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) + +# Reaction 870 +reaction('C3H4-A + O <=> C2H2 + CH2O', [3.000000e-03, 4.61, -4243.0]) + +# Reaction 871 +reaction('C3H4-A + OH <=> CH2CCH2OH', [1.110000e+12, 0.0, -304.0]) + +# Reaction 872 +reaction('C3H4-A + OH <=> SC3H4OH', [2.220000e+12, 0.0, -304.0]) + +# Reaction 873 +reaction('SC3H4OH <=> CH2CO + CH3', [9.240000e+10, 0.87, 30460.0]) + +# Reaction 874 +reaction('C3H4-P + OH <=> PC3H4OH-2', [3.930000e+11, 0.0, 0.0]) + +# Reaction 875 +reaction('C3H4-P + OH <=> SC3H4OH', [2.360000e+12, 0.0, 0.0]) + +# Reaction 876 +reaction('PC3H4OH-2 <=> CH3CHCHO', [3.560000e+10, 0.88, 23238.0]) + +# Reaction 877 +pdep_arrhenius('CH3CHCHO <=> C2H3CHO + H', + [(0.01, 'atm'), 1.740000e+50, -11.73, 52870.0], + [(0.1, 'atm'), 1.130000e+47, -10.57, 50479.0], + [(1.0, 'atm'), 2.940000e+43, -9.29, 48810.0], + [(2.5, 'atm'), 1.160000e+42, -8.78, 48382.0], + [(5.0, 'atm'), 9.480000e+40, -8.4, 48095.0], + [(10.0, 'atm'), 7.190000e+39, -8.01, 47818.0], + [(25.0, 'atm'), 2.130000e+38, -7.49, 47438.0], + [(50.0, 'atm'), 1.420000e+37, -7.09, 47128.0]) + +# Reaction 878 +reaction('CH3CHCHO <=> CH3CHCO + H', [8.328000e+12, -0.02, 32410.0]) + +# Reaction 879 +reaction('CH3CHCHO + H2 <=> C2H5CHO + H', [2.160000e+05, 2.38, 18990.0]) + +# Reaction 880 +reaction('PC3H4OH-1 <=> PC3H4OH-2', [2.650000e+36, -8.86, 51019.0]) + +# Reaction 881 +reaction('PC3H4OH-3 <=> C3H5O', [5.480000e+45, -11.63, 44328.0]) + +# Reaction 882 +reaction('PC3H4OH-3 <=> CH2CCH2OH', [2.650000e+36, -8.86, 51019.0]) + +# Reaction 883 +reaction('PC3H4OH-1 <=> CH3CHCO + H', [5.690000e+52, -13.38, 45049.0]) + +# Reaction 884 +reaction('PC3H4OH-3 <=> C2H3CHO + H', [5.690000e+52, -13.38, 45049.0]) + +# Reaction 885 +reaction('PC3H4OH-1 + O2 <=> CH3CHCO + HO2', [5.260000e+17, -1.638, 869.0]) + +# Reaction 886 +reaction('PC3H4OH-3 + O2 <=> C2H3CHO + HO2', [5.260000e+17, -1.638, 869.0]) + +# Reaction 887 +reaction('C3H4-P + HO2 => C2H4 + CO + OH', [3.000000e+12, 0.0, 19000.0]) + +# Reaction 888 +reaction('C3H4-A + HO2 => C2H4 + CO + OH', [1.000000e+11, 0.0, 14000.0]) + +# Reaction 889 +reaction('C3H4-A + HO2 => CH2CO + CH2 + OH', [4.000000e+12, 0.0, 19000.0]) + +# Reaction 890 +reaction('C3H4-A + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) + +# Reaction 891 +reaction('C3H3 + O <=> CH2O + C2H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 892 +reaction('C3H3 + HO2 => OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) + +# Reaction 893 +reaction('C3H3 + HCO <=> C3H4-A + CO', [2.500000e+13, 0.0, 0.0]) + +# Reaction 894 +reaction('C3H3 + HCO <=> C3H4-P + CO', [2.500000e+13, 0.0, 0.0]) + +# Reaction 895 +reaction('C2H5 + C2H <=> C3H3 + CH3', [1.810000e+13, 0.0, 0.0]) + +# Reaction 896 +reaction('C3H3 + O2 <=> CH2CO + HCO', [1.700000e+05, 1.7, 1500.0]) + +# Reaction 897 +reaction('C3H3 + CH <=> C4H3-N + H', [7.000000e+13, 0.0, 0.0]) + +# Reaction 898 +pdep_arrhenius('C3H3 + HO2 <=> C3H3O + OH', + [(0.01, 'atm'), 1.020000e+13, -0.158, -1417.0], + [(0.1, 'atm'), 4.980000e+14, -0.642, -349.1], + [(1.0, 'atm'), 7.770000e+17, -1.52, 2379.2], + [(10.0, 'atm'), 2.930000e+15, -0.684, 3615.3], + [(100.0, 'atm'), 1.640000e+04, 2.74, 1144.4]) + +# Reaction 899 +pdep_arrhenius('C3H3 + HO2 <=> C3H3O2H', + [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], + [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], + [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], + [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], + [(100.0, 'atm'), 4.730000e+25, -4.13, 2923.8]) + +# Reaction 900 +pdep_arrhenius('C3H3 + HO2 <=> C2HCHO + H2O', + [(0.01, 'atm'), 1.090000e+00, 3.01, -3421.1], + [(0.1, 'atm'), 6.350000e+01, 2.5, -2341.4], + [(1.0, 'atm'), 6.050000e+05, 1.39, 595.1], + [(10.0, 'atm'), 3.100000e+05, 1.59, 2677.6], + [(100.0, 'atm'), 5.070000e-05, 4.59, 927.5]) + +# Reaction 901 +pdep_arrhenius('C3H3O2H <=> C2HCHO + H2O', + [(0.01, 'atm'), 1.990000e+50, -12.7, 53531.9], + [(0.1, 'atm'), 4.720000e+47, -11.5, 54360.9], + [(1.0, 'atm'), 1.500000e+40, -8.84, 53179.2], + [(10.0, 'atm'), 2.540000e+28, -5.0, 49919.4], + [(100.0, 'atm'), 1.480000e+16, -1.12, 45949.3]) + +# Reaction 902 +pdep_arrhenius('C2H + CH2O <=> C3H3O', + [(0.001, 'atm'), 5.925000e-04, 2.609, -4297.3], + [(0.01, 'atm'), 5.688000e+06, -0.073, -1234.1], + [(0.1, 'atm'), 5.390000e+13, -1.803, 1452.2], + [(1.0, 'atm'), 8.733000e+15, -2.074, 2510.1], + [(10.0, 'atm'), 5.305000e+19, -2.943, 4532.2], + [(100.0, 'atm'), 3.779000e+21, -3.163, 6802.5]) + +# Reaction 903 +reaction('C2HCHO <=> C2H2 + CO', [2.510000e+14, 0.0, 68000.0]) + +# Reaction 904 +reaction('C2H + HCO <=> C2HCHO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 905 +reaction('C3H3 + H <=> C3H2 + H2', [2.140000e+05, 2.52, 7453.0]) + +# Reaction 906 +pdep_arrhenius('C3H3 + H <=> C3H2(S) + H2', + [(0.0395, 'atm'), 2.951000e+09, 1.28, 13474.0], + [(1.0, 'atm'), 1.097000e+10, 1.13, 13929.0], + [(10.0, 'atm'), 3.311000e+13, 0.195, 17579.0]) + +# Reaction 907 +pdep_arrhenius('C3H3 + H <=> H2CCC(S) + H2', + [(0.0395, 'atm'), 2.692000e+09, 1.05, 5371.0], + [(1.0, 'atm'), 2.884000e+13, -0.03, 9448.0], + [(10.0, 'atm'), 1.000000e+18, -1.23, 15111.0]) + +# Reaction 908 +pdep_arrhenius('C3H3 + H <=> C3H2C + H2', + [(0.0395, 'atm'), 1.072000e+07, 1.37, 15557.0], + [(1.0, 'atm'), 1.349000e+07, 1.34, 15560.0], + [(10.0, 'atm'), 7.244000e+09, 0.606, 18356.0]) + +# Reaction 909 +reaction('C3H2C + O2 <=> C2H2 + CO2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 910 +reaction('C3H3 + OH <=> C3H2 + H2O', [2.000000e+13, 0.0, 8000.0]) + +# Reaction 911 +reaction('C3H3 + OH <=> CH2O + C2H2', [2.000000e+12, 0.0, 0.0]) + +# Reaction 912 +reaction('C3H3 + OH <=> C2H3 + HCO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 913 +reaction('C3H3 + OH <=> C2H4 + CO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 914 +reaction('C3H3 + OH <=> C3H2(S) + H2O', [1.000000e+12, 0.0, 0.0]) + +# Reaction 915 +reaction('C3H3 + OH <=> H2CCC(S) + H2O', [1.000000e+12, 0.0, 0.0]) + +# Reaction 916 +three_body_reaction('C3H2(S) + M <=> C3H2 + M', [1.000000e+13, 0.0, 0.0]) + +# Reaction 917 +reaction('C3H2(S) + H <=> H2CCC(S) + H', [1.000000e+13, 0.0, 0.0]) + +# Reaction 918 +reaction('H2CCC(S) + O2 <=> CO2 + C2H2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 919 +pdep_arrhenius('C3H3 + C3H3 <=> C6H5 + H', + [(0.03947, 'atm'), 1.046700e+54, -11.88, 28757.0], + [(1.0, 'atm'), 1.697500e+48, -9.977, 36755.0], + [(10.0, 'atm'), 3.671200e+26, -3.879, 28963.0]) + +# Reaction 920 +pdep_arrhenius('C3H3 + C3H3 <=> C6H6', + [(0.03947, 'atm'), 1.640000e+66, -15.902, 27529.0], + [(1.0, 'atm'), 3.160900e+55, -12.55, 22264.0], + [(10.0, 'atm'), 3.888800e+50, -11.01, 20320.0]) + +# Reaction 921 +pdep_arrhenius('C3H3 + C3H3 <=> FULVENE', + [(0.03947, 'atm'), 7.250000e+65, -16.015, 25035.0], + [(1.0, 'atm'), 1.379800e+66, -15.66, 28260.0], + [(10.0, 'atm'), 1.258400e+56, -12.61, 23515.0]) + +# Reaction 922 +reaction('C3H3 + C3H5-A => FULVENE + H + H', [3.260000e+29, -5.397, 3390.0]) + +# Reaction 923 +reaction('C3H3 + C3H4-A <=> C6H6 + H', [1.400000e+12, 0.0, 9990.4]) + +# Reaction 924 +reaction('CH3CHCO + OH <=> C2H5 + CO2', [1.730000e+12, 0.0, -1010.0]) + +# Reaction 925 +reaction('CH3CHCO + OH <=> SC2H4OH + CO', [2.000000e+12, 0.0, -1010.0]) + +# Reaction 926 +reaction('CH3CHCO + H <=> C2H5 + CO', [4.400000e+12, 0.0, 1459.0]) + +# Reaction 927 +reaction('CH3CHCO + O <=> CH3CHO + CO', [3.200000e+12, 0.0, -437.0]) + +# Reaction 928 +falloff_reaction('NC3H7OH (+ M) <=> C3H6 + H2O (+ M)', + kf=[3.520000e+13, 0.0, 67260.0], + kf0=[1.988000e+81, -18.59, 78190.0], + falloff=Troe(A=0.13, T3=1.0, T1=8938000000.0, T2=9330000000.0)) + +# Reaction 929 +falloff_reaction('NC3H7OH (+ M) <=> CH3 + PC2H4OH (+ M)', + kf=[8.806000e+23, -2.119, 89820.0], + kf0=[2.204000e+64, -13.39, 95330.0], + falloff=Troe(A=0.307, T3=1109.8, T1=9330000000.0, T2=9330000000.0)) + +# Reaction 930 +falloff_reaction('NC3H7OH (+ M) <=> C2H5 + CH2OH (+ M)', + kf=[1.730000e+26, -2.72, 86200.0], + kf0=[1.680000e+89, -20.36, 99400.0], + falloff=Troe(A=0.0055845, T3=358.0, T1=49300000.0, T2=2480.0)) + +# Reaction 931 +falloff_reaction('NC3H7OH (+ M) <=> NC3H7 + OH (+ M)', + kf=[5.257000e+20, -1.339, 94630.0], + kf0=[8.920000e+57, -11.78, 99410.0], + falloff=Troe(A=0.355, T3=941.95, T1=9920000000.0, T2=9920000000.0)) + +# Reaction 932 +reaction('NC3H7OH <=> C3H6OH1-3 + H', [1.837000e+17, -0.356, 101200.0]) + +# Reaction 933 +reaction('NC3H7OH <=> C3H6OH1-2 + H', [3.520000e+18, -0.728, 100400.0]) + +# Reaction 934 +reaction('NC3H7OH <=> C3H6OH1-1 + H', [1.778000e+16, -0.173, 95310.0]) + +# Reaction 935 +reaction('NC3H7OH <=> NC3H7O + H', [7.029000e+14, 0.074, 104900.0]) + +# Reaction 936 +reaction('NC3H7OH + O2 <=> C3H6OH1-1 + HO2', [2.000000e+13, 0.0, 49460.0]) + +# Reaction 937 +reaction('NC3H7OH + H <=> C3H6OH1-1 + H2', [1.790000e+05, 2.53, 3420.0]) + +# Reaction 938 +reaction('NC3H7OH + OH <=> C3H6OH1-1 + H2O', [5.560000e+10, 0.5, -380.0]) + +# Reaction 939 +reaction('NC3H7OH + O <=> C3H6OH1-1 + OH', [1.450000e+05, 2.47, 876.0]) + +# Reaction 940 +reaction('NC3H7OH + HO2 <=> C3H6OH1-1 + H2O2', [6.000000e+12, 0.0, 16000.0]) + +# Reaction 941 +reaction('NC3H7OH + CH3O2 <=> C3H6OH1-1 + CH3O2H', [6.000000e+12, 0.0, 16000.0]) + +# Reaction 942 +reaction('NC3H7OH + CH3 <=> C3H6OH1-1 + CH4', [1.993000e+01, 3.37, 7634.0]) + +# Reaction 943 +reaction('NC3H7OH + C2H5 <=> C3H6OH1-1 + C2H6', [2.000000e+11, 0.0, 11000.0]) + +# Reaction 944 +reaction('NC3H7OH + HCO <=> C3H6OH1-1 + CH2O', [1.000000e+07, 1.9, 17000.0]) + +# Reaction 945 +reaction('NC3H7OH + CH2OH <=> C3H6OH1-1 + CH3OH', [6.000000e+01, 2.95, 12000.0]) + +# Reaction 946 +reaction('NC3H7OH + CH3O <=> C3H6OH1-1 + CH3OH', [1.500000e+11, 0.0, 4500.0]) + +# Reaction 947 +reaction('NC3H7OH + O2 <=> C3H6OH1-2 + HO2', [2.440000e+12, 0.22, 49760.0]) + +# Reaction 948 +reaction('NC3H7OH + H <=> C3H6OH1-2 + H2', [1.113000e+05, 2.4, 2010.0]) + +# Reaction 949 +reaction('NC3H7OH + OH <=> C3H6OH1-2 + H2O', [5.588000e+07, 1.61, 1176.0]) + +# Reaction 950 +reaction('NC3H7OH + O <=> C3H6OH1-2 + OH', [1.440000e+05, 2.61, 3029.0]) + +# Reaction 951 +reaction('NC3H7OH + HO2 <=> C3H6OH1-2 + H2O2', [2.300000e-03, 3.37, 466.0]) + +# Reaction 952 +reaction('NC3H7OH + CH3O2 <=> C3H6OH1-2 + CH3O2H', [1.560000e+03, 2.81, 14280.0]) + +# Reaction 953 +reaction('NC3H7OH + CH3 <=> C3H6OH1-2 + CH4', [8.020000e+00, 3.23, 6461.0]) + +# Reaction 954 +reaction('NC3H7OH + C2H5 <=> C3H6OH1-2 + C2H6', [7.660000e+00, 3.11, 12210.0]) + +# Reaction 955 +reaction('NC3H7OH + HCO <=> C3H6OH1-2 + CH2O', [5.160000e+05, 2.25, 16760.0]) + +# Reaction 956 +reaction('NC3H7OH + CH2OH <=> C3H6OH1-2 + CH3OH', [1.530000e+01, 3.11, 12210.0]) + +# Reaction 957 +reaction('NC3H7OH + CH3O <=> C3H6OH1-2 + CH3OH', [3.020000e+00, 0.18, 4703.0]) + +# Reaction 958 +reaction('NC3H7OH + H <=> C3H6OH1-3 + H2', [6.660000e+05, 2.54, 6756.0]) + +# Reaction 959 +reaction('NC3H7OH + OH <=> C3H6OH1-3 + H2O', [5.280000e+09, 0.97, 1586.0]) + +# Reaction 960 +reaction('NC3H7OH + O <=> C3H6OH1-3 + OH', [9.810000e+05, 2.43, 4750.0]) + +# Reaction 961 +reaction('NC3H7OH + HO2 <=> C3H6OH1-3 + H2O2', [2.380000e+04, 2.55, 16490.0]) + +# Reaction 962 +reaction('NC3H7OH + CH3O2 <=> C3H6OH1-3 + CH3O2H', [2.380000e+04, 2.55, 16490.0]) + +# Reaction 963 +reaction('NC3H7OH + CH3 <=> C3H6OH1-3 + CH4', [4.530000e-01, 3.65, 7154.0]) + +# Reaction 964 +reaction('NC3H7OH + C2H5 <=> C3H6OH1-3 + C2H6', [4.620000e-01, 3.65, 9142.0]) + +# Reaction 965 +reaction('NC3H7OH + HCO <=> C3H6OH1-3 + CH2O', [1.020000e+05, 2.5, 18440.0]) + +# Reaction 966 +reaction('NC3H7OH + CH2OH <=> C3H6OH1-3 + CH3OH', [1.010000e+02, 2.95, 13970.0]) + +# Reaction 967 +reaction('NC3H7OH + CH3O <=> C3H6OH1-3 + CH3OH', [2.170000e+11, 0.0, 6458.0]) + +# Reaction 968 +reaction('NC3H7OH + O2 <=> NC3H7O + HO2', [1.000000e+13, 0.0, 48200.0]) + +# Reaction 969 +reaction('NC3H7OH + H <=> NC3H7O + H2', [5.360000e+04, 2.53, 4405.0]) + +# Reaction 970 +reaction('NC3H7OH + OH <=> NC3H7O + H2O', [1.500000e+10, 0.8, 2534.0]) + +# Reaction 971 +reaction('NC3H7OH + O <=> NC3H7O + OH', [1.580000e+07, 2.0, 4448.0]) + +# Reaction 972 +reaction('NC3H7OH + HO2 <=> NC3H7O + H2O2', [2.500000e+12, 0.0, 24000.0]) + +# Reaction 973 +reaction('NC3H7OH + CH3O2 <=> NC3H7O + CH3O2H', [2.500000e+12, 0.0, 24000.0]) + +# Reaction 974 +reaction('NC3H7OH + CH3 <=> NC3H7O + CH4', [2.040000e+00, 3.57, 7721.0]) + +# Reaction 975 +reaction('NC3H7OH + C2H5 <=> NC3H7O + C2H6', [1.000000e+11, 0.0, 9200.0]) + +# Reaction 976 +reaction('NC3H7OH + HCO <=> NC3H7O + CH2O', [3.400000e+04, 2.5, 13500.0]) + +# Reaction 977 +reaction('NC3H7OH + CH2OH <=> NC3H7O + CH3OH', [1.200000e+02, 2.76, 10800.0]) + +# Reaction 978 +reaction('NC3H7OH + CH3O <=> NC3H7O + CH3OH', [2.300000e+10, 0.0, 2900.0]) + +# Reaction 979 +reaction('C3H6OH1-3 <=> NC3H7O', [1.000000e+11, 0.0, 20600.0]) + +# Reaction 980 +reaction('C3H6OH1-3 <=> C2H4 + CH2OH', [1.541000e+11, 0.833, 28660.0]) + +# Reaction 981 +reaction('C3H6OH1-3 <=> C3H5OH + H', [3.000000e+13, 0.0, 36000.0]) + +# Reaction 982 +reaction('H + C3H5OH <=> C3H6OH1-2', [4.240000e+11, 0.51, 1230.0]) + +# Reaction 983 +reaction('H + SC3H5OH <=> C3H6OH1-2', [2.500000e+11, 0.51, 2620.0]) + +# Reaction 984 +reaction('C2H5CHO + H <=> C3H6OH1-2', [8.000000e+12, 0.0, 9500.0]) + +# Reaction 985 +reaction('C3H6OH1-1 <=> C2H3OH + CH3', [5.011000e+10, 1.038, 30450.0]) + +# Reaction 986 +reaction('C3H6OH1-1 <=> C2H5CHO + H', [7.035000e+09, 0.993, 32590.0]) + +# Reaction 987 +reaction('C2H5 + CH2O <=> NC3H7O', [1.000000e+11, 0.0, 3496.0]) + +# Reaction 988 +reaction('C2H5CHO + H <=> NC3H7O', [4.000000e+12, 0.0, 6260.0]) + +# Reaction 989 +pdep_arrhenius('O2 + C3H6OH1-1 <=> HO2 + C2H5CHO', + [(0.001, 'atm'), 5.260000e+17, -1.637, 838.0], + [(0.01, 'atm'), 5.260000e+17, -1.637, 838.0], + [(0.1, 'atm'), 5.260000e+17, -1.637, 838.0], + [(1.0, 'atm'), 5.280000e+17, -1.638, 839.0], + [(10.0, 'atm'), 1.540000e+18, -1.771, 1120.0], + [(100.0, 'atm'), 3.780000e+20, -2.429, 3090.0]) + +# Reaction 990 +reaction('O2 + C3H6OH1-2 <=> CH3CHO + CH2O + OH', [1.500000e+12, 0.0, 5000.0]) + +# Reaction 991 +reaction('O2 + C3H6OH1-3 <=> HO2 + C3H5OH', [1.500000e+12, 0.0, 5000.0]) + +# Reaction 992 +reaction('O2 + NC3H7O <=> HO2 + C2H5CHO', [1.500000e+12, 0.0, 838.0]) + +# Reaction 993 +reaction('C3H6OH1-2 + O2 <=> C2H5CHO + HO2', [1.500000e+12, 0.0, 5000.0]) + +# Reaction 994 +reaction('C3H6OH1-2 + O2 <=> HOC3H6O2', [1.200000e+11, 0.0, -1100.0]) + +# Reaction 995 +reaction('HOC3H6O2 => CH3CHO + CH2O + OH', [1.250000e+10, 0.0, 18900.0]) + +# Reaction 996 +reaction('CH2CCH2OH + H <=> C3H5OH', [1.000000e+14, 0.0, 0.0]) + +# Reaction 997 +reaction('C3H5OH + H <=> CH2CCH2OH + H2', [3.900000e+05, 2.5, 5821.0]) + +# Reaction 998 +reaction('C3H5OH + O2 <=> CH2CCH2OH + HO2', [4.000000e+13, 0.0, 60690.0]) + +# Reaction 999 +reaction('C3H5OH + OH <=> CH2CCH2OH + H2O', [5.060000e+12, 0.0, 5960.0]) + +# Reaction 1000 +reaction('C3H5OH + CH3 <=> CH2CCH2OH + CH4', [2.400000e+11, 0.0, 8030.0]) + +# Reaction 1001 +reaction('CH2CCH2OH + H2O2 <=> C3H5OH + HO2', [3.010000e+09, 0.0, 2583.0]) + +# Reaction 1002 +reaction('CH2CCH2OH <=> C2H2 + CH2OH', [2.163000e+40, -8.31, 45110.0]) + +# Reaction 1003 +reaction('CH2CCH2OH <=> CH2O + C2H3', [9.240000e+10, 0.87, 30460.0]) + +# Reaction 1004 +reaction('CH2CCH2OH <=> C2H3CHO + H', [1.110000e+11, 0.48, 36770.0]) + +# Reaction 1005 +reaction('CH2CCH2OH <=> HCO + C2H4', [9.240000e+10, 0.87, 30460.0]) + +# Reaction 1006 +reaction('CH2CCH2OH + O2 => CH2OH + CO + CH2O', [4.335000e+12, 0.0, 0.0]) + +# Reaction 1007 +reaction('C3H5O + O2 <=> C2H3CHO + HO2', [1.000000e+12, 0.0, 6000.0]) + +# Reaction 1008 +reaction('SC3H5OH <=> C2H5CHO', [8.590000e+11, 0.318, 55900.0]) + +# Reaction 1009 +reaction('SC3H5OH + O2 => C2H3CHO + H + HO2', [3.000000e+13, 0.0, 39100.0]) + +# Reaction 1010 +reaction('SC3H5OH + OH => C2H3CHO + H + H2O', [3.100000e+06, 2.0, -298.0]) + +# Reaction 1011 +reaction('SC3H5OH + H => C2H3CHO + H + H2', [1.730000e+05, 2.5, 2492.0]) + +# Reaction 1012 +reaction('SC3H5OH + O => C2H3CHO + H + OH', [1.750000e+12, 0.7, 5884.0]) + +# Reaction 1013 +reaction('SC3H5OH + HO2 => C2H3CHO + H + H2O2', [9.600000e+03, 2.6, 13900.0]) + +# Reaction 1014 +reaction('SC3H5OH + CH3 => C2H3CHO + H + CH4', [2.210000e+00, 3.5, 5675.0]) + +# Reaction 1015 +reaction('SC3H5OH + CH3O2 => C2H3CHO + H + CH3O2H', [9.600000e+03, 2.6, 13900.0]) + +# Reaction 1016 +reaction('SC3H5OH + CH3O => C2H3CHO + H + CH3OH', [8.300000e+10, 0.0, 2600.0]) + +# Reaction 1017 +reaction('SC3H5OH + HO2 <=> C2H5CHO + HO2', [1.490000e+05, 1.67, 6810.0]) + +# Reaction 1018 +reaction('SC3H5OH + HOCHO <=> C2H5CHO + HOCHO', [2.810000e-02, 3.286, -4509.0]) + +# Reaction 1019 +falloff_reaction('IC3H7OH (+ M) <=> C3H6 + H2O (+ M)', + kf=[5.000000e+13, 0.0, 68000.0], + kf0=[4.820600e+94, -22.464, 83530.0], + falloff=Troe(A=0.00028246, T3=361.97, T1=12873.0, T2=4491.0)) + +# Reaction 1020 +falloff_reaction('IC3H7OH (+ M) <=> CH3 + SC2H4OH (+ M)', + kf=[1.345000e+24, -2.274, 86960.0], + kf0=[2.852000e+69, -14.89, 94650.0], + falloff=Troe(A=0.336, T3=774.5, T1=9684000000.0, T2=8214000000.0)) + +# Reaction 1021 +falloff_reaction('IC3H7OH (+ M) <=> IC3H7 + OH (+ M)', + kf=[6.430000e+22, -1.87, 96320.0], + kf0=[1.900000e+78, -17.5, 108000.0], + falloff=Troe(A=8.6766e-05, T3=293.41, T1=19749.0, T2=1674.6)) + +# Reaction 1022 +reaction('H + TC3H6OH <=> IC3H7OH', [4.000000e+13, 0.0, 0.0]) + +# Reaction 1023 +reaction('H + C3H6OH2-1 <=> IC3H7OH', [4.000000e+13, 0.0, 0.0]) + +# Reaction 1024 +reaction('H + IC3H7O <=> IC3H7OH', [1.000000e+14, 0.0, 0.0]) + +# Reaction 1025 +reaction('IC3H7OH + O2 <=> C3H6OH2-1 + HO2', [4.200000e+13, 0.0, 52000.0]) + +# Reaction 1026 +reaction('IC3H7OH + O2 <=> TC3H6OH + HO2', [7.000000e+12, 0.0, 43700.0]) + +# Reaction 1027 +reaction('IC3H7OH + OH <=> C3H6OH2-1 + H2O', [1.054000e+10, 0.97, 1586.0]) + +# Reaction 1028 +reaction('IC3H7OH + OH <=> TC3H6OH + H2O', [1.805000e+03, 2.89, -2611.0]) + +# Reaction 1029 +reaction('IC3H7OH + OH <=> IC3H7O + H2O', [5.880000e+02, 2.82, -585.0]) + +# Reaction 1030 +reaction('IC3H7OH + H <=> C3H6OH2-1 + H2', [1.444000e+07, 2.0, 6526.0]) + +# Reaction 1031 +reaction('IC3H7OH + H <=> TC3H6OH + H2', [3.610000e+06, 2.0, 2663.0]) + +# Reaction 1032 +reaction('IC3H7OH + H <=> IC3H7O + H2', [9.450000e+02, 3.14, 8700.0]) + +# Reaction 1033 +reaction('IC3H7OH + O <=> C3H6OH2-1 + OH', [1.960000e+06, 2.43, 4750.0]) + +# Reaction 1034 +reaction('IC3H7OH + O <=> TC3H6OH + OH', [5.130000e+11, 0.21, 4890.0]) + +# Reaction 1035 +reaction('IC3H7OH + CH3 <=> C3H6OH2-1 + CH4', [9.040000e-01, 3.65, 7154.0]) + +# Reaction 1036 +reaction('IC3H7OH + CH3 <=> TC3H6OH + CH4', [9.560000e-04, 4.97, 5710.0]) + +# Reaction 1037 +reaction('IC3H7OH + CH3 <=> IC3H7O + CH4', [1.020000e+00, 3.57, 8220.0]) + +# Reaction 1038 +reaction('IC3H7OH + CH3O <=> C3H6OH2-1 + CH3OH', [3.000000e+11, 0.0, 7000.0]) + +# Reaction 1039 +reaction('IC3H7OH + CH3O <=> TC3H6OH + CH3OH', [4.340000e+11, 0.0, 6460.0]) + +# Reaction 1040 +reaction('IC3H7OH + HO2 <=> C3H6OH2-1 + H2O2', [1.130000e-02, 4.52, 13850.0]) + +# Reaction 1041 +reaction('IC3H7OH + HO2 <=> TC3H6OH + H2O2', [1.250000e-05, 5.26, 7468.0]) + +# Reaction 1042 +reaction('IC3H7OH + HO2 <=> IC3H7O + H2O2', [6.470000e-07, 5.3, 10500.0]) + +# Reaction 1043 +reaction('IC3H7OH + CH3O2 <=> C3H6OH2-1 + CH3O2H', [1.680000e+13, 0.0, 20440.0]) + +# Reaction 1044 +reaction('IC3H7OH + CH3O2 <=> TC3H6OH + CH3O2H', [2.800000e+12, 0.0, 14860.0]) + +# Reaction 1045 +reaction('C3H6OH2-1 <=> C2H3OH + CH3', [2.689000e+09, 1.319, 29480.0]) + +# Reaction 1046 +reaction('CH3COCH3 + H <=> C3H6OH2-1', [8.000000e+12, 0.0, 9500.0]) + +# Reaction 1047 +reaction('IC3H5OH + H <=> C3H6OH2-1', [6.250000e+11, 0.51, 4020.0]) + +# Reaction 1048 +reaction('TC3H6OH <=> CH3COCH3 + H', [8.981000e+11, 0.271, 32990.0]) + +# Reaction 1049 +reaction('TC3H6OH <=> IC3H5OH + H', [4.211000e+10, 1.005, 40900.0]) + +# Reaction 1050 +reaction('C3H5-T + OH <=> IC3H5OH', [5.000000e+13, 0.0, 0.0]) + +# Reaction 1051 +reaction('CH3 + CH3CHO <=> IC3H7O', [1.000000e+11, 0.0, 9256.0]) + +# Reaction 1052 +reaction('CH3COCH3 + H <=> IC3H7O', [2.000000e+12, 0.0, 7270.0]) + +# Reaction 1053 +reaction('C3H6OH2-1 + O2 <=> HO2 + IC3H5OH', [1.500000e+13, 0.0, 5000.0]) + +# Reaction 1054 +reaction('TC3H6OH + O2 <=> CH3COCH3 + HO2', [2.230000e+13, 0.0, 0.0]) + +# Reaction 1055 +reaction('C3H6OH2-1 + O2 <=> CH3COCH3 + HO2', [1.500000e+12, 0.0, 5000.0]) + +# Reaction 1056 +reaction('IC3H7O + O2 <=> CH3COCH3 + HO2', [9.090000e+09, 0.0, 390.0]) + +# Reaction 1057 +reaction('C3H6OH2-1 + O2 <=> HOC3H6O2', [1.200000e+11, 0.0, -1100.0]) + +# Reaction 1058 +pdep_arrhenius('CH3COCH3 <=> CH3CO + CH3', + [(0.01, 'atm'), 2.050000e+58, -12.796, 100030.1], + [(0.1, 'atm'), 3.300000e+51, -10.574, 98221.2], + [(1.0, 'atm'), 1.310000e+42, -7.657, 94660.6], + [(10.0, 'atm'), 2.160000e+33, -4.989, 90916.5], + [(100.0, 'atm'), 9.400000e+28, -3.669, 89022.8]) + +# Reaction 1059 +reaction('CH3COCH2 + H <=> CH3COCH3', [1.000000e+13, 0.0, 0.0]) + +# Reaction 1060 +reaction('CH3COCH3 + OH <=> CH3COCH2 + H2O', [1.250000e+05, 2.483, 445.0]) + +# Reaction 1061 +reaction('CH3COCH3 + H <=> CH3COCH2 + H2', [9.800000e+05, 2.43, 5160.0]) + +# Reaction 1062 +reaction('CH3COCH3 + O <=> CH3COCH2 + OH', [5.130000e+11, 0.211, 4890.0]) + +# Reaction 1063 +reaction('CH3COCH3 + CH3 <=> CH3COCH2 + CH4', [3.960000e+11, 0.0, 9784.0]) + +# Reaction 1064 +reaction('CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH', [4.340000e+11, 0.0, 6460.0]) + +# Reaction 1065 +reaction('CH3COCH3 + O2 <=> CH3COCH2 + HO2', [6.030000e+13, 0.0, 48500.0]) + +# Reaction 1066 +reaction('CH3COCH3 + HO2 <=> CH3COCH2 + H2O2', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1067 +reaction('CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1068 +reaction('CH3COCH3 + CH3COCH2O2 <=> CH3COCH2 + C3KET21', [1.000000e+11, 0.0, 5000.0]) + +# Reaction 1069 +reaction('CH2CO + CH3 <=> CH3COCH2', [1.760000e+04, 2.48, 6130.0]) + +# Reaction 1070 +reaction('CH3COCH2 + HO2 <=> CH3COCH2O + OH', [2.410000e+13, 0.0, 0.0]) + +# Reaction 1071 +reaction('CH3COCH2 + CH3O2 <=> CH3COCH2O + CH3O', [1.205000e+13, 0.0, 0.0]) + +# Reaction 1072 +reaction('CH3COCH2O <=> CH3CO + CH2O', [5.872000e+20, -2.4218, 10535.8]) + +# Reaction 1073 +reaction('CH3COCH2 + O2 <=> CH3COCH2O2', [1.200000e+11, 0.0, -1100.0]) + +# Reaction 1074 +reaction('CH2O + CH3COCH2O2 <=> HCO + C3KET21', [1.288000e+11, 0.0, 9000.0]) + +# Reaction 1075 +reaction('HO2 + CH3COCH2O2 <=> C3KET21 + O2', [1.000000e+12, 0.0, 0.0]) + +# Reaction 1076 +reaction('C2H3 + HCO <=> C2H3CHO', [1.810000e+13, 0.0, 0.0]) + +# Reaction 1077 +reaction('C2H3CHO + H <=> C2H3CO + H2', [1.340000e+13, 0.0, 3300.0]) + +# Reaction 1078 +reaction('C2H3CHO + O <=> C2H3CO + OH', [5.940000e+12, 0.0, 1868.0]) + +# Reaction 1079 +reaction('C2H3CHO + OH <=> C2H3CO + H2O', [9.240000e+06, 1.5, -962.0]) + +# Reaction 1080 +reaction('C2H3CHO + O2 <=> C2H3CO + HO2', [1.005000e+13, 0.0, 40700.0]) + +# Reaction 1081 +reaction('C2H3CHO + HO2 <=> C2H3CO + H2O2', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 1082 +reaction('C2H3CHO + CH3 <=> C2H3CO + CH4', [2.608000e+06, 1.78, 5911.0]) + +# Reaction 1083 +reaction('C2H3CHO + C2H3 <=> C2H3CO + C2H4', [1.740000e+12, 0.0, 8440.0]) + +# Reaction 1084 +reaction('C2H3CHO + CH3O <=> C2H3CO + CH3OH', [1.000000e+12, 0.0, 3300.0]) + +# Reaction 1085 +reaction('C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 1086 +reaction('C2H3 + CO <=> C2H3CO', [1.510000e+11, 0.0, 4810.0]) + +# Reaction 1087 +reaction('C2H5 + HCO <=> C2H5CHO', [1.810000e+13, 0.0, 0.0]) + +# Reaction 1088 +reaction('C2H5CHO + H <=> C2H5CO + H2', [4.000000e+13, 0.0, 4200.0]) + +# Reaction 1089 +reaction('C2H5CHO + O <=> C2H5CO + OH', [5.000000e+12, 0.0, 1790.0]) + +# Reaction 1090 +reaction('C2H5CHO + OH <=> C2H5CO + H2O', [2.690000e+10, 0.76, -340.0]) + +# Reaction 1091 +reaction('C2H5CHO + CH3 <=> C2H5CO + CH4', [2.608000e+06, 1.78, 5911.0]) + +# Reaction 1092 +reaction('C2H5CHO + HO2 <=> C2H5CO + H2O2', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1093 +reaction('C2H5CHO + CH3O <=> C2H5CO + CH3OH', [1.000000e+12, 0.0, 3300.0]) + +# Reaction 1094 +reaction('C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 1095 +reaction('C2H5CHO + C2H5 <=> C2H5CO + C2H6', [1.000000e+12, 0.0, 8000.0]) + +# Reaction 1096 +reaction('C2H5CHO + C2H5O <=> C2H5CO + C2H5OH', [6.026000e+11, 0.0, 3300.0]) + +# Reaction 1097 +reaction('C2H5CHO + C2H5O2 <=> C2H5CO + C2H5O2H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 1098 +reaction('C2H5CHO + O2 <=> C2H5CO + HO2', [1.005000e+13, 0.0, 40700.0]) + +# Reaction 1099 +reaction('C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 1100 +reaction('C2H5CHO + C2H3 <=> C2H5CO + C2H4', [1.700000e+12, 0.0, 8440.0]) + +# Reaction 1101 +reaction('C2H5CHO + NC3H7 <=> C2H5CO + C3H8', [1.700000e+12, 0.0, 8440.0]) + +# Reaction 1102 +reaction('C2H5CHO + IC3H7 <=> C2H5CO + C3H8', [1.700000e+12, 0.0, 8440.0]) + +# Reaction 1103 +reaction('C2H5CHO + C3H5-A <=> C2H5CO + C3H6', [1.700000e+12, 0.0, 8440.0]) + +# Reaction 1104 +reaction('C2H5 + CO <=> C2H5CO', [1.510000e+11, 0.0, 4810.0]) + +# Reaction 1105 +falloff_reaction('C4H10 (+ M) <=> C2H5 + C2H5 (+ M)', + kf=[1.355000e+37, -6.036, 92929.0], + kf0=[4.720000e+18, 0.0, 49578.0], + falloff=Troe(A=0.07998, T3=1e-20, T1=32430.0, T2=4858.0)) + +# Reaction 1106 +falloff_reaction('C4H10 (+ M) <=> NC3H7 + CH3 (+ M)', + kf=[6.600000e+52, -10.626, 100330.0], + kf0=[5.340000e+17, 0.0, 42959.0], + falloff=Troe(A=0.09502, T3=1e-20, T1=5348.0, T2=4326.0)) + +# Reaction 1107 +pdep_arrhenius('C4H10 <=> PC4H9 + H', + [(0.01, 'atm'), 4.450000e+90, -21.91, 140564.0], + [(0.1, 'atm'), 4.630000e+76, -17.64, 134669.0], + [(1.0, 'atm'), 4.940000e+58, -12.32, 125435.0], + [(10.0, 'atm'), 4.800000e+40, -7.06, 115302.0], + [(100.0, 'atm'), 1.490000e+27, -3.15, 107323.0]) + +# Reaction 1108 +pdep_arrhenius('C4H10 <=> SC4H9 + H', + [(0.01, 'atm'), 3.100000e+88, -21.24, 136355.0], + [(0.1, 'atm'), 4.340000e+73, -16.76, 129590.0], + [(1.0, 'atm'), 7.390000e+55, -11.52, 120199.0], + [(10.0, 'atm'), 8.520000e+38, -6.58, 110556.0], + [(100.0, 'atm'), 5.400000e+26, -3.05, 103313.0]) + +# Reaction 1109 +reaction('C4H10 + H <=> PC4H9 + H2', [3.490000e+05, 2.69, 6450.0]) + +# Reaction 1110 +reaction('C4H10 + O2 <=> PC4H9 + HO2', [6.000000e+13, 0.0, 52340.0]) + +# Reaction 1111 +reaction('C4H10 + O <=> PC4H9 + OH', [1.130000e+14, 0.0, 7850.0]) + +# Reaction 1112 +reaction('C4H10 + OH <=> PC4H9 + H2O', [1.054000e+10, 0.97, 1586.0]) + +# Reaction 1113 +reaction('C4H10 + HO2 <=> PC4H9 + H2O2', [4.080000e+01, 3.59, 17160.0]) + +# Reaction 1114 +reaction('C4H10 + CH3 <=> PC4H9 + CH4', [9.040000e-01, 3.65, 7154.0]) + +# Reaction 1115 +reaction('C4H10 + CH3O <=> PC4H9 + CH3OH', [3.000000e+11, 0.0, 7000.0]) + +# Reaction 1116 +reaction('C4H10 + CH3O2 <=> PC4H9 + CH3O2H', [1.386000e+00, 3.97, 18280.0]) + +# Reaction 1117 +reaction('C4H10 + O2CHO <=> PC4H9 + HO2CHO', [1.680000e+13, 0.0, 20440.0]) + +# Reaction 1118 +reaction('C4H10 + C2H5 <=> PC4H9 + C2H6', [1.580000e+11, 0.0, 12300.0]) + +# Reaction 1119 +reaction('C4H10 + C2H3 <=> PC4H9 + C2H4', [1.000000e+12, 0.0, 18000.0]) + +# Reaction 1120 +reaction('C4H10 + C2H5O <=> PC4H9 + C2H5OH', [3.000000e+11, 0.0, 7000.0]) + +# Reaction 1121 +reaction('C4H10 + C2H5O2 <=> PC4H9 + C2H5O2H', [4.080000e+01, 3.59, 17160.0]) + +# Reaction 1122 +reaction('C4H10 + CH3CO3 <=> PC4H9 + CH3CO3H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1123 +reaction('C4H10 + C3H5-A <=> PC4H9 + C3H6', [7.940000e+11, 0.0, 20500.0]) + +# Reaction 1124 +reaction('C4H10 + NC3H7O2 <=> PC4H9 + NC3H7O2H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1125 +reaction('C4H10 + IC3H7O2 <=> PC4H9 + IC3H7O2H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1126 +reaction('C4H10 + PC4H9 <=> SC4H9 + C4H10', [1.000000e+11, 0.0, 10400.0]) + +# Reaction 1127 +reaction('C4H10 + PC4H9O2 <=> PC4H9 + PC4H9O2H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1128 +reaction('C4H10 + SC4H9O2 <=> PC4H9 + SC4H9O2H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1129 +reaction('C4H10 + IC4H9O2 <=> PC4H9 + IC4H9O2H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1130 +reaction('C4H10 + TC4H9O2 <=> PC4H9 + TC4H9O2H', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1131 +reaction('C4H10 + H <=> SC4H9 + H2', [2.600000e+06, 2.4, 4471.0]) + +# Reaction 1132 +reaction('C4H10 + O2 <=> SC4H9 + HO2', [4.000000e+13, 0.0, 49800.0]) + +# Reaction 1133 +reaction('C4H10 + O <=> SC4H9 + OH', [5.620000e+13, 0.0, 5200.0]) + +# Reaction 1134 +reaction('C4H10 + OH <=> SC4H9 + H2O', [9.340000e+07, 1.61, -35.0]) + +# Reaction 1135 +reaction('C4H10 + HO2 <=> SC4H9 + H2O2', [1.264000e+02, 3.37, 13720.0]) + +# Reaction 1136 +reaction('C4H10 + CH3 <=> SC4H9 + CH4', [3.020000e+00, 3.46, 5481.0]) + +# Reaction 1137 +reaction('C4H10 + CH3O <=> SC4H9 + CH3OH', [6.000000e+11, 0.0, 7000.0]) + +# Reaction 1138 +reaction('C4H10 + CH3O2 <=> SC4H9 + CH3O2H', [2.037000e+01, 3.58, 14810.0]) + +# Reaction 1139 +reaction('C4H10 + O2CHO <=> SC4H9 + HO2CHO', [1.120000e+13, 0.0, 17690.0]) + +# Reaction 1140 +reaction('C4H10 + C2H5 <=> SC4H9 + C2H6', [1.000000e+11, 0.0, 10400.0]) + +# Reaction 1141 +reaction('C4H10 + C2H3 <=> SC4H9 + C2H4', [8.000000e+11, 0.0, 16800.0]) + +# Reaction 1142 +reaction('C4H10 + C2H5O <=> SC4H9 + C2H5OH', [6.000000e+11, 0.0, 7000.0]) + +# Reaction 1143 +reaction('C4H10 + C2H5O2 <=> SC4H9 + C2H5O2H', [1.264000e+02, 3.37, 13720.0]) + +# Reaction 1144 +reaction('C4H10 + CH3CO3 <=> SC4H9 + CH3CO3H', [1.120000e+13, 0.0, 17700.0]) + +# Reaction 1145 +reaction('C4H10 + C3H5-A <=> SC4H9 + C3H6', [3.160000e+11, 0.0, 16400.0]) + +# Reaction 1146 +reaction('C4H10 + NC3H7O2 <=> SC4H9 + NC3H7O2H', [1.120000e+13, 0.0, 17700.0]) + +# Reaction 1147 +reaction('C4H10 + IC3H7O2 <=> SC4H9 + IC3H7O2H', [1.120000e+13, 0.0, 17700.0]) + +# Reaction 1148 +reaction('C4H10 + PC4H9O2 <=> SC4H9 + PC4H9O2H', [1.120000e+13, 0.0, 17700.0]) + +# Reaction 1149 +reaction('C4H10 + SC4H9O2 <=> SC4H9 + SC4H9O2H', [1.120000e+13, 0.0, 17700.0]) + +# Reaction 1150 +reaction('C4H10 + IC4H9O2 <=> SC4H9 + IC4H9O2H', [1.120000e+13, 0.0, 17700.0]) + +# Reaction 1151 +reaction('C4H10 + TC4H9O2 <=> SC4H9 + TC4H9O2H', [1.120000e+13, 0.0, 17700.0]) + +# Reaction 1152 +reaction('PC4H9 + HO2 <=> PC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1153 +reaction('CH3O2 + PC4H9 <=> CH3O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1154 +reaction('SC4H9 + HO2 <=> SC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1155 +reaction('SC4H9 + CH3O2 <=> CH3O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1156 +reaction('C2H5 + CH3CHO <=> SC4H9O', [3.330000e+10, 0.0, 6397.0]) + +# Reaction 1157 +reaction('PC4H9 + O2 <=> C4H8-1 + HO2', [8.370000e-01, 3.59, 11960.0]) + +# Reaction 1158 +reaction('SC4H9 + O2 <=> C4H8-1 + HO2', [5.350000e-01, 3.71, 9322.0]) + +# Reaction 1159 +reaction('SC4H9 + O2 <=> C4H8-2 + HO2', [1.070000e+00, 3.71, 9322.0]) + +# Reaction 1160 +reaction('PC4H9 + O2 <=> PC4H9O2', [6.865000e+16, -1.627, 198.7]) + +# Reaction 1161 +reaction('SC4H9 + O2 <=> SC4H9O2', [3.487000e+14, -0.816, -536.5]) + +# Reaction 1162 +reaction('PC4H9O2 + H2 <=> PC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) + +# Reaction 1163 +reaction('PC4H9O2 + HO2 <=> PC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 1164 +reaction('PC4H9O2 + H2O2 <=> PC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) + +# Reaction 1165 +reaction('PC4H9O2 + CH4 <=> PC4H9O2H + CH3', [1.120000e+13, 0.0, 24640.0]) + +# Reaction 1166 +reaction('PC4H9O2 + CH3OH <=> PC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) + +# Reaction 1167 +reaction('PC4H9O2 + CH2O <=> PC4H9O2H + HCO', [5.600000e+12, 0.0, 13600.0]) + +# Reaction 1168 +reaction('PC4H9O2 + C2H6 <=> PC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1169 +reaction('PC4H9O2 + CH3CHO <=> PC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1170 +reaction('PC4H9O2 + C2H4 <=> PC4H9O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) + +# Reaction 1171 +reaction('PC4H9O2 + C3H6 <=> PC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) + +# Reaction 1172 +reaction('PC4H9O2 + C2H5CHO <=> PC4H9O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) + +# Reaction 1173 +reaction('PC4H9O2 + C2H3CHO <=> PC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1174 +reaction('PC4H9O2 + C3H8 <=> PC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1175 +reaction('PC4H9O2 + C3H8 <=> PC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) + +# Reaction 1176 +reaction('PC4H9O2 + CH3 <=> PC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1177 +reaction('PC4H9O2 + C2H5 <=> PC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1178 +reaction('PC4H9O2 + IC3H7 <=> PC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1179 +reaction('PC4H9O2 + NC3H7 <=> PC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1180 +reaction('PC4H9O2 + C3H5-A <=> PC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1181 +reaction('PC4H9O2 + PC4H9 <=> PC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1182 +reaction('PC4H9O2 + SC4H9 <=> PC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1183 +reaction('PC4H9O2 + C4H71-3 <=> PC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1184 +reaction('PC4H9O2H <=> PC4H9O + OH', [1.500000e+16, 0.0, 42500.0]) + +# Reaction 1185 +reaction('PC4H9O2 + CH3O2 => PC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1186 +reaction('PC4H9O2 + CH3CO3 => PC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1187 +reaction('PC4H9O2 + C2H5O2 => PC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1188 +reaction('PC4H9O2 + NC3H7O2 => PC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1189 +reaction('PC4H9O2 + IC3H7O2 => PC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1190 +reaction('PC4H9O2 + PC4H9O2 => PC4H9O + PC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1191 +reaction('PC4H9O2 + SC4H9O2 => PC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1192 +reaction('PC4H9O2 <=> C4H8OOH1-2', [4.009000e+08, 1.1, 30100.0]) + +# Reaction 1193 +reaction('PC4H9O2 <=> C4H8OOH1-3', [1.360000e+07, 1.3, 18200.0]) + +# Reaction 1194 +reaction('PC4H9O2 <=> C4H8OOH1-4', [1.233000e+06, 1.5, 20000.0]) + +# Reaction 1195 +reaction('PC4H9O2 <=> C4H8-1 + HO2', [1.258000e+08, 1.38, 28900.0]) + +# Reaction 1196 +reaction('NC3H7CHO + H <=> PC4H9O', [4.700000e+09, 1.4346938, 4357.8901]) + +# Reaction 1197 +reaction('NC3H7 + CH2O <=> PC4H9O', [5.000000e+03, 2.4251635, 3238.8952]) + +# Reaction 1198 +reaction('PC4H9 + IC3H7O2 <=> PC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1199 +reaction('PC4H9 + NC3H7O2 <=> PC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1200 +reaction('PC4H9 + SC4H9O2 <=> PC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1201 +reaction('SC4H9 + IC3H7O2 <=> SC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1202 +reaction('SC4H9 + NC3H7O2 <=> SC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1203 +reaction('SC4H9O2 + H2 <=> SC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) + +# Reaction 1204 +reaction('SC4H9O2 + HO2 <=> SC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 1205 +reaction('SC4H9O2 + CH2O <=> SC4H9O2H + HCO', [5.600000e+12, 0.0, 13600.0]) + +# Reaction 1206 +reaction('SC4H9O2 + CH3CHO <=> SC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1207 +reaction('SC4H9O2 + C2H6 <=> SC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1208 +reaction('SC4H9O2 + C2H5CHO <=> SC4H9O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) + +# Reaction 1209 +reaction('SC4H9O2 + C3H6 <=> SC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) + +# Reaction 1210 +reaction('SC4H9O2 + C2H4 <=> SC4H9O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) + +# Reaction 1211 +reaction('SC4H9O2 + CH3OH <=> SC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) + +# Reaction 1212 +reaction('SC4H9O2 + C2H3CHO <=> SC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1213 +reaction('SC4H9O2 + CH4 <=> SC4H9O2H + CH3', [1.120000e+13, 0.0, 24640.0]) + +# Reaction 1214 +reaction('SC4H9O2 + H2O2 <=> SC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) + +# Reaction 1215 +reaction('SC4H9O2 + C3H8 <=> SC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1216 +reaction('SC4H9O2 + C3H8 <=> SC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) + +# Reaction 1217 +reaction('SC4H9O2 + CH3O2 => SC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1218 +reaction('SC4H9O2 + CH3CO3 => SC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1219 +reaction('SC4H9O2 + NC3H7O2 => SC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1220 +reaction('SC4H9O2 + IC3H7O2 => SC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1221 +reaction('SC4H9O2 + SC4H9O2 => SC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1222 +reaction('SC4H9O2 + C2H5O2 => SC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1223 +reaction('SC4H9O2 + CH3 <=> SC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1224 +reaction('SC4H9O2 + C2H5 <=> SC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1225 +reaction('SC4H9O2 + IC3H7 <=> SC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1226 +reaction('SC4H9O2 + NC3H7 <=> SC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1227 +reaction('SC4H9O2 + SC4H9 <=> SC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1228 +reaction('SC4H9O2 + C3H5-A <=> SC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1229 +reaction('SC4H9O2 + C4H71-3 <=> SC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1230 +reaction('SC4H9O + OH <=> SC4H9O2H', [1.000000e+15, -0.8, 0.0]) + +# Reaction 1231 +reaction('SC4H9O2 <=> C4H8OOH2-1', [1.458000e+09, 1.1, 33500.0]) + +# Reaction 1232 +reaction('SC4H9O2 <=> C4H8OOH2-3', [1.716000e+09, 0.9, 29500.0]) + +# Reaction 1233 +reaction('SC4H9O2 <=> C4H8OOH2-4', [1.439000e+07, 1.4, 20800.0]) + +# Reaction 1234 +reaction('SC4H9O2 <=> C4H8-1 + HO2', [5.130000e+09, 1.0, 30400.0]) + +# Reaction 1235 +reaction('C4H8OOH1-2 <=> C4H8O1-2 + OH', [1.710000e+09, 1.06, 10900.0]) + +# Reaction 1236 +reaction('C4H8OOH1-3 <=> C4H8O1-3 + OH', [2.590000e+09, 0.69, 16000.0]) + +# Reaction 1237 +reaction('C4H8OOH1-4 <=> C4H8O1-4 + OH', [1.720000e+08, 0.76, 11100.0]) + +# Reaction 1238 +reaction('C4H8OOH2-4 <=> C4H8O1-3 + OH', [2.440000e+09, 0.78, 18000.0]) + +# Reaction 1239 +reaction('C2H5COCH3 + H <=> SC4H9O', [2.700000e+07, 1.7563257, 6206.1519]) + +# Reaction 1240 +reaction('C2H5CHO + CH3 <=> SC4H9O', [1.200000e+04, 2.2838256, 7978.1023]) + +# Reaction 1241 +reaction('C4H8O1-2 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1242 +reaction('C4H8O1-2 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1243 +reaction('C4H8O1-2 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1244 +reaction('C4H8O1-2 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1245 +reaction('C4H8O1-2 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1246 +reaction('C4H8O1-2 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1247 +reaction('C4H8O1-3 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1248 +reaction('C4H8O1-3 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1249 +reaction('C4H8O1-3 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1250 +reaction('C4H8O1-3 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1251 +reaction('C4H8O1-3 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1252 +reaction('C4H8O1-3 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1253 +reaction('C4H8O1-4 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1254 +reaction('C4H8O1-4 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1255 +reaction('C4H8O1-4 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1256 +reaction('C4H8O1-4 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1257 +reaction('C4H8O1-4 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1258 +reaction('C4H8O1-4 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1259 +reaction('C4H8O2-3 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1260 +reaction('C4H8O2-3 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1261 +reaction('C4H8O2-3 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1262 +reaction('C4H8O2-3 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1263 +reaction('C4H8O2-3 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1264 +reaction('C4H8O2-3 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1265 +reaction('C4H8OOH1-3 => OH + CH2O + C3H6', [1.230000e+09, 1.3, 24900.0]) + +# Reaction 1266 +reaction('C4H8OOH2-4 => OH + CH3CHO + C2H4', [3.080000e+08, 1.5, 23500.0]) + +# Reaction 1267 +reaction('C4H8OOH1-2 + O2 <=> C4H8OOH1-2O2', [1.744000e+14, -0.816, -536.5]) + +# Reaction 1268 +reaction('C4H8OOH1-3 + O2 <=> C4H8OOH1-3O2', [1.744000e+14, -0.816, -536.5]) + +# Reaction 1269 +reaction('C4H8OOH1-4 + O2 <=> C4H8OOH1-4O2', [3.433000e+16, -1.627, 198.7]) + +# Reaction 1270 +reaction('C4H8OOH2-1 + O2 <=> C4H8OOH2-1O2', [3.433000e+16, -1.627, 198.7]) + +# Reaction 1271 +reaction('C4H8OOH2-3 + O2 <=> C4H8OOH2-3O2', [1.744000e+14, -0.816, -536.5]) + +# Reaction 1272 +reaction('C4H8OOH2-4 + O2 <=> C4H8OOH2-4O2', [3.433000e+16, -1.627, 198.7]) + +# Reaction 1273 +reaction('C4H8OOH1-2O2 <=> C4H72-1OOH + HO2', [2.540000e+10, 0.804, 30098.5]) + +# Reaction 1274 +reaction('C4H8OOH1-3O2 <=> C4H71-4OOH + HO2', [5.130000e+09, 1.0, 30400.0]) + +# Reaction 1275 +reaction('C4H8OOH1-3O2 <=> C4H72-1OOH + HO2', [2.540000e+10, 0.804, 30098.5]) + +# Reaction 1276 +reaction('C4H8OOH1-4O2 <=> C4H71-4OOH + HO2', [1.440000e+07, 1.38, 28900.0]) + +# Reaction 1277 +reaction('C4H8OOH2-3O2 <=> C4H71-3OOH + HO2', [5.130000e+09, 1.0, 30400.0]) + +# Reaction 1278 +reaction('C4H8OOH2-4O2 <=> C4H71-3OOH + HO2', [1.440000e+07, 1.38, 28900.0]) + +# Reaction 1279 +reaction('C4H8OOH1-2O2 <=> C4H71-3,4OOH', [1.440000e+07, 1.4, 20800.0]) + +# Reaction 1280 +reaction('C4H8OOH1-2O2 <=> C4H72-3,4OOH', [1.720000e+09, 0.9, 29500.0]) + +# Reaction 1281 +reaction('C4H8OOH1-2O2 <=> NC4KET12 + OH', [2.440000e+07, 1.6, 27900.0]) + +# Reaction 1282 +reaction('C4H8OOH1-3O2 <=> C4H71-2,4OOH', [1.460000e+09, 1.1, 33500.0]) + +# Reaction 1283 +reaction('C4H8OOH1-3O2 <=> C4H72-1,3OOH', [1.720000e+09, 0.9, 29500.0]) + +# Reaction 1284 +reaction('C4H8OOH1-3O2 <=> NC4KET13 + OH', [1.090000e+04, 2.4, 19900.0]) + +# Reaction 1285 +reaction('C4H8OOH1-4O2 <=> C4H72-1,4OOH', [1.360000e+07, 1.3, 18200.0], + options='duplicate') + +# Reaction 1286 +reaction('C4H8OOH1-4O2 <=> C4H72-1,4OOH', [4.010000e+08, 1.1, 30100.0], + options='duplicate') + +# Reaction 1287 +reaction('C4H8OOH1-4O2 <=> NC4KET14 + OH', [4.800000e+03, 1.7, 16600.0]) + +# Reaction 1288 +reaction('C4H8OOH2-1O2 <=> C4H72-3,4OOH', [1.720000e+09, 0.9, 29500.0]) + +# Reaction 1289 +reaction('C4H8OOH2-1O2 <=> C4H71-3,4OOH', [1.230000e+06, 1.5, 20000.0]) + +# Reaction 1290 +reaction('C4H8OOH2-1O2 <=> NC4KET21 + OH', [2.760000e+08, 1.2, 25700.0]) + +# Reaction 1291 +reaction('C4H8OOH2-3O2 <=> C4H71-2,3OOH', [1.460000e+09, 1.1, 33500.0], + options='duplicate') + +# Reaction 1292 +reaction('C4H8OOH2-3O2 <=> C4H71-2,3OOH', [1.440000e+07, 1.4, 20800.0], + options='duplicate') + +# Reaction 1293 +reaction('C4H8OOH2-3O2 <=> NC4KET23 + OH', [1.750000e+06, 1.7, 26000.0]) + +# Reaction 1294 +reaction('C4H8OOH2-4O2 <=> C4H71-2,4OOH', [1.230000e+06, 1.5, 20000.0]) + +# Reaction 1295 +reaction('C4H8OOH2-4O2 <=> C4H72-1,3OOH', [4.010000e+08, 1.1, 30100.0]) + +# Reaction 1296 +reaction('C4H8OOH2-4O2 <=> NC4KET24 + OH', [5.790000e+01, 2.9, 17000.0]) + +# Reaction 1297 +reaction('C4H71-3,4OOH <=> C4H7O1-3OOH-4 + OH', [2.440000e+09, 0.78, 18000.0]) + +# Reaction 1298 +reaction('C4H71-3,4OOH <=> C4H7O1-4OOH-2 + OH', [1.720000e+09, 0.76, 11100.0]) + +# Reaction 1299 +reaction('C4H72-3,4OOH <=> C4H7O2-3OOH-1 + OH', [6.990000e+09, 0.815, 9788.3]) + +# Reaction 1300 +reaction('C4H72-3,4OOH <=> C4H7O1-3OOH-2 + OH', [2.590000e+09, 0.69, 16000.0]) + +# Reaction 1301 +reaction('C4H71-2,4OOH <=> C4H7O1-2OOH-4 + OH', [2.350000e+10, 0.68, 10800.0]) + +# Reaction 1302 +reaction('C4H71-2,4OOH <=> C4H7O1-4OOH-2 + OH', [1.720000e+09, 0.76, 11100.0]) + +# Reaction 1303 +reaction('C4H72-1,3OOH <=> C4H7O1-2OOH-3 + OH', [1.710000e+09, 1.06, 10900.0]) + +# Reaction 1304 +reaction('C4H72-1,3OOH <=> C4H7O2-3OOH-1 + OH', [6.990000e+09, 0.815, 9788.3]) + +# Reaction 1305 +reaction('C4H72-1,4OOH <=> C4H7O1-2OOH-4 + OH', [1.710000e+09, 1.06, 10900.0]) + +# Reaction 1306 +reaction('C4H72-1,4OOH <=> C4H7O1-3OOH-4 + OH', [2.590000e+09, 0.69, 16000.0]) + +# Reaction 1307 +reaction('C4H71-2,3OOH <=> C4H7O1-2OOH-3 + OH', [2.350000e+10, 0.68, 10800.0]) + +# Reaction 1308 +reaction('C4H71-2,3OOH <=> C4H7O1-3OOH-2 + OH', [2.440000e+09, 0.78, 18000.0]) + +# Reaction 1309 +reaction('C4H71-3,4OOH => C2H4 + OH + HO2CH2CHO', [1.230000e+09, 1.3, 24900.0]) + +# Reaction 1310 +reaction('C4H72-3,4OOH <=> C4H72-1OOH + HO2', [2.568000e+11, 0.538, 15324.7]) + +# Reaction 1311 +reaction('C4H71-2,4OOH <=> C4H71-4OOH + HO2', [2.670000e+11, 0.5, 15800.0]) + +# Reaction 1312 +reaction('C4H72-1,3OOH <=> C4H72-1OOH + HO2', [2.568000e+11, 0.538, 15324.7]) + +# Reaction 1313 +reaction('C4H72-1,3OOH <=> C4H71-3OOH + HO2', [6.030000e+09, 0.95, 15200.0]) + +# Reaction 1314 +reaction('C4H72-1,4OOH <=> C4H71-4OOH + HO2', [2.568000e+11, 0.538, 15324.7]) + +# Reaction 1315 +reaction('C4H71-2,3OOH <=> C4H71-3OOH + HO2', [6.030000e+09, 0.95, 15200.0]) + +# Reaction 1316 +reaction('C4H72-1,4OOH <=> C4H72-1OOH + HO2', [2.670000e+11, 0.5, 15800.0]) + +# Reaction 1317 +reaction('C4H72-1OOH => CH2O + C3H5-S + OH', [1.500000e+16, 0.0, 42000.0]) + +# Reaction 1318 +reaction('C4H71-3OOH => C2H3CHO + CH3 + OH', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 1319 +reaction('C4H71-3OOH => CH3CHO + C2H3 + OH', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 1320 +reaction('NC4KET12 => C2H5CHO + HCO + OH', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 1321 +reaction('NC4KET13 => CH3CHO + CH2CHO + OH', [1.050000e+16, 0.0, 43000.0]) + +# Reaction 1322 +reaction('NC4KET14 => CH2CH2CHO + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) + +# Reaction 1323 +reaction('NC4KET21 => CH2O + C2H5CO + OH', [1.500000e+16, 0.0, 42000.0]) + +# Reaction 1324 +reaction('NC4KET23 => CH3CHO + CH3CO + OH', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 1325 +reaction('NC4KET24 => CH2O + CH3COCH2 + OH', [1.500000e+16, 0.0, 43000.0]) + +# Reaction 1326 +reaction('HO2CH2CHO => CH2O + HCO + OH', [1.500000e+16, 0.0, 42000.0]) + +# Reaction 1327 +falloff_reaction('IC4H10 (+ M) <=> CH3 + IC3H7 (+ M)', + kf=[2.520000e+31, -4.102, 91495.0], + kf0=[2.410000e+19, 0.0, 52576.0], + falloff=Troe(A=0.3662, T3=815.3, T1=60.79, T2=1e+20)) + +# Reaction 1328 +reaction('IC4H10 <=> TC4H9 + H', [2.510000e+98, -23.81, 145300.0]) + +# Reaction 1329 +reaction('IC4H10 <=> IC4H9 + H', [9.850000e+95, -23.11, 147600.0]) + +# Reaction 1330 +reaction('IC4H10 + CH3 <=> IC4H9 + CH4', [1.360000e+00, 3.65, 7154.0]) + +# Reaction 1331 +reaction('IC4H10 + H <=> IC4H9 + H2', [1.810000e+06, 2.54, 6756.0]) + +# Reaction 1332 +reaction('IC4H10 + OH <=> IC4H9 + H2O', [6.654000e+04, 2.665, -168.9]) + +# Reaction 1333 +reaction('IC4H10 + C2H5 <=> IC4H9 + C2H6', [1.510000e+12, 0.0, 10400.0]) + +# Reaction 1334 +reaction('IC4H10 + HO2 <=> IC4H9 + H2O2', [6.120000e+01, 3.59, 17160.0]) + +# Reaction 1335 +reaction('IC4H10 + O <=> IC4H9 + OH', [4.046000e+07, 2.034, 5136.0]) + +# Reaction 1336 +reaction('IC4H10 + CH3O <=> IC4H9 + CH3OH', [4.800000e+11, 0.0, 7000.0]) + +# Reaction 1337 +reaction('IC4H10 + O2 <=> IC4H9 + HO2', [9.000000e+13, 0.0, 52290.0]) + +# Reaction 1338 +reaction('IC4H10 + CH3O2 <=> IC4H9 + CH3O2H', [2.079000e+00, 3.97, 18280.0]) + +# Reaction 1339 +reaction('IC4H10 + C2H5O2 <=> IC4H9 + C2H5O2H', [2.550000e+13, 0.0, 20460.0]) + +# Reaction 1340 +reaction('IC4H10 + CH3CO3 <=> IC4H9 + CH3CO3H', [2.550000e+13, 0.0, 20460.0]) + +# Reaction 1341 +reaction('IC4H10 + NC3H7O2 <=> IC4H9 + NC3H7O2H', [2.550000e+13, 0.0, 20460.0]) + +# Reaction 1342 +reaction('IC4H10 + IC3H7O2 <=> IC4H9 + IC3H7O2H', [2.550000e+13, 0.0, 20460.0]) + +# Reaction 1343 +reaction('IC4H10 + IC4H9O2 <=> IC4H9 + IC4H9O2H', [2.550000e+13, 0.0, 20460.0]) + +# Reaction 1344 +reaction('IC4H10 + TC4H9O2 <=> IC4H9 + TC4H9O2H', [2.550000e+13, 0.0, 20460.0]) + +# Reaction 1345 +reaction('IC4H10 + O2CHO <=> IC4H9 + HO2CHO', [2.520000e+13, 0.0, 20440.0]) + +# Reaction 1346 +reaction('IC4H10 + SC4H9O2 <=> IC4H9 + SC4H9O2H', [2.250000e+13, 0.0, 20460.0]) + +# Reaction 1347 +reaction('IC4H10 + SC4H9O2 <=> TC4H9 + SC4H9O2H', [2.800000e+12, 0.0, 16000.0]) + +# Reaction 1348 +reaction('IC4H10 + PC4H9O2 <=> IC4H9 + PC4H9O2H', [2.250000e+13, 0.0, 20460.0]) + +# Reaction 1349 +reaction('IC4H10 + H <=> TC4H9 + H2', [6.020000e+05, 2.4, 2583.0]) + +# Reaction 1350 +reaction('IC4H10 + CH3 <=> TC4H9 + CH4', [9.040000e-01, 3.46, 4598.0]) + +# Reaction 1351 +reaction('IC4H10 + OH <=> TC4H9 + H2O', [2.925000e+04, 2.531, -1659.0]) + +# Reaction 1352 +reaction('IC4H10 + C2H5 <=> TC4H9 + C2H6', [1.000000e+11, 0.0, 7900.0]) + +# Reaction 1353 +reaction('IC4H10 + HO2 <=> TC4H9 + H2O2', [4.332000e+02, 3.01, 12090.0]) + +# Reaction 1354 +reaction('IC4H10 + O <=> TC4H9 + OH', [1.968000e+05, 2.402, 1150.0]) + +# Reaction 1355 +reaction('IC4H10 + CH3O <=> TC4H9 + CH3OH', [1.900000e+10, 0.0, 2800.0]) + +# Reaction 1356 +reaction('IC4H10 + O2 <=> TC4H9 + HO2', [1.000000e+13, 0.0, 48200.0]) + +# Reaction 1357 +reaction('IC4H10 + O2CHO <=> TC4H9 + HO2CHO', [2.800000e+12, 0.0, 16010.0]) + +# Reaction 1358 +reaction('IC4H10 + PC4H9O2 <=> TC4H9 + PC4H9O2H', [2.800000e+12, 0.0, 16000.0]) + +# Reaction 1359 +reaction('IC4H10 + CH3O2 <=> TC4H9 + CH3O2H', [1.366000e+02, 3.12, 13190.0]) + +# Reaction 1360 +reaction('IC4H10 + C2H5O2 <=> TC4H9 + C2H5O2H', [2.800000e+12, 0.0, 16000.0]) + +# Reaction 1361 +reaction('IC4H10 + CH3CO3 <=> TC4H9 + CH3CO3H', [2.800000e+12, 0.0, 16000.0]) + +# Reaction 1362 +reaction('IC4H10 + NC3H7O2 <=> TC4H9 + NC3H7O2H', [2.800000e+12, 0.0, 16000.0]) + +# Reaction 1363 +reaction('IC4H10 + IC3H7O2 <=> TC4H9 + IC3H7O2H', [2.800000e+12, 0.0, 16000.0]) + +# Reaction 1364 +reaction('IC4H10 + IC4H9O2 <=> TC4H9 + IC4H9O2H', [2.800000e+12, 0.0, 16000.0]) + +# Reaction 1365 +reaction('IC4H10 + TC4H9O2 <=> TC4H9 + TC4H9O2H', [2.800000e+12, 0.0, 16000.0]) + +# Reaction 1366 +reaction('IC4H10 + IC4H9 <=> TC4H9 + IC4H10', [2.500000e+10, 0.0, 7900.0]) + +# Reaction 1367 +reaction('IC4H9 <=> TC4H9', [3.560000e+10, 0.88, 34600.0]) + +# Reaction 1368 +pdep_arrhenius('IC4H9 <=> C3H6 + CH3', + [(0.1, 'atm'), 3.150000e+41, -9.5, 33486.0], + [(1.0, 'atm'), 6.750000e+44, -10.07, 37209.0], + [(10.0, 'atm'), 7.790000e+44, -9.7, 39751.0], + [(100.0, 'atm'), 3.610000e+39, -7.78, 39583.0]) + +# Reaction 1369 +reaction('TC4H9 + HO2 <=> TC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1370 +reaction('TC4H9 + CH3O2 <=> TC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1371 +reaction('TC4H9 + NC3H7O2 <=> TC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1372 +reaction('TC4H9 + SC4H9O2 <=> TC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1373 +reaction('TC4H9 + PC4H9O2 <=> TC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1374 +reaction('TC4H9 + IC3H7O2 <=> TC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1375 +reaction('IC4H9 + HO2 <=> IC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1376 +reaction('IC4H9 + CH3O2 <=> IC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1377 +reaction('IC4H9 + NC3H7O2 <=> IC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1378 +reaction('IC4H9 + SC4H9O2 <=> IC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1379 +reaction('IC4H9 + PC4H9O2 <=> IC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1380 +reaction('IC4H9 + IC3H7O2 <=> IC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1381 +reaction('CH3COCH3 + CH3 <=> TC4H9O', [1.500000e+11, 0.0, 11900.0]) + +# Reaction 1382 +reaction('TC4H9O + O2 <=> IC4H8O + HO2', [8.100000e+11, 0.0, 4700.0]) + +# Reaction 1383 +reaction('IC4H9O + H <=> IC3H7CHO + H2', [1.990000e+13, 0.0, 0.0]) + +# Reaction 1384 +reaction('IC4H9O + O2 <=> IC3H7CHO + HO2', [1.930000e+11, 0.0, 1660.0]) + +# Reaction 1385 +reaction('IC4H9O + O <=> IC3H7CHO + OH', [6.000000e+12, 0.0, 0.0]) + +# Reaction 1386 +reaction('IC4H9O + OH <=> IC3H7CHO + H2O', [1.810000e+13, 0.0, 0.0]) + +# Reaction 1387 +reaction('IC4H9O + HO2 <=> IC3H7CHO + H2O2', [1.000000e+12, 0.0, 0.0]) + +# Reaction 1388 +reaction('IC4H9O + CH3 <=> IC3H7CHO + CH4', [2.400000e+13, 0.0, 0.0]) + +# Reaction 1389 +reaction('IC3H7CHO + H <=> IC4H9O', [1.000000e+12, 0.0, 5860.0]) + +# Reaction 1390 +reaction('CH2O + IC3H7 <=> IC4H9O', [5.000000e+10, 0.0, 2330.0]) + +# Reaction 1391 +reaction('TC3H6CHO + H <=> IC3H7CHO', [2.000000e+14, 0.0, 0.0]) + +# Reaction 1392 +reaction('SC4H7OH-I <=> IC3H7CHO', [8.590000e+11, 0.318, 55900.0]) + +# Reaction 1393 +reaction('IC3H7 + HCO <=> IC3H7CHO', [1.810000e+13, 0.0, 0.0]) + +# Reaction 1394 +reaction('IC4H8O <=> IC3H7CHO', [4.180000e+13, 0.0, 52720.0]) + +# Reaction 1395 +reaction('IC3H7CHO + HO2 <=> IC3H7CO + H2O2', [3.000000e+12, 0.0, 11920.0]) + +# Reaction 1396 +reaction('IC3H7CHO + CH3 <=> IC3H7CO + CH4', [3.980000e+12, 0.0, 8700.0]) + +# Reaction 1397 +reaction('IC3H7CHO + O <=> IC3H7CO + OH', [7.180000e+12, 0.0, 1389.0]) + +# Reaction 1398 +reaction('IC3H7CHO + O2 <=> IC3H7CO + HO2', [4.000000e+13, 0.0, 37600.0]) + +# Reaction 1399 +reaction('IC3H7CHO + OH <=> IC3H7CO + H2O', [2.690000e+10, 0.76, -340.0]) + +# Reaction 1400 +reaction('IC3H7CHO + H <=> IC3H7CO + H2', [2.600000e+12, 0.0, 2600.0]) + +# Reaction 1401 +reaction('IC3H7CHO + OH <=> IC3H6CHO + H2O', [3.120000e+06, 2.0, -298.0]) + +# Reaction 1402 +reaction('IC3H7CHO + HO2 <=> IC3H6CHO + H2O2', [2.740000e+04, 2.55, 15500.0]) + +# Reaction 1403 +reaction('IC3H7CHO + CH3O2 <=> IC3H6CHO + CH3O2H', [4.760000e+04, 2.55, 16490.0]) + +# Reaction 1404 +reaction('TC3H6CHO + H2 <=> IC3H7CHO + H', [2.160000e+05, 2.38, 18990.0]) + +# Reaction 1405 +reaction('IC3H7CHO + HO2 <=> TC3H6CHO + H2O2', [8.000000e+10, 0.0, 11920.0]) + +# Reaction 1406 +reaction('IC3H7CHO + OH <=> TC3H6CHO + H2O', [1.684000e+12, 0.0, -781.0]) + +# Reaction 1407 +reaction('IC4H8O + OH <=> IC3H6CHO + H2O', [7.520000e+04, 2.49, -1474.1]) + +# Reaction 1408 +reaction('IC4H8O + H <=> IC3H6CHO + H2', [8.790000e+04, 2.68, 2910.0]) + +# Reaction 1409 +reaction('IC4H8O + HO2 <=> IC3H6CHO + H2O2', [2.450000e-05, 5.26, 7475.1]) + +# Reaction 1410 +reaction('IC4H8O + CH3O2 <=> IC3H6CHO + CH3O2H', [1.225000e-05, 5.26, 7475.1]) + +# Reaction 1411 +reaction('IC4H8O + CH3 <=> IC3H6CHO + CH4', [1.993000e+01, 3.37, 7634.0]) + +# Reaction 1412 +reaction('IC4H8O + O <=> IC3H6CHO + OH', [1.450000e+05, 2.47, 876.0]) + +# Reaction 1413 +reaction('IC4H8O + O2 <=> IC3H6CHO + HO2', [1.500000e+13, 0.0, 50150.0]) + +# Reaction 1414 +reaction('IC3H7 + CO <=> IC3H7CO', [1.500000e+11, 0.0, 4810.0]) + +# Reaction 1415 +reaction('C2H3CHO + CH3 <=> IC3H6CHO', [1.000000e+11, 0.0, 7800.0]) + +# Reaction 1416 +reaction('IC3H5CHO + H <=> TC3H6CHO', [1.300000e+13, 0.0, 1200.0]) + +# Reaction 1417 +reaction('IC3H6CO + H <=> TC3H6CHO', [1.300000e+13, 0.0, 4800.0]) + +# Reaction 1418 +reaction('IC3H6CO + OH <=> IC3H7 + CO2', [1.730000e+12, 0.0, -1010.0]) + +# Reaction 1419 +reaction('IC3H6CO + OH <=> C3H6OH2-1 + CO', [2.000000e+12, 0.0, -1010.0]) + +# Reaction 1420 +reaction('TC3H6CHO + HO2 <=> IC3H7CHO + O2', [3.675000e+12, 0.0, 1310.0]) + +# Reaction 1421 +reaction('TC3H6CHO + CH3 <=> IC3H5CHO + CH4', [3.010000e+12, -0.32, -131.0]) + +# Reaction 1422 +reaction('TC3H6CHO + CH2O <=> IC3H7CHO + HCO', [2.520000e+08, 1.9, 18190.0]) + +# Reaction 1423 +reaction('TC3H6CHO + IC4H8 <=> IC3H7CHO + IC4H7', [4.700000e+02, 3.3, 19840.0]) + +# Reaction 1424 +reaction('TC3H6CHO + O2 <=> TC3H6O2CHO', [1.990000e+17, -2.1, 0.0]) + +# Reaction 1425 +reaction('TC3H6O2CHO <=> IC3H5O2HCHO', [6.000000e+11, 0.0, 29880.0]) + +# Reaction 1426 +reaction('TC3H6O2CHO <=> TC3H6O2HCO', [1.000000e+11, 0.0, 25750.0]) + +# Reaction 1427 +reaction('IC3H5CHO + HO2 <=> IC3H5O2HCHO', [2.230000e+11, 0.0, 10600.0]) + +# Reaction 1428 +reaction('TC3H6OCHO + OH <=> TC3H6CHO + HO2', [2.018000e+17, -1.2, 21010.0]) + +# Reaction 1429 +reaction('TC3H6OCHO <=> CH3COCH3 + HCO', [3.980000e+13, 0.0, 9700.0]) + +# Reaction 1430 +reaction('TC3H6CHO + OH <=> IC3H6OHCHO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 1431 +reaction('C3H6OH2-1 + HCO <=> IC3H6OHCHO', [1.810000e+13, 0.0, 0.0]) + +# Reaction 1432 +reaction('IC3H5CHO + H <=> IC3H5CO + H2', [7.147404e+05, 2.35674, 1577.1627]) + +# Reaction 1433 +reaction('IC3H5CHO + O2 <=> IC3H5CO + HO2', [2.000000e+13, 0.0, 40700.0]) + +# Reaction 1434 +reaction('IC3H5CHO + O <=> IC3H5CO + OH', [7.180000e+12, 0.0, 1389.0]) + +# Reaction 1435 +reaction('IC3H5CHO + OH <=> IC3H5CO + H2O', [6.132990e+04, 2.65, -4586.4]) + +# Reaction 1436 +reaction('IC3H5CHO + HO2 <=> IC3H5CO + H2O2', [1.177300e-04, 4.91966, 3684.2744]) + +# Reaction 1437 +reaction('IC3H5CHO + CH3 <=> IC3H5CO + CH4', [1.248790e+00, 3.63386, 4328.9348]) + +# Reaction 1438 +reaction('IC3H5CHO + H <=> IC3H4CHO-A + H2', [3.640000e+05, 2.455, 4361.2]) + +# Reaction 1439 +reaction('IC3H5CHO + O2 <=> IC3H4CHO-A + HO2', [5.960000e+19, -1.67, 46192.1]) + +# Reaction 1440 +reaction('IC3H5CHO + OH <=> IC3H4CHO-A + H2O', [4.460000e+06, 2.072, 1050.8]) + +# Reaction 1441 +reaction('IC3H5CHO + O <=> IC3H4CHO-A + OH', [5.240000e+11, 0.7, 5884.0]) + +# Reaction 1442 +reaction('IC3H5CHO + HO2 <=> IC3H4CHO-A + H2O2', [3.070000e-02, 4.403, 13547.2]) + +# Reaction 1443 +reaction('IC3H5CHO + CH3 <=> IC3H4CHO-A + CH4', [2.210000e+00, 3.5, 5675.0]) + +# Reaction 1444 +reaction('IC3H5CO <=> C3H5-T + CO', [1.278000e+20, -1.89, 34460.0]) + +# Reaction 1445 +reaction('C3H4-A + HCO <=> IC3H4CHO-A', [4.020973e+04, 2.51815, 8847.5357]) + +# Reaction 1446 +reaction('SC4H7OH-I + HO2 <=> IC3H7CHO + HO2', [1.490000e+05, 1.67, 6810.0]) + +# Reaction 1447 +reaction('SC4H7OH-I + HOCHO <=> IC3H7CHO + HOCHO', [2.810000e-02, 3.286, -4509.0]) + +# Reaction 1448 +reaction('SC4H7OH-I + H <=> IC4H6OH + H2', [7.290000e+05, 2.455, 4361.2]) + +# Reaction 1449 +reaction('SC4H7OH-I + O <=> IC4H6OH + OH', [1.050000e+12, 0.7, 5884.0]) + +# Reaction 1450 +reaction('SC4H7OH-I + OH <=> IC4H6OH + H2O', [4.395017e+04, 2.67841, -827.103]) + +# Reaction 1451 +reaction('SC4H7OH-I + HO2 <=> IC4H6OH + H2O2', [2.920000e-01, 4.12, 12802.0]) + +# Reaction 1452 +reaction('SC4H7OH-I + CH3 <=> IC4H6OH + CH4', [4.420000e+00, 3.5, 5675.0]) + +# Reaction 1453 +reaction('SC4H7OH-I + CH3O <=> IC4H6OH + CH3OH', [1.680000e+11, 0.0, 2600.0]) + +# Reaction 1454 +reaction('SC4H7OH-I + CH3O2 <=> IC4H6OH + CH3O2H', [1.928000e+04, 2.6, 13910.0]) + +# Reaction 1455 +reaction('IC4H6OH + H => CH3 + C3H4-A + OH', [4.020973e+04, 2.51815, 8847.5357]) + +# Reaction 1456 +reaction('TC4H9 + O2 <=> IC4H8 + HO2', [8.370000e-01, 3.59, 11960.0]) + +# Reaction 1457 +reaction('IC4H9 + O2 <=> IC4H8 + HO2', [1.070000e+00, 3.71, 9322.0]) + +# Reaction 1458 +reaction('IC4H9 + O2 <=> IC4H9O2', [6.694600e+13, -0.3, -187.2]) + +# Reaction 1459 +reaction('TC4H9 + O2 <=> TC4H9O2', [6.694600e+13, -0.3, -187.2]) + +# Reaction 1460 +reaction('IC4H9O2 <=> IC4H8 + HO2', [1.940000e+08, 1.27, 29600.0]) + +# Reaction 1461 +reaction('IC4H9O2 + CH3O2 => IC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1462 +reaction('IC4H9O2 + C2H5O2 => IC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1463 +reaction('IC4H9O2 + CH3CO3 => IC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1464 +reaction('IC4H9O2 + IC4H9O2 => O2 + IC4H9O + IC4H9O', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1465 +reaction('IC4H9O2 + TC4H9O2 => IC4H9O + TC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1466 +reaction('IC4H9O2 + PC4H9O2 => IC4H9O + PC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1467 +reaction('IC4H9O2 + SC4H9O2 => IC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1468 +reaction('IC4H9O2 + NC3H7O2 => IC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1469 +reaction('IC4H9O2 + IC3H7O2 => IC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1470 +reaction('IC4H9O2 + HO2 => IC4H9O + OH + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1471 +reaction('TC4H9O2 + CH3O2 => TC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1472 +reaction('TC4H9O2 + C2H5O2 => TC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1473 +reaction('TC4H9O2 + CH3CO3 => TC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1474 +reaction('TC4H9O2 + TC4H9O2 => TC4H9O + TC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1475 +reaction('TC4H9O2 + PC4H9O2 => TC4H9O + PC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1476 +reaction('TC4H9O2 + SC4H9O2 => TC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1477 +reaction('TC4H9O2 + NC3H7O2 => TC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1478 +reaction('TC4H9O2 + IC3H7O2 => TC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1479 +reaction('TC4H9O2 + HO2 => TC4H9O + OH + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1480 +reaction('IC4H9O2 + CH3 <=> IC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1481 +reaction('IC4H9O2 + C2H5 <=> IC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1482 +reaction('IC4H9O2 + IC3H7 <=> IC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1483 +reaction('IC4H9O2 + NC3H7 <=> IC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1484 +reaction('IC4H9O2 + PC4H9 <=> IC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1485 +reaction('IC4H9O2 + SC4H9 <=> IC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1486 +reaction('IC4H9O2 + IC4H9 <=> IC4H9O + IC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1487 +reaction('IC4H9O2 + TC4H9 <=> IC4H9O + TC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1488 +reaction('IC4H9O2 + C3H5-A <=> IC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1489 +reaction('IC4H9O2 + C4H71-3 <=> IC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1490 +reaction('IC4H9O2 + IC4H7 <=> IC4H9O + IC4H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1491 +reaction('TC4H9O2 + CH3 <=> TC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1492 +reaction('TC4H9O2 + C2H5 <=> TC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1493 +reaction('TC4H9O2 + IC3H7 <=> TC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1494 +reaction('TC4H9O2 + NC3H7 <=> TC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1495 +reaction('TC4H9O2 + PC4H9 <=> TC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1496 +reaction('TC4H9O2 + SC4H9 <=> TC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1497 +reaction('TC4H9O2 + IC4H9 <=> TC4H9O + IC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1498 +reaction('TC4H9O2 + TC4H9 <=> TC4H9O + TC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1499 +reaction('TC4H9O2 + C3H5-A <=> TC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1500 +reaction('TC4H9O2 + C4H71-3 <=> TC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1501 +reaction('IC4H9O2 <=> IC4H8O2H-I', [9.820000e+07, 1.3, 21500.0]) + +# Reaction 1502 +reaction('IC4H9O2 <=> IC4H8O2H-T', [2.310000e+09, 0.8, 27100.0]) + +# Reaction 1503 +reaction('TC4H9O2 <=> TC4H8O2H-I', [4.521000e+09, 1.2, 33500.0]) + +# Reaction 1504 +reaction('IC4H8O2H-I <=> CC4H8O + OH', [4.470000e+11, 0.0, 21900.0]) + +# Reaction 1505 +reaction('IC4H8O2H-I => OH + CH2O + C3H6', [8.451000e+15, -0.68, 29170.0]) + +# Reaction 1506 +reaction('IC4H8O2H-T <=> IC4H8O + OH', [1.550000e+12, 0.0, 13400.0]) + +# Reaction 1507 +reaction('CC4H8O + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1508 +reaction('CC4H8O + H => CH2O + C3H5-A + H2', [3.510000e+07, 2.0, 5000.0]) + +# Reaction 1509 +reaction('CC4H8O + O => CH2O + C3H5-A + OH', [1.124000e+14, 0.0, 5200.0]) + +# Reaction 1510 +reaction('CC4H8O + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1511 +reaction('CC4H8O + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1512 +reaction('CC4H8O + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1513 +reaction('IC4H8O2H-I + O2 <=> IC4H8OOH-IO2', [9.353160e+11, 0.1, -1010.88]) + +# Reaction 1514 +reaction('IC4H8O2H-T + O2 <=> IC4H8OOH-TO2', [5.044820e+12, -0.1, -655.2]) + +# Reaction 1515 +reaction('TC4H8O2H-I + O2 <=> TC4H8OOH-IO2', [2.284429e+10, 0.5, -786.24]) + +# Reaction 1516 +reaction('IC4H8OOH-IO2 <=> IC4KETII + OH', [5.000000e+10, 0.0, 21400.0]) + +# Reaction 1517 +reaction('IC4H8OOH-TO2 <=> IC4KETIT + OH', [4.000000e+11, 0.0, 31500.0]) + +# Reaction 1518 +reaction('IC4H8OOH-TO2 <=> TIC4H7Q2-I', [6.000000e+11, 0.0, 34500.0]) + +# Reaction 1519 +reaction('IC4H8OOH-IO2 <=> IIC4H7Q2-I', [3.750000e+10, 0.0, 24400.0]) + +# Reaction 1520 +reaction('IC4H8OOH-IO2 <=> IIC4H7Q2-T', [1.000000e+11, 0.0, 29200.0]) + +# Reaction 1521 +reaction('TC4H8OOH-IO2 <=> TIC4H7Q2-I', [9.820000e+07, 1.3, 21500.0]) + +# Reaction 1522 +reaction('AC3H5OOH + CH2O2H <=> IIC4H7Q2-I', [8.500000e+10, 0.0, 10600.0]) + +# Reaction 1523 +reaction('IC4H7OOH + HO2 <=> IIC4H7Q2-T', [1.000000e+11, 0.0, 7800.0]) + +# Reaction 1524 +reaction('TIC4H7Q2-I <=> IC4H7OOH + HO2', [1.600000e+12, 0.23, 15200.0]) + +# Reaction 1525 +reaction('IC4KETII => CH2O + C2H5CO + OH', [1.500000e+16, 0.0, 42000.0]) + +# Reaction 1526 +reaction('IC4H9O2H <=> IC4H9O + OH', [1.500000e+16, 0.0, 42500.0]) + +# Reaction 1527 +reaction('IC4H9O2 + HO2 <=> IC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 1528 +reaction('IC4H9O2 + H2O2 <=> IC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) + +# Reaction 1529 +reaction('IC4H9O2 + H2 <=> IC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) + +# Reaction 1530 +reaction('IC4H9O2 + CH4 <=> IC4H9O2H + CH3', [1.130000e+13, 0.0, 20460.0]) + +# Reaction 1531 +reaction('IC4H9O2 + CH3OH <=> IC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) + +# Reaction 1532 +reaction('IC4H9O2 + CH2O <=> IC4H9O2H + HCO', [1.300000e+11, 0.0, 9000.0]) + +# Reaction 1533 +reaction('IC4H9O2 + C2H6 <=> IC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1534 +reaction('IC4H9O2 + C2H4 <=> IC4H9O2H + C2H3', [8.590000e+00, 3.754, 27132.0]) + +# Reaction 1535 +reaction('IC4H9O2 + C2H5OH <=> IC4H9O2H + PC2H4OH', [6.300000e+12, 0.0, 19360.0]) + +# Reaction 1536 +reaction('IC4H9O2 + C2H5OH <=> IC4H9O2H + SC2H4OH', [4.200000e+12, 0.0, 15000.0]) + +# Reaction 1537 +reaction('IC4H9O2 + CH3CHO <=> IC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1538 +reaction('IC4H9O2 + C3H8 <=> IC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) + +# Reaction 1539 +reaction('IC4H9O2 + C3H8 <=> IC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1540 +reaction('IC4H9O2 + C2H3CHO <=> IC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1541 +reaction('IC4H9O2 + C2H5CHO <=> IC4H9O2H + C2H5CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1542 +reaction('IC4H9O2 + C3H6 <=> IC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) + +# Reaction 1543 +reaction('TC4H9O2H <=> TC4H9O + OH', [5.950000e+15, 0.0, 42540.0]) + +# Reaction 1544 +reaction('TC4H9O2 + CH4 <=> TC4H9O2H + CH3', [1.130000e+13, 0.0, 20460.0]) + +# Reaction 1545 +reaction('TC4H9O2 + C2H6 <=> TC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1546 +reaction('TC4H9O2 + C3H8 <=> TC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) + +# Reaction 1547 +reaction('TC4H9O2 + C3H8 <=> TC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1548 +reaction('TC4H9O2 + CH3OH <=> TC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) + +# Reaction 1549 +reaction('TC4H9O2 + C2H5OH <=> TC4H9O2H + PC2H4OH', [6.300000e+12, 0.0, 19360.0]) + +# Reaction 1550 +reaction('TC4H9O2 + C2H5OH <=> TC4H9O2H + SC2H4OH', [4.200000e+12, 0.0, 15000.0]) + +# Reaction 1551 +reaction('TC4H9O2 + CH3CHO <=> TC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1552 +reaction('TC4H9O2 + C2H3CHO <=> TC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1553 +reaction('TC4H9O2 + C2H5CHO <=> TC4H9O2H + C2H5CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1554 +reaction('TC4H9O2 + HO2 <=> TC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 1555 +reaction('TC4H9O2 + H2O2 <=> TC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) + +# Reaction 1556 +reaction('TC4H9O2 + CH2O <=> TC4H9O2H + HCO', [1.300000e+11, 0.0, 9000.0]) + +# Reaction 1557 +reaction('TC4H9O2 + C2H4 <=> TC4H9O2H + C2H3', [8.590000e+00, 3.754, 27132.0]) + +# Reaction 1558 +reaction('TC4H9O2 + H2 <=> TC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) + +# Reaction 1559 +reaction('TC4H9O2 + C3H6 <=> TC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) + +# Reaction 1560 +reaction('IC4H8 <=> IC4H7-I1 + H', [7.710000e+69, -16.09, 140000.0]) + +# Reaction 1561 +pdep_arrhenius('IC4H8 <=> C3H5-T + CH3', + [(0.1, 'atm'), 1.260000e+94, -22.99, 134024.0], + [(1.0, 'atm'), 6.760000e+93, -22.51, 137933.0], + [(3.5, 'atm'), 3.140000e+90, -21.37, 137866.0], + [(10.0, 'atm'), 9.200000e+85, -19.94, 136498.0], + [(35.0, 'atm'), 6.050000e+78, -17.76, 133437.0], + [(100.0, 'atm'), 4.870000e+71, -15.65, 129919.0]) + +# Reaction 1562 +pdep_arrhenius('IC4H8 <=> IC4H7 + H', + [(0.1, 'atm'), 7.510000e+95, -23.38, 129214.0], + [(1.0, 'atm'), 3.590000e+88, -20.99, 127813.0], + [(3.5, 'atm'), 2.960000e+82, -19.12, 125456.0], + [(10.0, 'atm'), 2.130000e+76, -17.27, 122629.0], + [(35.0, 'atm'), 1.130000e+68, -14.82, 118416.0], + [(100.0, 'atm'), 4.730000e+60, -12.66, 114404.0]) + +# Reaction 1563 +reaction('IC4H8 + OH <=> IC4H7 + H2O', [4.395017e+04, 2.67841, -827.103]) + +# Reaction 1564 +reaction('IC4H8 + O2 <=> IC4H7 + HO2', [3.120000e+13, 0.0, 37450.0]) + +# Reaction 1565 +reaction('IC4H8 + H <=> IC4H7 + H2', [7.290000e+05, 2.455, 4361.2]) + +# Reaction 1566 +reaction('IC4H8 + O <=> IC4H7 + OH', [1.050000e+12, 0.7, 5884.0]) + +# Reaction 1567 +reaction('IC4H8 + HO2 <=> IC4H7 + H2O2', [2.920000e-01, 4.12, 12802.0]) + +# Reaction 1568 +reaction('IC4H8 + CH3 <=> IC4H7 + CH4', [3.200000e+12, 0.0, 10000.0]) + +# Reaction 1569 +reaction('IC4H8 + CH3O <=> IC4H7 + CH3OH', [1.680000e+11, 0.0, 2600.0]) + +# Reaction 1570 +reaction('IC4H8 + C3H5-A <=> IC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) + +# Reaction 1571 +reaction('IC4H8 + C3H5-S <=> IC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) + +# Reaction 1572 +reaction('IC4H8 + C3H5-T <=> IC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) + +# Reaction 1573 +reaction('IC4H8 + CH3O2 <=> IC4H7 + CH3O2H', [1.540000e-01, 4.403, 13547.2]) + +# Reaction 1574 +reaction('IC4H8 + CH3CO3 <=> IC4H7 + CH3CO3H', [1.540000e-01, 4.403, 13547.2]) + +# Reaction 1575 +reaction('IC4H8 + O2CHO <=> IC4H7 + HO2CHO', [1.928000e+04, 2.6, 13910.0]) + +# Reaction 1576 +reaction('IC4H8 + IC4H9O2 <=> IC4H7 + IC4H9O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1577 +reaction('IC4H8 + TC4H9O2 <=> IC4H7 + TC4H9O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1578 +reaction('IC4H8 + PC4H9O2 <=> IC4H7 + PC4H9O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1579 +reaction('IC4H8 + SC4H9O2 <=> IC4H7 + SC4H9O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1580 +reaction('IC4H8 + IC3H7O2 <=> IC4H7 + IC3H7O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1581 +reaction('IC4H8 + NC3H7O2 <=> IC4H7 + NC3H7O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1582 +reaction('IC4H8 + IC4H7O2 <=> IC4H7 + IC4H7OOH', [1.460000e-01, 4.12, 12802.0]) + +# Reaction 1583 +reaction('IC4H8 + IC4H7O <=> IC4H7 + IC4H7OH', [2.700000e+11, 0.0, 4000.0]) + +# Reaction 1584 +reaction('IC4H8 + CH2CCH2OH <=> IC4H7 + C3H5OH', [7.940000e+11, 0.0, 20500.0]) + +# Reaction 1585 +reaction('IC4H8 + OH <=> IC4H7-I1 + H2O', [1.093009e+04, 2.81477, 1114.1999]) + +# Reaction 1586 +reaction('IC4H8 + O2 <=> IC4H7-I1 + HO2', [2.000000e+13, 0.0, 62270.0]) + +# Reaction 1587 +reaction('IC4H8 + H <=> IC4H7-I1 + H2', [8.621000e+02, 3.25, 12166.98]) + +# Reaction 1588 +reaction('IC4H8 + O <=> IC4H7-I1 + OH', [1.200000e+11, 0.7, 8959.1]) + +# Reaction 1589 +reaction('IC4H8 + HO2 <=> IC4H7-I1 + H2O2', [9.703894e+04, 2.54892, 24733.172]) + +# Reaction 1590 +reaction('IC4H8 + CH3 <=> IC4H7-I1 + CH4', [2.000000e+12, 0.0, 15000.0]) + +# Reaction 1591 +pdep_arrhenius('IC4H7 <=> IC4H7-I1', + [(0.1, 'atm'), 1.300000e+55, -14.53, 73800.0], + [(1.0, 'atm'), 5.000000e+51, -13.02, 73300.0], + [(10.0, 'atm'), 9.700000e+48, -11.73, 73700.0], + [(100.0, 'atm'), 4.860000e+44, -9.84, 73400.0]) + +# Reaction 1592 +reaction('C3H4-A + CH3 <=> IC4H7', [4.020970e+04, 2.5, 8847.5]) + +# Reaction 1593 +pdep_arrhenius('IC4H7 + HO2 <=> IC4H7O + OH', + [(0.01, 'atm'), 1.020000e+13, -0.158, -1417.0], + [(0.1, 'atm'), 4.980000e+14, -0.642, -349.1], + [(1.0, 'atm'), 7.770000e+17, -1.52, 2379.2], + [(10.0, 'atm'), 2.930000e+15, -0.684, 3615.3], + [(100.0, 'atm'), 1.640000e+04, 2.74, 1144.4]) + +# Reaction 1594 +pdep_arrhenius('IC4H7 + HO2 <=> IC4H7OOH', + [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], + [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], + [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], + [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], + [(100.0, 'atm'), 1.440000e+32, -6.01, 6053.6]) + +# Reaction 1595 +pdep_arrhenius('IC4H7 + HO2 <=> IC3H5CHO + H2O', + [(0.01, 'atm'), 1.090000e+00, 3.01, -3421.1], + [(0.1, 'atm'), 6.350000e+01, 2.5, -2341.4], + [(1.0, 'atm'), 6.050000e+05, 1.39, 595.1], + [(10.0, 'atm'), 3.100000e+05, 1.59, 2677.6], + [(100.0, 'atm'), 5.070000e-05, 4.59, 927.5]) + +# Reaction 1596 +pdep_arrhenius('IC4H7OOH <=> IC3H5CHO + H2O', + [(0.01, 'atm'), 1.990000e+50, -12.7, 53531.9], + [(0.1, 'atm'), 4.720000e+47, -11.5, 54360.9], + [(1.0, 'atm'), 1.500000e+40, -8.84, 53179.2], + [(10.0, 'atm'), 2.540000e+28, -5.0, 49919.4], + [(100.0, 'atm'), 1.480000e+16, -1.12, 45949.3]) + +# Reaction 1597 +pdep_arrhenius('IC4H7OOH <=> IC4H7O + OH', + [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], + [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], + [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], + [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], + [(100.0, 'atm'), 1.280000e+27, -3.61, 46333.1]) + +# Reaction 1598 +pdep_arrhenius('IC4H7O <=> C3H5-T + CH2O', + [(0.001, 'atm'), 7.260000e+06, 0.182, 17815.5], + [(0.01, 'atm'), 6.970000e+16, -2.5, 20878.7], + [(0.1, 'atm'), 6.640000e+23, -4.23, 23565.0], + [(1.0, 'atm'), 1.070000e+26, -4.56, 24622.9], + [(10.0, 'atm'), 6.500000e+29, -5.37, 26645.0], + [(100.0, 'atm'), 4.630000e+31, -5.59, 28915.3], + [(1000.0, 'atm'), 8.520000e+25, -3.61, 27863.4]) + +# Reaction 1599 +pdep_arrhenius('IC4H7O <=> IC3H5OCH2', + [(0.001, 'atm'), 3.170000e+20, -4.15, 12121.3], + [(0.01, 'atm'), 4.790000e+24, -5.03, 14606.1], + [(0.1, 'atm'), 1.900000e+26, -5.16, 16124.4], + [(1.0, 'atm'), 1.510000e+28, -5.4, 18165.4], + [(10.0, 'atm'), 2.420000e+28, -5.17, 19691.2], + [(100.0, 'atm'), 5.570000e+24, -3.86, 19395.2], + [(1000.0, 'atm'), 1.350000e+18, -1.73, 17386.5]) + +# Reaction 1600 +pdep_arrhenius('IC4H7O <=> IC3H6CHO', + [(0.001, 'atm'), 5.250000e-49, 15.5, -15639.9], + [(0.01, 'atm'), 1.460000e-88, 27.6, -35995.0], + [(0.1, 'atm'), 4.440000e-22, 8.38, -3819.0], + [(1.0, 'atm'), 6.230000e+12, -1.44, 10829.2], + [(10.0, 'atm'), 3.480000e+42, -9.91, 25297.9], + [(100.0, 'atm'), 1.880000e+38, -8.16, 25974.5], + [(1000.0, 'atm'), 1.670000e+21, -2.74, 20337.7]) + +# Reaction 1601 +pdep_arrhenius('IC4H7O <=> IC3H5CHO + H', + [(0.001, 'atm'), 3.000000e+15, -2.31, 14667.9], + [(0.01, 'atm'), 1.500000e+22, -3.96, 18283.0], + [(0.1, 'atm'), 1.950000e+23, -3.99, 19143.3], + [(1.0, 'atm'), 1.150000e+25, -4.24, 20311.2], + [(10.0, 'atm'), 1.760000e+28, -4.89, 22765.2], + [(100.0, 'atm'), 1.410000e+27, -4.28, 23770.6], + [(1000.0, 'atm'), 2.570000e+20, -2.06, 22040.1]) + +# Reaction 1602 +pdep_arrhenius('IC4H7O <=> C3H6 + HCO', + [(0.001, 'atm'), 6.620000e+16, -2.84, 13197.0], + [(0.01, 'atm'), 1.260000e+20, -3.53, 15469.2], + [(0.1, 'atm'), 2.130000e+21, -3.64, 16584.5], + [(1.0, 'atm'), 1.070000e+24, -4.16, 18985.0], + [(10.0, 'atm'), 8.420000e+25, -4.4, 22382.6], + [(100.0, 'atm'), 1.860000e+21, -2.73, 23658.8], + [(1000.0, 'atm'), 4.750000e+08, 1.14, 20922.5]) + +# Reaction 1603 +pdep_arrhenius('IC3H5OCH2 <=> C3H5-T + CH2O', + [(0.001, 'atm'), 3.300000e+09, -0.638, 19747.8], + [(0.01, 'atm'), 3.360000e+21, -3.9, 23945.2], + [(0.1, 'atm'), 2.910000e+29, -5.9, 27249.7], + [(1.0, 'atm'), 1.830000e+34, -6.94, 30690.4], + [(10.0, 'atm'), 9.720000e+33, -6.5, 33002.5], + [(100.0, 'atm'), 2.680000e+27, -4.26, 33305.6], + [(1000.0, 'atm'), 8.810000e+14, -0.326, 31553.1]) + +# Reaction 1604 +pdep_arrhenius('IC3H5OCH2 <=> IC3H6CHO', + [(0.001, 'atm'), 8.010000e-92, 27.8, -37321.2], + [(0.01, 'atm'), 7.780000e-11, 3.7, -2766.9], + [(0.1, 'atm'), 5.110000e+15, -2.76, 15937.6], + [(1.0, 'atm'), 4.480000e+25, -5.2, 21532.2], + [(10.0, 'atm'), 3.970000e+34, -7.41, 28116.9], + [(100.0, 'atm'), 5.620000e+22, -3.56, 25806.7], + [(1000.0, 'atm'), 2.510000e+20, -2.63, 29288.4]) + +# Reaction 1605 +pdep_arrhenius('IC3H5OCH2 <=> IC3H5CHO + H', + [(0.001, 'atm'), 4.930000e+24, -5.05, 20108.4], + [(0.01, 'atm'), 2.140000e+28, -5.8, 22219.4], + [(0.1, 'atm'), 1.930000e+32, -6.64, 25108.2], + [(1.0, 'atm'), 8.600000e+34, -7.11, 28209.1], + [(10.0, 'atm'), 2.170000e+34, -6.64, 30647.6], + [(100.0, 'atm'), 4.170000e+28, -4.71, 31231.9], + [(1000.0, 'atm'), 3.980000e+18, -1.62, 30129.8]) + +# Reaction 1606 +pdep_arrhenius('IC3H5OCH2 <=> C3H6 + HCO', + [(0.001, 'atm'), 8.230000e+26, -5.84, 19356.9], + [(0.01, 'atm'), 1.320000e+29, -6.21, 21293.6], + [(0.1, 'atm'), 3.470000e+32, -6.96, 24197.3], + [(1.0, 'atm'), 1.440000e+36, -7.76, 28007.8], + [(10.0, 'atm'), 9.720000e+37, -8.02, 32394.6], + [(100.0, 'atm'), 2.430000e+31, -5.81, 34295.8], + [(1000.0, 'atm'), 3.730000e+14, -0.726, 32008.3]) + +# Reaction 1607 +pdep_arrhenius('IC3H6CHO <=> C3H5-T + CH2O', + [(0.001, 'atm'), 6.890000e-69, 21.5, 2638.0], + [(0.01, 'atm'), 5.340000e-33, 11.1, 16749.1], + [(0.1, 'atm'), 6.110000e+26, -6.01, 44116.7], + [(1.0, 'atm'), 8.040000e+35, -8.31, 46919.7], + [(10.0, 'atm'), 5.520000e+40, -9.19, 50508.7], + [(100.0, 'atm'), 5.850000e+35, -7.18, 52038.4], + [(1000.0, 'atm'), 1.930000e+19, -1.94, 48440.0]) + +# Reaction 1608 +pdep_arrhenius('IC3H6CHO <=> IC3H5CHO + H', + [(0.001, 'atm'), 1.610000e+10, -1.24, 32371.3], + [(0.01, 'atm'), 5.840000e+15, -2.61, 32878.4], + [(0.1, 'atm'), 3.640000e+23, -4.6, 34275.3], + [(1.0, 'atm'), 7.580000e+31, -6.63, 37895.4], + [(10.0, 'atm'), 2.860000e+32, -6.3, 39990.7], + [(100.0, 'atm'), 1.570000e+23, -3.14, 38011.7], + [(1000.0, 'atm'), 4.520000e+12, 0.214, 34570.5]) + +# Reaction 1609 +pdep_arrhenius('IC3H6CHO <=> C3H6 + HCO', + [(0.001, 'atm'), 2.900000e+32, -7.24, 25687.5], + [(0.01, 'atm'), 5.300000e+33, -7.28, 27100.6], + [(0.1, 'atm'), 2.000000e+35, -7.41, 29027.3], + [(1.0, 'atm'), 1.010000e+34, -6.7, 30018.1], + [(10.0, 'atm'), 9.760000e+27, -4.63, 28923.9], + [(100.0, 'atm'), 2.110000e+19, -1.85, 26239.8], + [(1000.0, 'atm'), 1.590000e+13, 0.063, 24086.3]) + +# Reaction 1610 +pdep_arrhenius('C3H5-T + CH2O <=> IC3H5CHO + H', + [(0.001, 'atm'), 2.600000e+04, 2.26, 1510.3], + [(0.01, 'atm'), 5.130000e+04, 2.17, 1675.5], + [(0.1, 'atm'), 3.990000e+05, 1.91, 2218.3], + [(1.0, 'atm'), 1.750000e+07, 1.45, 3428.0], + [(10.0, 'atm'), 1.350000e+09, 0.933, 5173.0], + [(100.0, 'atm'), 2.240000e+11, 0.357, 8001.3], + [(1000.0, 'atm'), 6.010000e+05, 2.09, 7895.6]) + +# Reaction 1611 +pdep_arrhenius('C3H5-T + CH2O <=> C3H6 + HCO', + [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2], + [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9], + [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2], + [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2], + [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3], + [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7], + [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8]) + +# Reaction 1612 +pdep_arrhenius('IC4H7 + CH3O2 <=> IC4H7O + CH3O', + [(0.01, 'atm'), 3.330000e+12, -0.158, -1417.0], + [(0.1, 'atm'), 1.660000e+14, -0.642, -349.1], + [(1.0, 'atm'), 2.595000e+17, -1.52, 2379.2], + [(10.0, 'atm'), 9.780000e+14, -0.684, 3615.3], + [(100.0, 'atm'), 5.470000e+03, 2.74, 1144.4]) + +# Reaction 1613 +pdep_arrhenius('IC4H7 + CH3O2 <=> IC4H7OOCH3', + [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], + [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], + [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], + [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], + [(100.0, 'atm'), 3.400000e+29, -5.28, 4539.8]) + +# Reaction 1614 +pdep_arrhenius('IC4H7OOCH3 <=> IC4H7O + CH3O', + [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], + [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], + [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], + [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], + [(100.0, 'atm'), 2.560000e+27, -3.61, 46333.1]) + +# Reaction 1615 +pdep_arrhenius('IC4H7 + IC4H7O2 <=> IC4H7O + IC4H7O', + [(0.01, 'atm'), 2.550000e+12, -0.158, -1417.0], + [(0.1, 'atm'), 1.250000e+14, -0.642, -349.1], + [(1.0, 'atm'), 1.940000e+17, -1.52, 2379.2], + [(10.0, 'atm'), 7.330000e+14, -0.684, 3615.3], + [(100.0, 'atm'), 4.100000e+03, 2.74, 1144.4]) + +# Reaction 1616 +pdep_arrhenius('IC4H7 + IC4H7O2 <=> IC4H7OOIC4H7', + [(0.01, 'atm'), 4.780000e+30, -7.23, 1336.2], + [(0.1, 'atm'), 1.580000e+42, -10.3, 5568.9], + [(1.0, 'atm'), 2.580000e+44, -10.6, 7851.5], + [(10.0, 'atm'), 6.980000e+36, -7.92, 6497.9], + [(100.0, 'atm'), 3.600000e+31, -6.01, 6053.6]) + +# Reaction 1617 +pdep_arrhenius('IC4H7OOIC4H7 <=> IC4H7O + IC4H7O', + [(0.01, 'atm'), 3.730000e+57, -13.9, 54266.9], + [(0.1, 'atm'), 4.500000e+53, -12.4, 54193.8], + [(1.0, 'atm'), 8.400000e+45, -9.81, 52468.5], + [(10.0, 'atm'), 5.980000e+35, -6.54, 49429.0], + [(100.0, 'atm'), 3.200000e+26, -3.61, 46333.1]) + +# Reaction 1618 +reaction('IC4H7 + NC3H7O2 <=> IC4H7O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1619 +reaction('IC4H7 + PC4H9O2 <=> IC4H7O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1620 +reaction('IC4H7 + SC4H9O2 <=> IC4H7O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1621 +reaction('IC4H7 + IC3H7O2 <=> IC4H7O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1622 +reaction('IC4H7 + TC4H9O2 <=> IC4H7O + TC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1623 +reaction('IC4H7-I1 + H <=> C3H4-A + CH4', [3.333000e+12, 0.0, 0.0]) + +# Reaction 1624 +reaction('IC4H7-I1 + H <=> C3H4-P + CH4', [3.340000e+12, 0.0, 0.0]) + +# Reaction 1625 +reaction('IC4H7-I1 + O <=> C3H6 + HCO', [6.000000e+13, 0.0, 0.0]) + +# Reaction 1626 +reaction('IC4H7-I1 + OH => C3H6 + HCO + H', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1627 +reaction('IC4H7-I1 + HO2 => C3H6 + HCO + OH', [2.000000e+13, 0.0, 0.0]) + +# Reaction 1628 +reaction('IC4H7-I1 + HCO <=> IC4H8 + CO', [9.000000e+13, 0.0, 0.0]) + +# Reaction 1629 +reaction('IC4H7-I1 + CH3 <=> C3H4-P + C2H6', [1.000000e+11, 0.0, 0.0]) + +# Reaction 1630 +reaction('IC4H7 + O <=> IC3H5CHO + H', [6.030000e+13, 0.0, 0.0]) + +# Reaction 1631 +reaction('IC4H7-I1 + O2 <=> CH3COCH3 + HCO', [3.100000e+31, -5.944, 5748.4]) + +# Reaction 1632 +reaction('IC4H7-I1 + O2 <=> TC3H6CHO + O', [5.380000e+18, -2.14, 5142.9]) + +# Reaction 1633 +reaction('IC4H7-I1 + O2 <=> IC3H5CHO + OH', [2.700000e+19, -2.14, 5142.9]) + +# Reaction 1634 +reaction('IC4H7 + O2 <=> IC4H7O2', [1.090000e+10, 0.56725, 2290.0]) + +# Reaction 1635 +reaction('IC4H7O2 <=> IC4H6OOH-I', [1.410000e+05, 1.83586, 19820.0]) + +# Reaction 1636 +reaction('IC4H7O2 <=> CCYCCOOC-T1', [1.190000e+08, 0.80412, 28020.0]) + +# Reaction 1637 +reaction('IC4H7O2 <=> C2CYCOOC-I1', [1.070000e+08, 0.89161, 29720.0]) + +# Reaction 1638 +reaction('IC4H7O2 <=> IC4H7O + O', [1.820000e+14, 0.0, 60620.0]) + +# Reaction 1639 +reaction('IC4H7O2 <=> IC3H5CHO + OH', [1.520000e+09, 1.02524, 39460.0]) + +# Reaction 1640 +reaction('IC4H6OOH-I <=> CVCYCCOC + OH', [6.820000e+12, -0.34545, 42140.0]) + +# Reaction 1641 +reaction('IC4H6OOH-I <=> C3H4-A + CH2O2H', [1.180000e+12, 0.91203, 51390.0]) + +# Reaction 1642 +reaction('IC4H6OOH-I <=> IC3H5CHO + OH', [2.420000e+09, 0.8739, 54090.0]) + +# Reaction 1643 +reaction('CCYCCOOC-T1 <=> CCYC2OCO', [4.560000e+11, 0.92729, 17470.0]) + +# Reaction 1644 +reaction('CCYCCOOC-T1 <=> CCYCCOOC-I2', [3.560000e+13, 0.0, 38820.0]) + +# Reaction 1645 +reaction('CCYCCOOC-I2 <=> CHOIC3H6O', [3.190000e+14, 0.0, 3000.0]) + +# Reaction 1646 +reaction('C2CYCOOC-I1 <=> IC3H5OOCH2', [4.410000e+13, -0.22618, 18500.0]) + +# Reaction 1647 +reaction('IC3H5OOCH2 <=> CH3COCH2 + CH2O', [1.410000e+10, 0.0, 1000.0]) + +# Reaction 1648 +reaction('CHOIC3H6O <=> CH3CHCHO + CH2O', [4.300000e+12, 0.0, 9780.0]) + +# Reaction 1649 +reaction('CCYC2OCO <=> CCYCCO-T1 + CH2O', [1.740000e+13, 0.0, 18150.0]) + +# Reaction 1650 +reaction('C2CYCOOC-I1 <=> CCYC2OCO', [1.210000e+13, 0.1018, 20320.0]) + +# Reaction 1651 +reaction('IC4H7O2 + IC4H7O2 => IC4H7O + IC4H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1652 +pdep_arrhenius('IC4H8 + H <=> IC4H9', + [(0.0013, 'atm'), 7.990000e+81, -23.161, 22239.0], + [(0.04, 'atm'), 4.240000e+68, -18.427, 19665.0], + [(1.0, 'atm'), 1.040000e+49, -11.5, 15359.0], + [(10.0, 'atm'), 6.200000e+41, -8.892, 14637.0], + [(100.0, 'atm'), 4.220000e+27, -4.39, 9345.8], + options='duplicate') + +# Reaction 1653 +pdep_arrhenius('IC4H8 + H <=> IC4H9', + [(0.0013, 'atm'), 1.850000e+26, -5.83, 3865.8], + [(0.04, 'atm'), 2.820000e+30, -6.49, 5470.8], + [(1.0, 'atm'), 3.780000e+28, -5.57, 5625.1], + [(10.0, 'atm'), 1.460000e+25, -4.28, 5247.8], + options='duplicate') + +# Reaction 1654 +pdep_arrhenius('IC4H8 + H <=> TC4H9', + [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4], + [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0], + [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0], + [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0], + [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0], + options='duplicate') + +# Reaction 1655 +pdep_arrhenius('IC4H8 + H <=> TC4H9', + [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0], + [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9], + [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4], + [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3], + [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0], + options='duplicate') + +# Reaction 1656 +pdep_arrhenius('IC4H8 + H <=> C3H6 + CH3', + [(0.0013, 'atm'), 5.130000e+08, 1.35, 2542.0], + [(0.04, 'atm'), 2.630000e+10, 0.87, 3599.6], + [(1.0, 'atm'), 8.900000e+11, 0.47, 5431.1], + [(10.0, 'atm'), 3.080000e+22, -2.6, 12898.0], + [(100.0, 'atm'), 4.400000e+22, -2.42, 16500.0], + options='duplicate') + +# Reaction 1657 +pdep_arrhenius('IC4H8 + H <=> C3H6 + CH3', + [(0.0013, 'atm'), 7.700000e+02, 1.35, 2542.0], + [(0.04, 'atm'), 3.940000e+04, 0.87, 3599.6], + [(1.0, 'atm'), 1.340000e+06, 0.47, 5431.1], + [(10.0, 'atm'), 4.130000e+04, 2.52, 3679.1], + [(100.0, 'atm'), 8.370000e+02, 2.91, 3980.9], + options='duplicate') + +# Reaction 1658 +reaction('IC4H8 + HO2 <=> TC4H9O2', [1.040000e-01, 3.45, 4338.0]) + +# Reaction 1659 +reaction('IC4H8 + HO2 <=> IC4H8O2H-T', [1.640000e+04, 2.43, 8300.0]) + +# Reaction 1660 +pdep_arrhenius('IC4H8 + HO2 <=> TC4H8O2H-I', + [(0.013, 'atm'), 6.670000e+14, -2.14, 14188.0], + [(0.9869, 'atm'), 6.250000e+06, 0.64, 9073.0], + [(9.869, 'atm'), 7.960000e+06, 0.82, 8771.0], + [(98.69, 'atm'), 2.050000e+13, -0.82, 12919.0]) + +# Reaction 1661 +pdep_arrhenius('IC4H8 + HO2 <=> IC4H8O + OH', + [(0.013, 'atm'), 1.180000e+04, 2.29, 11321.0], + [(0.9869, 'atm'), 5.300000e+04, 2.1, 11797.0], + [(9.869, 'atm'), 1.470000e+09, 0.83, 14808.0], + [(98.69, 'atm'), 1.960000e+17, -1.45, 21195.0]) + +# Reaction 1662 +pdep_arrhenius('TC4H8O2H-I <=> IC4H8O + OH', + [(0.013, 'atm'), 5.230000e+17, -2.97, 8215.0], + [(0.9869, 'atm'), 4.390000e+22, -3.9, 11424.0], + [(9.869, 'atm'), 4.000000e+25, -4.5, 13952.0], + [(98.69, 'atm'), 1.210000e+27, -4.66, 16324.0]) + +# Reaction 1663 +reaction('IC4H8 + O <=> IC3H7 + HCO', [7.450000e+06, 1.88, 183.0]) + +# Reaction 1664 +reaction('IC4H8 + O => CH2CO + CH3 + CH3', [3.050000e+06, 1.88, 183.0]) + +# Reaction 1665 +reaction('IC4H8 + O => IC3H6CO + H + H', [3.050000e+06, 1.88, 183.0]) + +# Reaction 1666 +pdep_arrhenius('IC4H8 + OH <=> IC4H7OH + H', + [(0.0013, 'atm'), 2.670000e+13, 0.05, 10611.0], + [(0.01, 'atm'), 2.750000e+13, 0.05, 10623.0], + [(0.013, 'atm'), 2.870000e+13, 0.04, 10634.0], + [(0.025, 'atm'), 1.590000e+14, -0.16, 11125.0], + [(0.1, 'atm'), 3.100000e+14, -0.22, 11407.0], + [(0.1315, 'atm'), 3.780000e+14, -0.24, 11458.0], + [(1.0, 'atm'), 9.150000e+07, 1.42, 10087.0], + [(10.0, 'atm'), 3.660000e+05, 2.14, 10410.0], + [(100.0, 'atm'), 8.190000e+02, 2.84, 10481.0]) + +# Reaction 1667 +pdep_arrhenius('IC4H8 + OH <=> SC3H5OH + CH3', + [(0.0013, 'atm'), 5.160000e+05, 1.65, 1233.0], + [(0.01, 'atm'), 7.280000e+03, 2.1, 1162.0], + [(0.013, 'atm'), 8.160000e+02, 2.48, 1128.0], + [(0.025, 'atm'), 1.150000e+02, 2.8, 1152.0], + [(0.1, 'atm'), 5.600000e+00, 3.21, 1208.0], + [(0.1315, 'atm'), 3.080000e+00, 3.29, 1216.0], + [(1.0, 'atm'), 4.520000e+03, 2.5, 3238.0], + [(10.0, 'atm'), 9.640000e+18, -1.74, 13107.0], + [(100.0, 'atm'), 1.320000e-01, 3.7, 3665.0]) + +# Reaction 1668 +pdep_arrhenius('IC4H8 + OH <=> IC3H5OH + CH3', + [(0.0013, 'atm'), 2.060000e+06, 1.65, 1233.0], + [(0.01, 'atm'), 2.910000e+04, 2.1, 1162.0], + [(0.013, 'atm'), 3.260000e+03, 2.48, 1128.0], + [(0.025, 'atm'), 4.610000e+02, 2.8, 1152.0], + [(0.1, 'atm'), 2.240000e+01, 3.21, 1208.0], + [(0.1315, 'atm'), 1.230000e+01, 3.29, 1216.0], + [(1.0, 'atm'), 1.810000e+04, 2.5, 3238.0], + [(10.0, 'atm'), 3.860000e+19, -1.74, 13107.0], + [(100.0, 'atm'), 5.280000e-01, 3.7, 3665.0]) + +# Reaction 1669 +pdep_arrhenius('IC4H8 + OH <=> SC4H7OH-I + H', + [(0.0013, 'atm'), 2.870000e+00, 2.92, 625.0], + [(0.01, 'atm'), 4.840000e-01, 2.98, 704.0], + [(0.013, 'atm'), 3.130000e-01, 3.04, 721.0], + [(0.025, 'atm'), 9.330000e-03, 3.62, 677.0], + [(0.1, 'atm'), 4.640000e-05, 4.48, 687.0], + [(0.1315, 'atm'), 2.710000e-05, 4.56, 707.0], + [(1.0, 'atm'), 7.650000e-07, 5.05, 874.0], + [(10.0, 'atm'), 2.640000e+15, -0.8, 12728.0], + [(100.0, 'atm'), 4.870000e-04, 4.32, 4020.0]) + +# Reaction 1670 +pdep_arrhenius('IC4H8 + OH <=> CH3COCH3 + CH3', + [(0.0013, 'atm'), 6.930000e+05, 1.49, -536.0], + [(0.01, 'atm'), 5.940000e+03, 2.01, -560.0], + [(0.013, 'atm'), 1.100000e+03, 2.22, -680.0], + [(0.025, 'atm'), 1.070000e+02, 2.5, -759.0], + [(0.1, 'atm'), 7.830000e-01, 3.1, -919.0], + [(0.1315, 'atm'), 3.070000e-01, 3.22, -946.0], + [(1.0, 'atm'), 3.160000e-04, 4.05, -1144.0], + [(10.0, 'atm'), 7.590000e-06, 4.49, -680.0], + [(100.0, 'atm'), 5.450000e-05, 4.22, 1141.0]) + +# Reaction 1671 +pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-IT', + [(0.0013, 'atm'), 2.300000e+78, -20.7, 32402.0], + [(0.01, 'atm'), 2.740000e+77, -20.0, 33874.0], + [(0.013, 'atm'), 1.070000e+76, -19.58, 32874.0], + [(0.025, 'atm'), 3.680000e+73, -18.79, 31361.0], + [(0.1, 'atm'), 1.040000e+68, -17.01, 27909.0], + [(0.1315, 'atm'), 7.230000e+66, -16.64, 27162.0], + [(1.0, 'atm'), 1.950000e+59, -14.17, 23079.0], + [(10.0, 'atm'), 7.580000e+53, -12.23, 22976.0], + [(100.0, 'atm'), 1.430000e+48, -10.23, 23772.0], + options='duplicate') + +# Reaction 1672 +pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-IT', + [(0.0013, 'atm'), 6.410000e+59, -15.84, 11594.0], + [(0.01, 'atm'), 7.280000e+59, -15.51, 12898.0], + [(0.013, 'atm'), 2.790000e+59, -15.34, 12913.0], + [(0.025, 'atm'), 2.650000e+58, -14.93, 12936.0], + [(0.1, 'atm'), 1.350000e+56, -14.04, 12945.0], + [(0.1315, 'atm'), 3.980000e+55, -13.85, 12887.0], + [(1.0, 'atm'), 1.550000e+50, -12.04, 11493.0], + [(10.0, 'atm'), 6.410000e+41, -9.35, 8921.0], + [(100.0, 'atm'), 2.300000e+32, -6.31, 6088.0], + options='duplicate') + +# Reaction 1673 +pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-TI', + [(0.0013, 'atm'), 2.140000e+59, -15.84, 11594.0], + [(0.01, 'atm'), 2.430000e+59, -15.51, 12898.0], + [(0.013, 'atm'), 9.300000e+58, -15.34, 12913.0], + [(0.025, 'atm'), 8.830000e+57, -14.93, 12936.0], + [(0.1, 'atm'), 4.500000e+55, -14.04, 12945.0], + [(0.1315, 'atm'), 1.330000e+55, -13.85, 12887.0], + [(1.0, 'atm'), 5.180000e+49, -12.04, 11493.0], + [(10.0, 'atm'), 2.140000e+41, -9.35, 8921.0], + [(100.0, 'atm'), 7.650000e+31, -6.31, 6088.0], + options='duplicate') + +# Reaction 1674 +pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-TI', + [(0.0013, 'atm'), 7.680000e+77, -20.7, 32402.0], + [(0.01, 'atm'), 9.130000e+76, -20.0, 33874.0], + [(0.013, 'atm'), 3.550000e+75, -19.58, 32874.0], + [(0.025, 'atm'), 1.230000e+73, -18.79, 31361.0], + [(0.1, 'atm'), 3.450000e+67, -17.01, 27909.0], + [(0.1315, 'atm'), 2.410000e+66, -16.64, 27162.0], + [(1.0, 'atm'), 6.500000e+58, -14.17, 23079.0], + [(10.0, 'atm'), 2.530000e+53, -12.23, 22976.0], + [(100.0, 'atm'), 4.780000e+47, -10.23, 23772.0], + options='duplicate') + +# Reaction 1675 +falloff_reaction('C3H5-A + CH3 (+ M) <=> C4H8-1 (+ M)', + kf=[1.000000e+14, -0.32, -262.3], + kf0=[3.910000e+60, -12.81, 6250.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.4)) + +# Reaction 1676 +falloff_reaction('C2H5 + C2H3 (+ M) <=> C4H8-1 (+ M)', + kf=[1.500000e+13, 0.0, 0.0], + kf0=[1.550000e+56, -11.79, 8984.5], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.198, T3=2277.9, T1=60000.0, T2=5723.2)) + +# Reaction 1677 +falloff_reaction('C4H71-4 + H (+ M) <=> C4H8-1 (+ M)', + kf=[3.600000e+13, 0.0, 0.0], + kf0=[3.010000e+48, -9.32, 5833.6], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) + +# Reaction 1678 +reaction('C4H71-3 + H <=> C4H8-1', [5.000000e+13, 0.0, 5000.0]) + +# Reaction 1679 +reaction('C4H8-1 + OH <=> C4H71-1 + H2O', [6.930000e+06, 1.92, 4962.04]) + +# Reaction 1680 +reaction('C4H8-1 + HO2 <=> C4H71-1 + H2O2', [9.570000e+02, 3.059, 20798.6]) + +# Reaction 1681 +reaction('C4H8-1 + H <=> C4H71-1 + H2', [2.630000e+04, 2.83, 12050.0], + options='duplicate') + +# Reaction 1682 +reaction('C4H8-1 + H <=> C4H71-1 + H2', [2.230000e+04, 2.85, 11710.0], + options='duplicate') + +# Reaction 1683 +reaction('C4H8-1 + O <=> C4H71-1 + OH', [1.200000e+11, 0.7, 8959.1]) + +# Reaction 1684 +reaction('C4H8-1 + O2 <=> C4H71-1 + HO2', [2.000000e+13, 0.0, 62270.0]) + +# Reaction 1685 +reaction('C4H8-1 + CH3 <=> C4H71-1 + CH4', [1.348000e+00, 3.5, 12850.0]) + +# Reaction 1686 +reaction('C4H8-1 + OH <=> C4H71-2 + H2O', [3.000000e+06, 1.97, 2847.66]) + +# Reaction 1687 +reaction('C4H8-1 + HO2 <=> C4H71-2 + H2O2', [1.560000e+04, 2.82, 24427.9]) + +# Reaction 1688 +reaction('C4H8-1 + H <=> C4H71-2 + H2', [2.370000e+04, 2.85, 8917.0]) + +# Reaction 1689 +reaction('C4H8-1 + O <=> C4H71-2 + OH', [6.030000e+10, 0.7, 7632.0]) + +# Reaction 1690 +reaction('C4H8-1 + O2 <=> C4H71-2 + HO2', [1.000000e+13, 0.0, 58770.0]) + +# Reaction 1691 +reaction('C4H8-1 + CH3 <=> C4H71-2 + CH4', [8.400000e-01, 3.5, 11660.0]) + +# Reaction 1692 +reaction('C4H8-1 + OH <=> C4H71-3 + H2O', [7.769000e+05, 2.2, -437.18]) + +# Reaction 1693 +reaction('C4H8-1 + HO2 <=> C4H71-3 + H2O2', [7.820000e-01, 3.97, 11702.0]) + +# Reaction 1694 +reaction('C4H8-1 + H <=> C4H71-3 + H2', [2.420000e+03, 3.05, 1995.0]) + +# Reaction 1695 +reaction('C4H8-1 + O <=> C4H71-3 + OH', [1.750000e+11, 0.7, 5884.0]) + +# Reaction 1696 +reaction('C4H8-1 + O2 <=> C4H71-3 + HO2', [4.880000e+01, 3.48, 34800.0]) + +# Reaction 1697 +reaction('C4H8-1 + CH3 <=> C4H71-3 + CH4', [2.210000e+00, 3.5, 5675.0]) + +# Reaction 1698 +reaction('C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H', [2.700000e+04, 0.7, 5884.0]) + +# Reaction 1699 +reaction('C4H8-1 + CH3O <=> C4H71-3 + CH3OH', [4.000000e+01, 2.9, 8609.0]) + +# Reaction 1700 +reaction('C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H', [1.000000e+11, 0.0, 8000.0]) + +# Reaction 1701 +reaction('C4H8-1 + C3H5-A <=> C4H71-3 + C3H6', [7.900000e+10, 0.0, 12400.0]) + +# Reaction 1702 +reaction('C4H8-1 + C2H5O2 <=> C4H71-3 + C2H5O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1703 +reaction('C4H8-1 + NC3H7O2 <=> C4H71-3 + NC3H7O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1704 +reaction('C4H8-1 + IC3H7O2 <=> C4H71-3 + IC3H7O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1705 +reaction('C4H8-1 + PC4H9O2 <=> C4H71-3 + PC4H9O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1706 +reaction('C4H8-1 + SC4H9O2 <=> C4H71-3 + SC4H9O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1707 +reaction('C4H8-1 + IC4H9O2 <=> C4H71-3 + IC4H9O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1708 +reaction('C4H8-1 + TC4H9O2 <=> C4H71-3 + TC4H9O2H', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1709 +reaction('C4H8-1 + OH <=> C4H71-4 + H2O', [8.600000e+06, 2.03, 2623.1]) + +# Reaction 1710 +reaction('C4H8-1 + HO2 <=> C4H71-4 + H2O2', [4.080000e+01, 3.59, 17160.0]) + +# Reaction 1711 +reaction('C4H8-1 + H <=> C4H71-4 + H2', [3.840000e+04, 2.87, 6611.0]) + +# Reaction 1712 +reaction('C4H8-1 + O <=> C4H71-4 + OH', [1.130000e+14, 0.0, 7850.0]) + +# Reaction 1713 +reaction('C4H8-1 + O2 <=> C4H71-4 + HO2', [6.000000e+13, 0.0, 52340.0]) + +# Reaction 1714 +reaction('C4H8-1 + CH3 <=> C4H71-4 + CH4', [4.520000e-01, 3.65, 7154.0]) + +# Reaction 1715 +reaction('C4H8-1 + CH3O2 <=> C4H71-4 + CH3O2H', [2.380000e+03, 2.55, 16490.0]) + +# Reaction 1716 +reaction('C4H8-1 + CH3O <=> C4H71-4 + CH3OH', [2.170000e+11, 0.0, 6458.0]) + +# Reaction 1717 +reaction('C4H71-3 <=> C4H72-2', [6.760000e-23, 10.21, 41574.211]) + +# Reaction 1718 +pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', + [(0.001, 'atm'), 2.550000e+06, 1.93, 5564.0], + [(0.01, 'atm'), 5.560000e+06, 1.83, 5802.0], + [(0.1, 'atm'), 1.210000e+09, 1.18, 7472.0], + [(1.0, 'atm'), 9.470000e+16, -1.03, 13413.0], + [(10.0, 'atm'), 4.500000e+28, -4.24, 23618.0], + [(100.0, 'atm'), 7.020000e+32, -5.22, 31754.0], + options='duplicate') + +# Reaction 1719 +pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', + [(0.001, 'atm'), 3.450000e+07, 1.81, 2263.0], + [(0.01, 'atm'), 8.060000e+07, 1.71, 2522.0], + [(0.1, 'atm'), 1.180000e+10, 1.1, 4077.0], + [(1.0, 'atm'), 6.020000e+15, -0.49, 8452.0], + [(10.0, 'atm'), 7.580000e+21, -2.14, 14245.0], + [(100.0, 'atm'), 2.290000e+21, -1.87, 17243.0], + options='duplicate') + +# Reaction 1720 +pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', + [(0.001, 'atm'), 7.830000e+09, 1.17, 1442.0], + [(0.01, 'atm'), 3.390000e+10, 1.0, 1895.0], + [(0.1, 'atm'), 3.700000e+13, 0.14, 4127.0], + [(1.0, 'atm'), 4.570000e+19, -1.54, 9061.0], + [(10.0, 'atm'), 8.570000e+23, -2.66, 14140.0], + [(100.0, 'atm'), 1.320000e+20, -1.46, 15383.0], + options='duplicate') + +# Reaction 1721 +pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', + [(0.001, 'atm'), 1.800000e+06, 1.76, 5900.0], + [(0.01, 'atm'), 3.460000e+06, 1.68, 6100.0], + [(0.1, 'atm'), 4.020000e+08, 1.1, 7574.0], + [(1.0, 'atm'), 1.210000e+16, -0.99, 13175.0], + [(10.0, 'atm'), 7.140000e+27, -4.23, 23319.0], + [(100.0, 'atm'), 1.000000e+33, -5.49, 31922.0], + options='duplicate') + +# Reaction 1722 +pdep_arrhenius('C4H8-1 + H <=> PC4H9', + [(0.001, 'atm'), 1.350000e+15, -2.81, 1570.0], + [(0.01, 'atm'), 5.200000e+16, -2.97, 1992.0], + [(0.1, 'atm'), 1.910000e+21, -3.97, 4636.0], + [(1.0, 'atm'), 1.900000e+31, -6.46, 11968.0], + [(10.0, 'atm'), 2.100000e+40, -8.6, 21058.0], + [(100.0, 'atm'), 1.440000e+37, -7.21, 24896.0], + options='duplicate') + +# Reaction 1723 +pdep_arrhenius('C4H8-1 + H <=> PC4H9', + [(0.001, 'atm'), 4.330000e+20, -4.16, -263.0], + [(0.01, 'atm'), 1.780000e+22, -4.33, 186.0], + [(0.1, 'atm'), 1.980000e+26, -5.18, 2518.0], + [(1.0, 'atm'), 3.780000e+32, -6.63, 7265.0], + [(10.0, 'atm'), 8.790000e+34, -6.91, 10952.0], + [(100.0, 'atm'), 7.800000e+28, -4.79, 10355.0], + options='duplicate') + +# Reaction 1724 +pdep_arrhenius('C4H8-1 + H <=> SC4H9', + [(0.001, 'atm'), 4.070000e+22, -4.51, -771.0], + [(0.01, 'atm'), 3.900000e+24, -4.78, -34.0], + [(0.1, 'atm'), 2.030000e+29, -5.81, 2970.0], + [(1.0, 'atm'), 3.530000e+34, -6.95, 7525.0], + [(10.0, 'atm'), 1.190000e+34, -6.42, 9810.0], + [(100.0, 'atm'), 1.370000e+26, -3.79, 8012.0], + options='duplicate') + +# Reaction 1725 +pdep_arrhenius('C4H8-1 + H <=> SC4H9', + [(0.001, 'atm'), 3.520000e+12, -2.15, 1466.0], + [(0.01, 'atm'), 1.020000e+14, -2.28, 1799.0], + [(0.1, 'atm'), 1.160000e+18, -3.13, 4049.0], + [(1.0, 'atm'), 5.220000e+27, -5.53, 10963.0], + [(10.0, 'atm'), 4.330000e+37, -7.92, 20354.0], + [(100.0, 'atm'), 2.220000e+36, -7.06, 25203.0], + options='duplicate') + +# Reaction 1726 +pdep_arrhenius('C4H8-2 + H <=> C2H4 + C2H5', + [(0.001, 'atm'), 8.960000e+06, 1.86, 6209.0], + [(0.01, 'atm'), 1.920000e+07, 1.77, 6443.0], + [(0.1, 'atm'), 3.970000e+09, 1.11, 8097.0], + [(1.0, 'atm'), 3.010000e+17, -1.09, 14023.0], + [(10.0, 'atm'), 1.880000e+29, -4.33, 24297.0], + [(100.0, 'atm'), 5.150000e+33, -5.39, 32601.0]) + +# Reaction 1727 +pdep_arrhenius('C4H8-2 + H <=> C3H6 + CH3', + [(0.001, 'atm'), 6.390000e+09, 1.29, 1834.0], + [(0.01, 'atm'), 2.600000e+10, 1.12, 2267.0], + [(0.1, 'atm'), 2.480000e+13, 0.29, 4456.0], + [(1.0, 'atm'), 2.910000e+19, -1.39, 9365.0], + [(10.0, 'atm'), 6.130000e+23, -2.53, 14463.0], + [(100.0, 'atm'), 1.230000e+20, -1.35, 15762.0]) + +# Reaction 1728 +pdep_arrhenius('C4H8-2 + H <=> PC4H9', + [(0.001, 'atm'), 3.900000e+14, -2.55, 1729.0], + [(0.01, 'atm'), 1.410000e+16, -2.71, 2133.0], + [(0.1, 'atm'), 4.310000e+20, -3.69, 4719.0], + [(1.0, 'atm'), 4.030000e+30, -6.17, 12020.0], + [(10.0, 'atm'), 5.190000e+39, -8.33, 21137.0], + [(100.0, 'atm'), 5.170000e+36, -6.98, 25063.0]) + +# Reaction 1729 +pdep_arrhenius('C4H8-2 + H <=> SC4H9', + [(0.001, 'atm'), 8.340000e+21, -4.21, -602.0], + [(0.01, 'atm'), 6.790000e+23, -4.46, 82.0], + [(0.1, 'atm'), 2.850000e+28, -5.47, 3003.0], + [(1.0, 'atm'), 5.450000e+33, -6.61, 7559.0], + [(10.0, 'atm'), 2.330000e+33, -6.11, 9893.0], + [(100.0, 'atm'), 3.270000e+25, -3.51, 8145.0]) + +# Reaction 1730 +pdep_arrhenius('C4H8-1 + H <=> C4H8-2 + H', + [(0.001, 'atm'), 2.980000e+07, 1.86, 3575.0], + [(0.01, 'atm'), 6.110000e+07, 1.77, 3794.0], + [(0.1, 'atm'), 4.780000e+09, 1.24, 5152.0], + [(1.0, 'atm'), 1.020000e+15, -0.25, 9233.0], + [(10.0, 'atm'), 6.510000e+20, -1.82, 14806.0], + [(100.0, 'atm'), 4.440000e+19, -1.37, 17409.0], + options='duplicate') + +# Reaction 1731 +pdep_arrhenius('C4H8-1 + H <=> C4H8-2 + H', + [(0.001, 'atm'), 1.550000e+04, 2.32, 7049.0], + [(0.01, 'atm'), 2.360000e+04, 2.27, 7177.0], + [(0.1, 'atm'), 6.600000e+05, 1.86, 8201.0], + [(1.0, 'atm'), 1.150000e+12, 0.11, 12789.0], + [(10.0, 'atm'), 8.800000e+23, -3.17, 22546.0], + [(100.0, 'atm'), 3.720000e+31, -5.16, 32234.0], + options='duplicate') + +# Reaction 1732 +pdep_arrhenius('SC4H9 <=> PC4H9', + [(0.001, 'atm'), 9.600000e+37, -11.04, 38840.0], + [(0.01, 'atm'), 6.050000e+40, -11.26, 39461.0], + [(0.1, 'atm'), 1.640000e+47, -12.49, 43112.0], + [(1.0, 'atm'), 6.530000e+55, -14.27, 50351.0], + [(10.0, 'atm'), 2.130000e+56, -13.71, 54866.0], + [(100.0, 'atm'), 6.020000e+45, -10.07, 53399.0]) + +# Reaction 1733 +pdep_arrhenius('PC4H9 <=> C2H4 + C2H5', + [(0.001, 'atm'), 3.440000e+34, -8.1, 28397.0], + [(0.01, 'atm'), 1.110000e+39, -9.05, 31891.0], + [(0.1, 'atm'), 7.740000e+42, -9.78, 35771.0], + [(1.0, 'atm'), 7.470000e+43, -9.67, 38722.0], + [(10.0, 'atm'), 2.060000e+39, -7.97, 38955.0], + [(100.0, 'atm'), 1.480000e+29, -4.71, 35950.0]) + +# Reaction 1734 +pdep_arrhenius('PC4H9 <=> C3H6 + CH3', + [(0.001, 'atm'), 3.710000e+25, -5.81, 34965.0], + [(0.01, 'atm'), 1.850000e+27, -6.01, 35481.0], + [(0.1, 'atm'), 2.460000e+32, -7.16, 38637.0], + [(1.0, 'atm'), 2.050000e+42, -9.61, 46415.0], + [(10.0, 'atm'), 4.980000e+48, -10.97, 54456.0], + [(100.0, 'atm'), 2.230000e+42, -8.68, 56601.0]) + +# Reaction 1735 +pdep_arrhenius('SC4H9 <=> C2H4 + C2H5', + [(0.001, 'atm'), 8.300000e+25, -5.75, 39343.0], + [(0.01, 'atm'), 4.120000e+27, -5.94, 39859.0], + [(0.1, 'atm'), 5.570000e+32, -7.1, 43029.0], + [(1.0, 'atm'), 4.540000e+42, -9.54, 50839.0], + [(10.0, 'atm'), 1.060000e+49, -10.9, 58899.0], + [(100.0, 'atm'), 9.940000e+42, -8.7, 61203.0]) + +# Reaction 1736 +pdep_arrhenius('SC4H9 <=> C3H6 + CH3', + [(0.001, 'atm'), 2.890000e+40, -9.76, 33601.0], + [(0.01, 'atm'), 1.800000e+44, -10.5, 37007.0], + [(0.1, 'atm'), 2.510000e+46, -10.73, 40237.0], + [(1.0, 'atm'), 4.740000e+44, -9.85, 41841.0], + [(10.0, 'atm'), 3.790000e+37, -7.44, 40604.0], + [(100.0, 'atm'), 4.790000e+26, -4.01, 36898.0]) + +# Reaction 1737 +reaction('C4H8-1 + O <=> NC3H7 + HCO', [7.450000e+06, 1.88, 183.0]) + +# Reaction 1738 +reaction('C4H8-1 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0]) + +# Reaction 1739 +reaction('C4H8-1 + O => C2H5CHCO + H + H', [3.050000e+06, 1.88, 183.0]) + +# Reaction 1740 +reaction('C4H8-1 + OH <=> PC4H8OH-2', [2.100000e+06, 1.8058436, -3292.334]) + +# Reaction 1741 +reaction('C4H8-1 + OH <=> SC4H8OH-1', [7.000000e+05, 1.8018819, -3290.2438]) + +# Reaction 1742 +reaction('C4H71-4 + O2 <=> C4H6 + HO2', [1.000000e+11, 0.0, 0.0]) + +# Reaction 1743 +reaction('C4H71-1 + O2 <=> C4H71-1O2', [4.070000e+27, -4.67, 5222.0]) + +# Reaction 1744 +reaction('C4H71-2 + O2 <=> C4H71-2O2', [4.070000e+27, -4.67, 5222.0]) + +# Reaction 1745 +reaction('C4H71-4 + O2 <=> C4H71-4O2', [6.865000e+16, -1.627, 198.7]) + +# Reaction 1746 +reaction('C4H71-1O2 <=> C3H6CHO-3 + O', [1.220000e+29, -4.71, 42340.0]) + +# Reaction 1747 +reaction('C4H71-1O2 <=> C2H5CHCO + OH', [1.550000e+24, -3.87, 49850.0]) + +# Reaction 1748 +reaction('C4H71-2O2 <=> C2H5COCH2 + O', [1.220000e+29, -4.71, 42340.0]) + +# Reaction 1749 +reaction('C4H72-2O2 <=> CH3CHCOCH3 + O', [1.220000e+29, -4.71, 42340.0]) + +# Reaction 1750 +reaction('C4H71-4O2 <=> C4H61-3OOH4', [4.009000e+08, 1.1, 30100.0]) + +# Reaction 1751 +reaction('C4H71-4O2 + H2 <=> C4H71-4OOH + H', [3.010000e+13, 0.0, 26030.0]) + +# Reaction 1752 +reaction('C4H71-4O2 + HO2 <=> C4H71-4OOH + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 1753 +reaction('C4H71-4O2 + H2O2 <=> C4H71-4OOH + HO2', [2.400000e+12, 0.0, 10000.0]) + +# Reaction 1754 +reaction('C4H71-4O2 + CH4 <=> C4H71-4OOH + CH3', [1.120000e+13, 0.0, 24640.0]) + +# Reaction 1755 +reaction('C4H71-4O2 + CH3OH <=> C4H71-4OOH + CH2OH', [6.300000e+12, 0.0, 19360.0]) + +# Reaction 1756 +reaction('C4H71-4O2 + CH2O <=> C4H71-4OOH + HCO', [5.600000e+12, 0.0, 13600.0]) + +# Reaction 1757 +reaction('C4H71-4O2 + C2H6 <=> C4H71-4OOH + C2H5', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1758 +reaction('C4H71-4O2 + CH3CHO <=> C4H71-4OOH + CH3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1759 +reaction('C4H71-4O2 + C2H4 <=> C4H71-4OOH + C2H3', [1.130000e+13, 0.0, 30430.0]) + +# Reaction 1760 +reaction('C4H71-4O2 + C3H6 <=> C4H71-4OOH + C3H5-A', [5.350000e-02, 4.207, 13288.1]) + +# Reaction 1761 +reaction('C4H71-4O2 + C2H5CHO <=> C4H71-4OOH + C2H5CO', [2.000000e+11, 0.0, 9500.0]) + +# Reaction 1762 +reaction('C4H71-4O2 + C2H3CHO <=> C4H71-4OOH + C2H3CO', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 1763 +reaction('C4H71-4O2 + C3H8 <=> C4H71-4OOH + NC3H7', [1.700000e+13, 0.0, 20460.0]) + +# Reaction 1764 +reaction('C4H71-4O2 + C3H8 <=> C4H71-4OOH + IC3H7', [2.000000e+12, 0.0, 17000.0]) + +# Reaction 1765 +reaction('C4H71-4O2 + CH3 <=> C4H7O1-4 + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1766 +reaction('C4H71-4O2 + C2H5 <=> C4H7O1-4 + C2H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1767 +reaction('C4H71-4O2 + IC3H7 <=> C4H7O1-4 + IC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1768 +reaction('C4H71-4O2 + NC3H7 <=> C4H7O1-4 + NC3H7O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1769 +reaction('C4H71-4O2 + C3H5-A <=> C4H7O1-4 + C3H5O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1770 +reaction('C4H71-4O2 + PC4H9 <=> C4H7O1-4 + PC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1771 +reaction('C4H71-4O2 + SC4H9 <=> C4H7O1-4 + SC4H9O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1772 +reaction('C4H71-4O2 + C4H71-3 <=> C4H7O1-4 + C4H71-O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1773 +reaction('C4H71-4O2 + CH3O2 => C4H7O1-4 + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1774 +reaction('C4H71-4O2 + CH3CO3 => C4H7O1-4 + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1775 +reaction('C4H71-4O2 + C2H5O2 => C4H7O1-4 + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1776 +reaction('C4H71-4O2 + NC3H7O2 => C4H7O1-4 + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1777 +reaction('C4H71-4O2 + IC3H7O2 => C4H7O1-4 + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1778 +reaction('C4H71-4O2 + C4H71-4O2 => C4H7O1-4 + C4H7O1-4 + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1779 +reaction('C4H71-4O2 + SC4H9O2 => C4H7O1-4 + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 1780 +reaction('C4H71-3 + O <=> C2H3CHO + CH3', [6.030000e+13, 0.0, 0.0]) + +# Reaction 1781 +pdep_arrhenius('C4H71-3 + HO2 <=> C4H72-1OOH', + [(0.01, 'atm'), 1.000000e+07, -0.33, -17896.0], + [(0.1, 'atm'), 1.150000e+11, -1.16, -14831.0], + [(1.0, 'atm'), 2.950000e+16, -2.33, -9451.0], + [(2.0, 'atm'), 7.680000e+17, -2.62, -7705.0], + [(5.0, 'atm'), 2.210000e+19, -2.89, -5556.0], + [(10.0, 'atm'), 1.140000e+20, -2.99, -4159.0], + [(30.0, 'atm'), 2.800000e+20, -2.96, -2503.0], + [(50.0, 'atm'), 2.400000e+20, -2.88, -1971.0]) + +# Reaction 1782 +pdep_arrhenius('C4H71-3 + HO2 <=> C4H7O2-1 + OH', + [(0.01, 'atm'), 6.810000e+20, -2.68, 217.0], + [(0.1, 'atm'), 2.250000e+22, -3.1, 1516.0], + [(1.0, 'atm'), 2.750000e+27, -4.49, 6067.0], + [(2.0, 'atm'), 6.270000e+29, -5.14, 8273.0], + [(5.0, 'atm'), 1.960000e+33, -6.09, 11661.0], + [(10.0, 'atm'), 1.160000e+36, -6.85, 14456.0], + [(30.0, 'atm'), 2.510000e+40, -8.04, 19009.0], + [(50.0, 'atm'), 2.180000e+42, -8.58, 21090.0]) + +# Reaction 1783 +pdep_arrhenius('C4H71-3 + HO2 <=> SC3H5CHO + H2O', + [(0.01, 'atm'), 1.620000e+14, -1.6, 1519.0], + [(0.1, 'atm'), 3.190000e+15, -1.96, 2620.0], + [(1.0, 'atm'), 1.690000e+20, -3.26, 6800.0], + [(2.0, 'atm'), 3.390000e+22, -3.89, 8918.0], + [(5.0, 'atm'), 1.090000e+26, -4.85, 12249.0], + [(10.0, 'atm'), 7.810000e+28, -5.63, 15058.0], + [(30.0, 'atm'), 3.140000e+33, -6.89, 19743.0], + [(50.0, 'atm'), 4.070000e+35, -7.48, 21927.0]) + +# Reaction 1784 +pdep_arrhenius('C4H72-1OOH <=> C4H7O2-1 + OH', + [(0.01, 'atm'), 5.070000e+35, -7.39, 39733.0], + [(0.1, 'atm'), 7.690000e+37, -7.63, 43994.0], + [(1.0, 'atm'), 2.760000e+37, -7.14, 47024.0], + [(2.0, 'atm'), 4.320000e+36, -6.81, 47507.0], + [(5.0, 'atm'), 1.210000e+35, -6.24, 47760.0], + [(10.0, 'atm'), 3.920000e+33, -5.74, 47658.0], + [(30.0, 'atm'), 8.620000e+30, -4.88, 47084.0], + [(50.0, 'atm'), 5.290000e+29, -4.5, 46721.0]) + +# Reaction 1785 +pdep_arrhenius('C4H72-1OOH <=> SC3H5CHO + H2O', + [(0.01, 'atm'), 1.150000e+24, -4.78, 38584.0], + [(0.1, 'atm'), 9.650000e+27, -5.51, 43561.0], + [(1.0, 'atm'), 2.330000e+29, -5.53, 47626.0], + [(2.0, 'atm'), 1.290000e+29, -5.35, 48469.0], + [(5.0, 'atm'), 1.810000e+28, -4.98, 49208.0], + [(10.0, 'atm'), 1.760000e+27, -4.61, 49458.0], + [(30.0, 'atm'), 1.590000e+25, -3.91, 49357.0], + [(50.0, 'atm'), 1.580000e+24, -3.58, 49164.0]) + +# Reaction 1786 +pdep_arrhenius('C4H71-3 + HO2 <=> C4H71-3OOH', + [(0.01, 'atm'), 2.050000e+01, 1.24, -22589.0], + [(0.1, 'atm'), 3.690000e+06, 0.08, -18331.0], + [(1.0, 'atm'), 2.020000e+13, -1.45, -11709.0], + [(2.0, 'atm'), 1.490000e+15, -1.87, -9604.0], + [(5.0, 'atm'), 1.850000e+17, -2.31, -6991.0], + [(10.0, 'atm'), 2.880000e+18, -2.55, -5260.0], + [(30.0, 'atm'), 3.450000e+19, -2.71, -3140.0], + [(50.0, 'atm'), 5.330000e+19, -2.7, -2438.0]) + +# Reaction 1787 +pdep_arrhenius('C4H71-3 + HO2 <=> C4H71-O + OH', + [(0.01, 'atm'), 6.900000e+20, -2.68, 229.0], + [(0.1, 'atm'), 4.500000e+22, -3.18, 1760.0], + [(1.0, 'atm'), 8.610000e+27, -4.63, 6415.0], + [(2.0, 'atm'), 1.920000e+30, -5.28, 8578.0], + [(5.0, 'atm'), 5.460000e+33, -6.22, 11879.0], + [(10.0, 'atm'), 2.980000e+36, -6.97, 14600.0], + [(30.0, 'atm'), 5.580000e+40, -8.14, 19040.0], + [(50.0, 'atm'), 4.440000e+42, -8.67, 21071.0]) + +# Reaction 1788 +pdep_arrhenius('C4H71-3 + HO2 <=> C2H3COCH3 + H2O', + [(0.01, 'atm'), 5.160000e+14, -1.74, 1910.0], + [(0.1, 'atm'), 1.620000e+16, -2.16, 3167.0], + [(1.0, 'atm'), 9.730000e+20, -3.47, 7339.0], + [(2.0, 'atm'), 1.700000e+23, -4.09, 9378.0], + [(5.0, 'atm'), 4.330000e+26, -5.02, 12574.0], + [(10.0, 'atm'), 2.590000e+29, -5.78, 15275.0], + [(30.0, 'atm'), 7.850000e+33, -7.01, 19801.0], + [(50.0, 'atm'), 8.840000e+35, -7.58, 21918.0]) + +# Reaction 1789 +pdep_arrhenius('C4H71-3OOH <=> C4H71-O + OH', + [(0.01, 'atm'), 4.410000e+35, -7.37, 39745.0], + [(0.1, 'atm'), 6.640000e+37, -7.6, 44224.0], + [(1.0, 'atm'), 7.090000e+37, -7.24, 47692.0], + [(2.0, 'atm'), 1.920000e+37, -6.97, 48350.0], + [(5.0, 'atm'), 1.200000e+36, -6.51, 48849.0], + [(10.0, 'atm'), 7.170000e+34, -6.08, 48933.0], + [(30.0, 'atm'), 3.690000e+32, -5.32, 48614.0], + [(50.0, 'atm'), 3.040000e+31, -4.97, 48341.0]) + +# Reaction 1790 +pdep_arrhenius('C4H71-3OOH <=> C2H3COCH3 + H2O', + [(0.01, 'atm'), 3.580000e+23, -4.64, 38121.0], + [(0.1, 'atm'), 2.850000e+27, -5.36, 43407.0], + [(1.0, 'atm'), 2.630000e+29, -5.53, 48042.0], + [(2.0, 'atm'), 2.830000e+29, -5.43, 49101.0], + [(5.0, 'atm'), 1.040000e+29, -5.18, 50137.0], + [(10.0, 'atm'), 2.120000e+28, -4.89, 50610.0], + [(30.0, 'atm'), 5.390000e+26, -4.33, 50818.0], + [(50.0, 'atm'), 7.760000e+25, -4.04, 50737.0]) + +# Reaction 1791 +pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H71-3OOCH3', + [(0.01, 'atm'), 1.030000e+01, 1.24, -22589.0], + [(0.1, 'atm'), 1.850000e+06, 0.08, -18331.0], + [(1.0, 'atm'), 1.010000e+13, -1.45, -11709.0], + [(2.0, 'atm'), 7.450000e+14, -1.87, -9604.0], + [(5.0, 'atm'), 9.250000e+16, -2.31, -6991.0], + [(10.0, 'atm'), 1.440000e+18, -2.55, -5260.0], + [(30.0, 'atm'), 1.730000e+19, -2.71, -3140.0], + [(50.0, 'atm'), 2.670000e+19, -2.7, -2438.0]) + +# Reaction 1792 +pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H71-O + CH3O', + [(0.01, 'atm'), 3.450000e+20, -2.68, 229.0], + [(0.1, 'atm'), 2.250000e+22, -3.18, 1760.0], + [(1.0, 'atm'), 4.310000e+27, -4.63, 6415.0], + [(2.0, 'atm'), 9.600000e+29, -5.28, 8578.0], + [(5.0, 'atm'), 2.730000e+33, -6.22, 11879.0], + [(10.0, 'atm'), 1.490000e+36, -6.97, 14600.0], + [(30.0, 'atm'), 2.790000e+40, -8.14, 19040.0], + [(50.0, 'atm'), 2.220000e+42, -8.67, 21071.0]) + +# Reaction 1793 +pdep_arrhenius('C4H71-3OOCH3 <=> C4H71-O + CH3O', + [(0.01, 'atm'), 2.210000e+35, -7.37, 39745.0], + [(0.1, 'atm'), 3.320000e+37, -7.6, 44224.0], + [(1.0, 'atm'), 3.550000e+37, -7.24, 47692.0], + [(2.0, 'atm'), 9.600000e+36, -6.97, 48350.0], + [(5.0, 'atm'), 6.000000e+35, -6.51, 48849.0], + [(10.0, 'atm'), 3.590000e+34, -6.08, 48933.0], + [(30.0, 'atm'), 1.850000e+32, -5.32, 48614.0], + [(50.0, 'atm'), 1.520000e+31, -4.97, 48341.0]) + +# Reaction 1794 +pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H72-1OOCH3', + [(0.01, 'atm'), 5.000000e+06, -0.33, -17896.0], + [(0.1, 'atm'), 5.750000e+10, -1.16, -14831.0], + [(1.0, 'atm'), 1.480000e+16, -2.33, -9451.0], + [(2.0, 'atm'), 3.840000e+17, -2.62, -7705.0], + [(5.0, 'atm'), 1.110000e+19, -2.89, -5556.0], + [(10.0, 'atm'), 5.700000e+19, -2.99, -4159.0], + [(30.0, 'atm'), 1.400000e+20, -2.96, -2503.0], + [(50.0, 'atm'), 1.200000e+20, -2.88, -1971.0]) + +# Reaction 1795 +pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H7O2-1 + CH3O', + [(0.01, 'atm'), 3.410000e+20, -2.68, 217.0], + [(0.1, 'atm'), 1.130000e+22, -3.1, 1516.0], + [(1.0, 'atm'), 1.380000e+27, -4.49, 6067.0], + [(2.0, 'atm'), 3.140000e+29, -5.14, 8273.0], + [(5.0, 'atm'), 9.800000e+32, -6.09, 11661.0], + [(10.0, 'atm'), 5.800000e+35, -6.85, 14456.0], + [(30.0, 'atm'), 1.260000e+40, -8.04, 19009.0], + [(50.0, 'atm'), 1.090000e+42, -8.58, 21090.0]) + +# Reaction 1796 +pdep_arrhenius('C4H72-1OOCH3 <=> C4H7O2-1 + CH3O', + [(0.01, 'atm'), 2.540000e+35, -7.39, 39733.0], + [(0.1, 'atm'), 3.850000e+37, -7.63, 43994.0], + [(1.0, 'atm'), 1.380000e+37, -7.14, 47024.0], + [(2.0, 'atm'), 2.160000e+36, -6.81, 47507.0], + [(5.0, 'atm'), 6.050000e+34, -6.24, 47760.0], + [(10.0, 'atm'), 1.960000e+33, -5.74, 47658.0], + [(30.0, 'atm'), 4.310000e+30, -4.88, 47084.0], + [(50.0, 'atm'), 2.650000e+29, -4.5, 46721.0]) + +# Reaction 1797 +reaction('C4H71-3 + C2H5O2 <=> C4H71-O + C2H5O', [3.800000e+12, 0.0, -1200.0]) + +# Reaction 1798 +reaction('C4H71-3 + IC3H7O2 <=> C4H71-O + IC3H7O', [3.800000e+12, 0.0, -1200.0]) + +# Reaction 1799 +reaction('C4H71-3 + NC3H7O2 <=> C4H71-O + NC3H7O', [3.800000e+12, 0.0, -1200.0]) + +# Reaction 1800 +reaction('C4H71-4 + HO2 <=> C4H7O1-4 + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1801 +reaction('C4H71-4 + CH3O2 <=> C4H7O1-4 + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 1802 +reaction('C4H71-4OOH <=> C4H7O1-4 + OH', [1.500000e+16, 0.0, 42500.0]) + +# Reaction 1803 +reaction('C4H71-O <=> AC3H5OCH2', [1.350000e+18, -1.73, 17386.5]) + +# Reaction 1804 +reaction('C4H71-O <=> CH2CH2COCH3', [1.670000e+21, -2.74, 20337.7]) + +# Reaction 1805 +reaction('AC3H5OCH2 <=> CH2CH2COCH3', [2.510000e+20, -2.63, 29288.4]) + +# Reaction 1806 +reaction('C4H7O2-1 <=> SC3H5OCH2-1', [1.350000e+18, -1.73, 17386.5]) + +# Reaction 1807 +reaction('C4H7O2-1 <=> C3H6CHO-2', [1.670000e+21, -2.74, 20337.7]) + +# Reaction 1808 +reaction('SC3H5OCH2-1 <=> C3H6CHO-2', [2.510000e+20, -2.63, 29288.4]) + +# Reaction 1809 +reaction('C4H7O2-1 <=> C3H6 + HCO', [4.750000e+08, 1.14, 20922.5]) + +# Reaction 1810 +reaction('C4H7O2-1 <=> SC3H5CHO + H', [2.570000e+20, -2.06, 22040.1]) + +# Reaction 1811 +reaction('SC3H5OCH2-1 <=> C3H5-S + CH2O', [8.810000e+14, -0.326, 31553.1]) + +# Reaction 1812 +reaction('SC3H5OCH2-1 <=> SC3H5CHO + H', [3.980000e+18, -1.62, 30129.8]) + +# Reaction 1813 +reaction('SC3H5OCH2-1 <=> C3H6 + HCO', [3.730000e+14, -0.726, 32008.3]) + +# Reaction 1814 +reaction('C3H6CHO-2 <=> C3H5-S + CH2O', [1.930000e+19, -1.94, 48440.0]) + +# Reaction 1815 +reaction('C3H6CHO-2 <=> SC3H5CHO + H', [4.520000e+12, 0.214, 34570.5]) + +# Reaction 1816 +reaction('C3H6CHO-2 <=> C3H6 + HCO', [1.590000e+13, 0.063, 24086.3]) + +# Reaction 1817 +reaction('C4H71-O <=> C2H3COCH3 + H', [2.570000e+20, -2.06, 22040.1]) + +# Reaction 1818 +reaction('C4H71-O <=> C2H4 + CH3CO', [4.750000e+08, 1.14, 20922.5]) + +# Reaction 1819 +reaction('AC3H5OCH2 <=> C3H5-A + CH2O', [8.810000e+14, -0.326, 31553.1]) + +# Reaction 1820 +reaction('AC3H5OCH2 <=> C2H3COCH3 + H', [3.980000e+18, -1.62, 30129.8]) + +# Reaction 1821 +reaction('AC3H5OCH2 <=> C3H6 + HCO', [3.730000e+14, -0.726, 32008.3]) + +# Reaction 1822 +reaction('CH2CH2COCH3 <=> C2H3 + CH3CHO', [1.930000e+19, -1.94, 48440.0]) + +# Reaction 1823 +reaction('CH2CH2COCH3 <=> C2H3COCH3 + H', [4.520000e+12, 0.214, 34570.5]) + +# Reaction 1824 +reaction('CH2CH2COCH3 <=> C2H4 + CH3CO', [1.590000e+13, 0.063, 24086.3]) + +# Reaction 1825 +reaction('C4H71-3 + O2 <=> C4H6 + HO2', [3.180000e-03, 4.83, 12638.592]) + +# Reaction 1826 +reaction('C4H71-3 + H <=> C4H6 + H2', [3.160000e+13, 0.0, 0.0]) + +# Reaction 1827 +reaction('C4H71-3 + C2H5 <=> C4H6 + C2H6', [3.980000e+12, 0.0, 0.0]) + +# Reaction 1828 +reaction('C4H71-3 + C2H3 <=> C4H6 + C2H4', [3.980000e+12, 0.0, 0.0]) + +# Reaction 1829 +reaction('C4H71-3 + C3H5-A <=> C4H6 + C3H6', [6.310000e+12, 0.0, 0.0]) + +# Reaction 1830 +reaction('C4H71-3 + C2H5 <=> C4H8-1 + C2H4', [2.590000e+12, 0.0, -131.0]) + +# Reaction 1831 +reaction('C4H71-3 + CH3O <=> C4H8-1 + CH2O', [2.410000e+13, 0.0, 0.0]) + +# Reaction 1832 +falloff_reaction('C3H5-S + CH3 (+ M) <=> C4H8-2 (+ M)', + kf=[5.000000e+13, 0.0, 0.0], + kf0=[8.540000e+58, -11.94, 9769.8], + efficiencies='AR:0.7 C2H2:3.0 C2H4:3.0 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.175, T3=1340.6, T1=60000.0, T2=10139.8)) + +# Reaction 1833 +reaction('C4H8-2 <=> C3H5-A + CH3', [7.500000e+65, -15.6, 97300.0]) + +# Reaction 1834 +reaction('C4H8-2 <=> H + C4H71-3', [4.600000e+84, -20.03, 132787.0]) + +# Reaction 1835 +reaction('C4H8-2 + OH <=> C4H71-3 + H2O', [4.460000e+06, 2.072, 1050.8]) + +# Reaction 1836 +reaction('C4H8-2 + OH <=> C4H72-2 + H2O', [6.000000e+06, 1.97, 2845.9]) + +# Reaction 1837 +reaction('C4H8-2 + HO2 <=> C4H71-3 + H2O2', [6.900000e-01, 4.0, 12103.0]) + +# Reaction 1838 +reaction('C4H8-2 + HO2 <=> C4H72-2 + H2O2', [3.120000e+04, 2.82, 24427.9]) + +# Reaction 1839 +reaction('C4H8-2 + H <=> C4H71-3 + H2', [5.620000e+02, 3.5, 1627.0]) + +# Reaction 1840 +reaction('C4H8-2 + H <=> C4H72-2 + H2', [8.470000e+04, 2.76, 9304.0]) + +# Reaction 1841 +reaction('C4H8-2 + O <=> C4H71-3 + OH', [2.190000e+11, 0.81, 7550.0]) + +# Reaction 1842 +reaction('C4H8-2 + O <=> C4H72-2 + OH', [1.206000e+11, 0.7, 7632.0]) + +# Reaction 1843 +reaction('C4H8-2 + O2 <=> C4H71-3 + HO2', [7.740000e+01, 3.52, 36200.0]) + +# Reaction 1844 +reaction('C4H8-2 + O2 <=> C4H72-2 + HO2', [2.000000e+13, 0.0, 58770.0]) + +# Reaction 1845 +reaction('C4H8-2 + CH3 <=> C4H71-3 + CH4', [7.140000e+00, 3.57, 7642.0]) + +# Reaction 1846 +reaction('C4H8-2 + CH3 <=> C4H72-2 + CH4', [1.680000e+00, 3.5, 11660.0]) + +# Reaction 1847 +reaction('C4H8-2 + CH3O <=> C4H71-3 + CH3OH', [1.800000e+01, 2.95, 11990.0]) + +# Reaction 1848 +reaction('C4H8-2 + NC3H7O2 <=> C4H71-3 + NC3H7O2H', [3.200000e+12, 0.0, 14900.0]) + +# Reaction 1849 +reaction('C4H8-2 + IC3H7O2 <=> C4H71-3 + IC3H7O2H', [3.200000e+12, 0.0, 14900.0]) + +# Reaction 1850 +reaction('C4H8-2 + PC4H9O2 <=> C4H71-3 + PC4H9O2H', [3.200000e+12, 0.0, 14900.0]) + +# Reaction 1851 +reaction('C4H8-2 + SC4H9O2 <=> C4H71-3 + SC4H9O2H', [3.200000e+12, 0.0, 14900.0]) + +# Reaction 1852 +reaction('IC4H9O2 + C4H8-2 <=> IC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1853 +reaction('TC4H9O2 + C4H8-2 <=> TC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) + +# Reaction 1854 +reaction('C4H72-2 <=> C4H6-2 + H', [7.870000e+09, 1.16, 36173.002]) + +# Reaction 1855 +reaction('C4H72-2 <=> C4H612 + H', [9.540000e+07, 1.81, 38992.838]) + +# Reaction 1856 +reaction('C4H72-2 <=> C3H4-P + CH3', [6.300000e+11, 0.93, 34754.141]) + +# Reaction 1857 +reaction('C4H8-2 + OH <=> SC4H8OH-3', [1.400000e+06, 1.8018819, -3290.2438]) + +# Reaction 1858 +reaction('SC3H5OH + CH3 <=> SC4H8OH-3', [6.400000e+06, 1.6708958, 10270.243]) + +# Reaction 1859 +reaction('C4H8-2 + O <=> CH3 + C2H5CO', [7.450000e+06, 1.88, 183.0]) + +# Reaction 1860 +reaction('C4H8-2 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0]) + +# Reaction 1861 +reaction('C4H8-2 + O => C2H5CHCO + H + H', [3.050000e+06, 1.88, 183.0]) + +# Reaction 1862 +reaction('SC4H9O2 <=> C4H8-2 + HO2', [7.250000e+09, 0.8, 29900.0], + options='duplicate') + +# Reaction 1863 +reaction('SC4H9O2 <=> C4H8-2 + HO2', [1.700000e+10, 0.67, 30700.0], + options='duplicate') + +# Reaction 1864 +pdep_arrhenius('C4H8OOH1-2 <=> C4H8-1 + HO2', + [(0.01, 'atm'), 1.090000e+13, -1.38, 9113.0], + [(0.1, 'atm'), 2.930000e+18, -2.6, 13142.0], + [(1.0, 'atm'), 7.800000e+24, -4.05, 18999.0], + [(2.0, 'atm'), 1.760000e+26, -4.32, 20657.0], + [(5.0, 'atm'), 7.860000e+26, -4.35, 22246.0], + [(10.0, 'atm'), 1.730000e+26, -4.06, 22736.0], + [(30.0, 'atm'), 1.390000e+23, -3.04, 22032.0], + [(50.0, 'atm'), 1.450000e+21, -2.43, 21227.0]) + +# Reaction 1865 +pdep_arrhenius('C4H8-1 + HO2 <=> C4H8OOH2-1', + [(0.0133, 'atm'), 9.740000e+05, 0.41, 7570.0], + [(1.0, 'atm'), 8.430000e+14, -1.76, 12124.0], + [(10.0, 'atm'), 1.820000e+20, -3.03, 16135.0], + [(100.0, 'atm'), 8.790000e+17, -2.04, 17111.0]) + +# Reaction 1866 +pdep_arrhenius('C4H8-1 + HO2 <=> C4H8O1-2 + OH', + [(0.0133, 'atm'), 2.960000e+03, 2.45, 12199.0], + [(1.0, 'atm'), 1.690000e+10, 0.51, 16606.0], + [(10.0, 'atm'), 2.190000e+17, -1.48, 22209.0], + [(100.0, 'atm'), 2.730000e+21, -2.51, 27857.0]) + +# Reaction 1867 +pdep_arrhenius('C4H8OOH2-1 <=> C4H8O1-2 + OH', + [(0.0133, 'atm'), 2.750000e+22, -4.39, 12349.0], + [(1.0, 'atm'), 2.440000e+29, -5.9, 17573.0], + [(10.0, 'atm'), 1.520000e+30, -5.84, 19702.0], + [(100.0, 'atm'), 1.930000e+20, -2.66, 16454.0]) + +# Reaction 1868 +pdep_arrhenius('C4H8-2 + HO2 <=> C4H8OOH2-3', + [(0.0133, 'atm'), 2.530000e+12, -1.27, 10098.0], + [(1.0, 'atm'), 1.340000e+11, -0.48, 8480.0], + [(10.0, 'atm'), 1.930000e+17, -2.04, 12122.0], + [(100.0, 'atm'), 4.450000e+19, -2.45, 14812.0]) + +# Reaction 1869 +pdep_arrhenius('C4H8-2 + HO2 <=> C4H8O2-3 + OH', + [(0.0133, 'atm'), 7.650000e+05, 1.92622, 10745.0], + [(1.0, 'atm'), 1.790000e+08, 1.25089, 12370.0], + [(10.0, 'atm'), 1.750000e+15, -0.74, 17220.0], + [(100.0, 'atm'), 8.370000e+20, -2.28314, 22838.0]) + +# Reaction 1870 +pdep_arrhenius('C4H8OOH2-3 <=> C4H8O2-3 + OH', + [(0.0133, 'atm'), 3.020000e+19, -3.51, 9746.0], + [(1.0, 'atm'), 6.370000e+24, -4.55, 13480.0], + [(10.0, 'atm'), 1.390000e+28, -5.25, 16470.0], + [(100.0, 'atm'), 1.540000e+27, -4.69, 17832.0]) + +# Reaction 1871 +reaction('C4H8-1 + CH3O2 <=> C4H8O1-2 + CH3O', [1.000000e+12, 0.0, 14340.0]) + +# Reaction 1872 +reaction('C4H8-2 + CH3O2 <=> C4H8O2-3 + CH3O', [5.620000e+11, 0.0, 12310.0]) + +# Reaction 1873 +reaction('C4H72-2 + O2 <=> C4H72-2O2', [4.070000e+27, -4.67, 5222.0]) + +# Reaction 1874 +reaction('C4H71-1OH + H <=> PC4H8OH-1', [4.267950e+12, 0.49275069, 4444.5766]) + +# Reaction 1875 +reaction('NC3H7CHO + H <=> PC4H8OH-1', [9.800000e+10, 1.1920556, 8785.5658]) + +# Reaction 1876 +reaction('C2H3OH + C2H5 <=> PC4H8OH-1', [3.000000e+06, 1.8344228, 7337.9231]) + +# Reaction 1877 +reaction('C4H71-1OH + H <=> PC4H8OH-2', [1.600000e+10, 1.114033, 4389.2377]) + +# Reaction 1878 +reaction('C4H72-1OH + H <=> PC4H8OH-2', [2.700000e+11, -0.13433162, 1584.6588]) + +# Reaction 1879 +reaction('C3H6 + CH2OH <=> PC4H8OH-3', [7.000000e+03, 2.4268073, 7063.5143]) + +# Reaction 1880 +reaction('C4H71-4OH + H <=> PC4H8OH-3', [1.500000e+11, 0.88281162, 2750.6294]) + +# Reaction 1881 +reaction('C3H6 + CH2OH <=> PC4H8OH-4', [7.000000e+03, 2.4268073, 7063.5143]) + +# Reaction 1882 +reaction('C4H71-4OH + H <=> PC4H8OH-4', [1.500000e+11, 0.88281162, 2750.6294]) + +# Reaction 1883 +reaction('C4H71-1OH + OH <=> C4H63,1-1OH + H2O', [2.020000e+06, 2.2, -437.2]) + +# Reaction 1884 +reaction('C4H71-1OH + HO2 <=> C4H63,1-1OH + H2O2', [3.910000e-01, 3.97, 11702.0]) + +# Reaction 1885 +reaction('C4H71-2OH + OH <=> C4H63,1-2OH + H2O', [2.020000e+06, 2.2, -437.2]) + +# Reaction 1886 +reaction('C4H71-2OH + HO2 <=> C4H63,1-2OH + H2O2', [3.910000e-01, 3.97, 11702.0]) + +# Reaction 1887 +reaction('C4H71-4OH + OH <=> C4H64,2-1OH + H2O', [2.020000e+06, 2.2, -437.2]) + +# Reaction 1888 +reaction('C4H71-4OH + HO2 <=> C4H64,2-1OH + H2O2', [3.910000e-01, 3.97, 11702.0]) + +# Reaction 1889 +reaction('C4H72-1OH + OH <=> C4H64,2-1OH + H2O', [2.020000e+06, 2.2, -436.92]) + +# Reaction 1890 +reaction('C4H72-1OH + HO2 <=> C4H64,2-1OH + H2O2', [1.725000e-01, 4.0, 12103.0]) + +# Reaction 1891 +reaction('C4H72-1OH + OH <=> C4H63,1-1OH + H2O', [2.690000e+06, 2.2, -436.92]) + +# Reaction 1892 +reaction('C4H72-1OH + HO2 <=> C4H63,1-1OH + H2O2', [2.300000e-01, 4.0, 12103.0]) + +# Reaction 1893 +reaction('C4H63,1-1OH <=> C4H5OH-13 + H', [7.722000e+12, 0.488, 43940.0]) + +# Reaction 1894 +reaction('C4H63,1-2OH <=> C4H612 + OH', [7.035000e+16, -1.012, 36070.0]) + +# Reaction 1895 +reaction('C4H5OH-13 <=> C4H5-N + OH', [5.610000e+21, -1.612, 106000.0]) + +# Reaction 1896 +reaction('C4H5OH-13 <=> C2H3 + CH2CHO', [2.816000e+24, -2.381, 90130.0]) + +# Reaction 1897 +reaction('PC4H8OH-2 + O2 <=> PC4H8OH-2O2', [3.600000e+12, 0.0, 0.0]) + +# Reaction 1898 +reaction('SC4H8OH-1 + O2 <=> SC4H8OH-1O2', [3.600000e+12, 0.0, 0.0]) + +# Reaction 1899 +reaction('PC4H8OH-2O2 <=> C4H72-1OH + HO2', [3.640000e+14, -0.711, 32710.0]) + +# Reaction 1900 +reaction('PC4H8OH-2O2 <=> C4H71-1OH + HO2', [2.440000e+13, -0.253, 32590.0]) + +# Reaction 1901 +reaction('PC4H8OH-2O2 <=> NC4KET21OH + OH', [1.490000e+09, 0.109, 41390.0]) + +# Reaction 1902 +reaction('SC4H8OH-1O2 <=> NC4KET12OH + OH', [1.490000e+09, 0.109, 41390.0]) + +# Reaction 1903 +reaction('SC4H8OH-1O2 <=> C4H71-2OH + HO2', [2.440000e+13, -0.253, 32590.0]) + +# Reaction 1904 +reaction('NC4KET12OH + H <=> C2H5CHOHCO + H2', [1.000000e+05, 2.58, 1220.0]) + +# Reaction 1905 +reaction('NC4KET12OH + OH <=> C2H5CHOHCO + H2O', [1.700000e+12, 0.0, -619.0]) + +# Reaction 1906 +reaction('NC4KET12OH + O <=> C2H5CHOHCO + OH', [5.940000e+12, 0.0, 1868.0]) + +# Reaction 1907 +reaction('NC4KET12OH + HO2 <=> C2H5CHOHCO + H2O2', [9.500000e+03, 2.7, 11520.0]) + +# Reaction 1908 +reaction('NC4KET12OH + CH3 <=> C2H5CHOHCO + CH4', [1.420000e-03, 4.58, 1966.0]) + +# Reaction 1909 +reaction('NC4KET12OH + C2H5 <=> C2H5CHOHCO + C2H6', [7.360000e+04, 2.0, 5917.09]) + +# Reaction 1910 +reaction('NC4KET12OH + CH3O <=> C2H5CHOHCO + CH3OH', [1.000000e+12, 0.0, 3300.0]) + +# Reaction 1911 +reaction('NC4KET12OH + CH3O2 <=> C2H5CHOHCO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 1912 +reaction('NC4KET12OH + O2 <=> C2H5CHOHCO + HO2', [9.030000e+13, 0.0, 43320.0]) + +# Reaction 1913 +reaction('NC4KET12OH + C2H3 <=> C2H5CHOHCO + C2H4', [3.256000e+05, 2.0, 3965.69]) + +# Reaction 1914 +reaction('NC4KET12OH + C2H5O <=> C2H5CHOHCO + C2H5OH', [6.030000e+11, 0.0, 3300.0]) + +# Reaction 1915 +reaction('NC4KET13OH-2 => CH3CHO + HOCHCHO + OH', [1.050000e+16, 0.0, 43000.0]) + +# Reaction 1916 +reaction('C2H5CHOHCO <=> C3H6OH1-1 + CO', [5.780000e+14, 0.0, 16843.51]) + +# Reaction 1917 +reaction('HOCHCHO + O <=> CHOCHO + OH', [1.460000e-03, 4.73, 1727.0]) + +# Reaction 1918 +reaction('HOCHCHO + OH <=> CHOCHO + H2O', [5.810000e-03, 4.28, -3560.0]) + +# Reaction 1919 +reaction('HOCHCHO + H <=> CHOCHO + H2', [9.450000e+02, 3.14, 8701.1]) + +# Reaction 1920 +reaction('HOCHCHO + HO2 <=> CHOCHO + H2O2', [6.470000e-07, 5.3, 10533.1]) + +# Reaction 1921 +reaction('HOCHCHO + CH3 <=> CHOCHO + CH4', [2.035000e+00, 3.57, 7721.0]) + +# Reaction 1922 +reaction('HOCHCHO + CH3O2 <=> CHOCHO + CH3O2H', [3.236000e-07, 5.3, 10533.1]) + +# Reaction 1923 +reaction('NC4KET21OH + OH <=> C2H4COCH2OH + H2O', [8.450000e+11, 0.0, -228.0]) + +# Reaction 1924 +reaction('NC4KET21OH + HO2 <=> C2H4COCH2OH + H2O2', [2.000000e+11, 0.0, 8698.0]) + +# Reaction 1925 +reaction('NC4KET21OH + O <=> C2H4COCH2OH + OH', [3.070000e+13, 0.0, 3400.0]) + +# Reaction 1926 +reaction('NC4KET21OH + H <=> C2H4COCH2OH + H2', [4.460000e+06, 2.0, 3200.0]) + +# Reaction 1927 +reaction('NC4KET21OH + O2 <=> C2H4COCH2OH + HO2', [1.550000e+13, 0.0, 41970.0]) + +# Reaction 1928 +reaction('NC4KET21OH + CH3 <=> C2H4COCH2OH + CH4', [1.740000e+00, 3.46, 3680.0]) + +# Reaction 1929 +reaction('NC4KET21OH + CH3O <=> C2H4COCH2OH + CH3OH', [1.450000e+11, 0.0, 2771.0]) + +# Reaction 1930 +reaction('NC4KET21OH + CH3O2 <=> C2H4COCH2OH + CH3O2H', [2.000000e+12, 0.0, 15250.0]) + +# Reaction 1931 +reaction('NC4KET21OH + C2H3 <=> C2H4COCH2OH + C2H4', [3.000000e+11, 0.0, 3400.0]) + +# Reaction 1932 +reaction('NC4KET21OH + C2H5 <=> C2H4COCH2OH + C2H6', [3.000000e+10, 0.0, 8600.0]) + +# Reaction 1933 +reaction('C2H4COCH2OH <=> CH3CHCO + CH2OH', [9.440000e+29, -4.93, 38330.0]) + +# Reaction 1934 +reaction('PC4H8OH-2O2 <=> SQC4H8OP', [2.910000e+12, -0.226, 22300.0]) + +# Reaction 1935 +reaction('PC4H8OH-2O2 <=> SQC4H7OHP-4', [1.439000e+07, 1.4, 20800.0]) + +# Reaction 1936 +reaction('SC4H8OH-1O2 <=> PQC4H8OS', [9.300000e+10, -0.036, 22890.0]) + +# Reaction 1937 +reaction('SC4H8OH-1O2 <=> PQC4H7OHS-3', [1.360000e+07, 1.3, 18200.0]) + +# Reaction 1938 +reaction('SQC4H8OP => C2H5CHO + CH2O + OH', [5.360000e+12, -0.08, 10790.0]) + +# Reaction 1939 +reaction('SQC4H7OHP-4 <=> CY(CCCO)COH + OH', [2.440000e+09, 0.78, 18000.0]) + +# Reaction 1940 +reaction('SQC4H7OHP-4 => OH + HOCH2CHO + C2H4', [3.080000e+08, 1.5, 23500.0]) + +# Reaction 1941 +reaction('PQC4H8OS => C2H5CHO + CH2O + OH', [6.700000e+39, -8.38, 22782.0]) + +# Reaction 1942 +reaction('PQC4H8OS => C2H5 + HO2CH2CHO', [2.670000e+34, -6.63, 22672.0]) + +# Reaction 1943 +reaction('PQC4H7OHS-3 <=> CCY(COCC)OH + OH', [2.590000e+09, 0.69, 16000.0]) + +# Reaction 1944 +reaction('PQC4H7OHS-3 => OH + CH2O + SC3H5OH', [1.230000e+09, 1.3, 24900.0]) + +# Reaction 1945 +reaction('HOCH2CHO + O2 <=> HOCH2CO + HO2', [3.010000e+13, 0.0, 39150.0]) + +# Reaction 1946 +reaction('HOCH2CHO + O <=> HOCH2CO + OH', [5.940000e+12, 0.0, 1868.0]) + +# Reaction 1947 +reaction('HOCH2CHO + H <=> HOCH2CO + H2', [1.310000e+05, 2.58, 1220.0]) + +# Reaction 1948 +reaction('HOCH2CHO + OH <=> HOCH2CO + H2O', [3.370000e+12, 0.0, -619.0]) + +# Reaction 1949 +reaction('HOCH2CHO + HO2 <=> HOCH2CO + H2O2', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 1950 +reaction('HOCH2CHO + CH3 <=> HOCH2CO + CH4', [7.080000e-04, 4.58, 1966.0]) + +# Reaction 1951 +reaction('HOCH2CHO + CH3O2 <=> HOCH2CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 1952 +reaction('HOCH2CHO + CH3CO3 <=> HOCH2CO + CH3CO3H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 1953 +reaction('HOCH2CO <=> CH2OH + CO', [1.070000e+12, 0.63, 16900.0]) + +# Reaction 1954 +reaction('CY(CCCO)COH + H => C2H4 + HOCH2CO + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1955 +reaction('CY(CCCO)COH + O => C2H4 + HOCH2CO + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1956 +reaction('CY(CCCO)COH + OH => C2H4 + HOCH2CO + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1957 +reaction('CY(CCCO)COH + HO2 => C2H4 + HOCH2CO + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1958 +reaction('CY(CCCO)COH + CH3 => C2H4 + HOCH2CO + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1959 +reaction('CY(CCCO)COH + CH3O2 => C2H4 + HOCH2CO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1960 +reaction('CY(CCCO)COH + H => CH2O + CH2CCH2OH + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1961 +reaction('CY(CCCO)COH + O => CH2O + CH2CCH2OH + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1962 +reaction('CY(CCCO)COH + OH => CH2O + CH2CCH2OH + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1963 +reaction('CY(CCCO)COH + HO2 => CH2O + CH2CCH2OH + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1964 +reaction('CY(CCCO)COH + CH3 => CH2O + CH2CCH2OH + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1965 +reaction('CY(CCCO)COH + CH3O2 => CH2O + CH2CCH2OH + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1966 +reaction('CCY(COCC)OH + H => OH + C2H3COCH3 + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1967 +reaction('CCY(COCC)OH + O => OH + C2H3COCH3 + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1968 +reaction('CCY(COCC)OH + OH => OH + C2H3COCH3 + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1969 +reaction('CCY(COCC)OH + HO2 => OH + C2H3COCH3 + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1970 +reaction('CCY(COCC)OH + CH3 => OH + C2H3COCH3 + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1971 +reaction('CCY(COCC)OH + CH3O2 => OH + C2H3COCH3 + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1972 +reaction('CCY(COCC)OH + H => OH + SC3H5CHO + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1973 +reaction('CCY(COCC)OH + O => OH + SC3H5CHO + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1974 +reaction('CCY(COCC)OH + OH => OH + SC3H5CHO + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1975 +reaction('CCY(COCC)OH + HO2 => OH + SC3H5CHO + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1976 +reaction('CCY(COCC)OH + CH3 => OH + SC3H5CHO + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1977 +reaction('CCY(COCC)OH + CH3O2 => OH + SC3H5CHO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1978 +reaction('CCY(COCC)OH + H => C2H3OH + CH3CO + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1979 +reaction('CCY(COCC)OH + O => C2H3OH + CH3CO + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1980 +reaction('CCY(COCC)OH + OH => C2H3OH + CH3CO + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1981 +reaction('CCY(COCC)OH + HO2 => C2H3OH + CH3CO + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1982 +reaction('CCY(COCC)OH + CH3 => C2H3OH + CH3CO + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1983 +reaction('CCY(COCC)OH + CH3O2 => C2H3OH + CH3CO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1984 +reaction('CCY(COCC)OH + H => HCO + SC3H5OH + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1985 +reaction('CCY(COCC)OH + O => HCO + SC3H5OH + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1986 +reaction('CCY(COCC)OH + OH => HCO + SC3H5OH + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 1987 +reaction('CCY(COCC)OH + HO2 => HCO + SC3H5OH + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 1988 +reaction('CCY(COCC)OH + CH3 => HCO + SC3H5OH + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 1989 +reaction('CCY(COCC)OH + CH3O2 => HCO + SC3H5OH + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 1990 +reaction('SQC4H7OHP-4 + O2 <=> SQC4H7OHP-4O2', [3.433000e+16, -1.627, 198.7]) + +# Reaction 1991 +reaction('PQC4H7OHS-3 + O2 <=> PQC4H7OHS-3O2', [1.744000e+14, -0.816, -536.5]) + +# Reaction 1992 +reaction('SQC4H7OHP-4O2 <=> C4H6OHOOH1-4-3 + HO2', [1.440000e+07, 1.38, 28900.0]) + +# Reaction 1993 +reaction('SQC4H7OHP-4O2 <=> NC4KET24OH-1 + OH', [5.790000e+01, 2.9, 17000.0]) + +# Reaction 1994 +reaction('PQC4H7OHS-3O2 <=> C4H6OHOOH1-3-4 + HO2', [3.640000e+14, -0.711, 32710.0]) + +# Reaction 1995 +reaction('PQC4H7OHS-3O2 <=> C4H6OHOOH2-2-1 + HO2', [2.440000e+13, -0.253, 32590.0]) + +# Reaction 1996 +reaction('PQC4H7OHS-3O2 <=> NC4KET13OH-2 + OH', [1.090000e+04, 2.4, 19900.0]) + +# Reaction 1997 +reaction('PQC4H7OHS-3O2 <=> NC4KET24OH-3 + OH', [1.490000e+09, 0.109, 41390.0]) + +# Reaction 1998 +reaction('NC4KET24OH-1 => CH2O + HOCH2COCH2 + OH', [1.500000e+16, 0.0, 43000.0]) + +# Reaction 1999 +reaction('NC4KET24OH-3 => CH2O + CH3COCHOH + OH', [1.500000e+16, 0.0, 43000.0]) + +# Reaction 2000 +reaction('CH3COCHOH <=> CH3COCH2O', [5.480000e+45, -11.63, 44328.0]) + +# Reaction 2001 +reaction('CH3COCHOH <=> CH3COCHO + H', [5.690000e+52, -13.38, 45049.0]) + +# Reaction 2002 +reaction('CH3COCHOH + O2 <=> CH3COCHO + HO2', [5.260000e+17, -1.638, 869.0]) + +# Reaction 2003 +reaction('PQC4H7OHS-3O2 <=> C4H7O2-1,3OOH', [2.910000e+12, -0.226, 22300.0]) + +# Reaction 2004 +reaction('C4H7O2-1,3OOH => C3KET12 + CH2O + OH', [5.360000e+12, -0.08, 10790.0]) + +# Reaction 2005 +reaction('C4H7O2-1,3OOH => HO2CH2CHO + CH3CHO + OH', [6.700000e+39, -8.38, 22782.0]) + +# Reaction 2006 +reaction('C2H3OH + C2H5 <=> SC4H8OH-1', [6.400000e+06, 1.6708958, 10270.243]) + +# Reaction 2007 +reaction('C4H71-2OH + H <=> SC4H8OH-2', [1.400000e+08, 1.5155021, 218.84142]) + +# Reaction 2008 +reaction('C2H5COCH3 + H <=> SC4H8OH-2', [7.000000e+07, 1.8013421, 13223.122]) + +# Reaction 2009 +reaction('SC4H8OH-1 <=> PC4H8OH-3', [2.900000e+08, 1.3771432, 37865.971]) + +# Reaction 2010 +reaction('SC4H8OH-1 <=> PC4H8OH-4', [2.900000e+08, 1.3771432, 37865.971]) + +# Reaction 2011 +reaction('SC4H8OH-3 + O2 <=> SC4H8OH-3O2', [3.600000e+12, 0.0, 0.0]) + +# Reaction 2012 +reaction('SC4H8OH-3O2 <=> C4H71-3OH + HO2', [3.640000e+14, -0.711, 32710.0]) + +# Reaction 2013 +reaction('SC4H8OH-3O2 <=> C4H72-2OH + HO2', [2.440000e+13, -0.253, 32590.0]) + +# Reaction 2014 +reaction('SC4H8OH-3O2 <=> NC4KET23OH + OH', [1.490000e+09, 0.109, 41390.0]) + +# Reaction 2015 +reaction('C4H71-3OH + OH <=> C4H63,1-3OH + H2O', [2.020000e+06, 2.2, -437.2]) + +# Reaction 2016 +reaction('C4H71-3OH + HO2 <=> C4H63,1-3OH + H2O2', [3.910000e-01, 3.97, 11702.0]) + +# Reaction 2017 +reaction('C4H72-2OH + OH <=> C4H63,1-3OH + H2O', [2.020000e+06, 2.2, -437.2]) + +# Reaction 2018 +reaction('C4H72-2OH + HO2 <=> C4H63,1-3OH + H2O2', [3.910000e-01, 3.97, 11702.0]) + +# Reaction 2019 +reaction('C4H63,1-3OH <=> C4H6 + OH', [7.035000e+16, -1.012, 36070.0]) + +# Reaction 2020 +reaction('NC4KET23OH + OH <=> CH3COCOHCH3 + H2O', [8.450000e+11, 0.0, -228.0]) + +# Reaction 2021 +reaction('NC4KET23OH + HO2 <=> CH3COCOHCH3 + H2O2', [2.000000e+11, 0.0, 8698.0]) + +# Reaction 2022 +reaction('NC4KET23OH + O <=> CH3COCOHCH3 + OH', [3.070000e+13, 0.0, 3400.0]) + +# Reaction 2023 +reaction('NC4KET23OH + H <=> CH3COCOHCH3 + H2', [4.460000e+06, 2.0, 3200.0]) + +# Reaction 2024 +reaction('NC4KET23OH + O2 <=> CH3COCOHCH3 + HO2', [1.550000e+13, 0.0, 41970.0]) + +# Reaction 2025 +reaction('NC4KET23OH + CH3 <=> CH3COCOHCH3 + CH4', [1.740000e+00, 3.46, 3680.0]) + +# Reaction 2026 +reaction('NC4KET23OH + CH3O <=> CH3COCOHCH3 + CH3OH', [1.450000e+11, 0.0, 2771.0]) + +# Reaction 2027 +reaction('NC4KET23OH + CH3O2 <=> CH3COCOHCH3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) + +# Reaction 2028 +reaction('NC4KET23OH + C2H3 <=> CH3COCOHCH3 + C2H4', [3.000000e+11, 0.0, 3400.0]) + +# Reaction 2029 +reaction('NC4KET23OH + C2H5 <=> CH3COCOHCH3 + C2H6', [3.000000e+10, 0.0, 8600.0]) + +# Reaction 2030 +reaction('CH3COHCO + CH3 <=> CH3COCOHCH3', [1.230000e+11, 0.0, 7800.0]) + +# Reaction 2031 +reaction('CH3COHCO + OH <=> SC2H4OH + CO2', [1.730000e+12, 0.0, -1010.0]) + +# Reaction 2032 +reaction('CH3COHCO + H <=> SC2H4OH + CO', [4.400000e+12, 0.0, 1459.0]) + +# Reaction 2033 +reaction('SC4H8OH-3O2 <=> SQC4H8OS', [2.910000e+12, -0.226, 22300.0]) + +# Reaction 2034 +reaction('SC4H8OH-3O2 <=> SQC4H7OHS-4', [1.439000e+07, 1.4, 20800.0]) + +# Reaction 2035 +reaction('SQC4H8OS => CH3CHO + CH3CHO + OH', [2.680000e+13, -0.08, 10790.0]) + +# Reaction 2036 +reaction('SQC4H7OHS-4 <=> CCY(COCC)OH + OH', [2.440000e+09, 0.78, 18000.0]) + +# Reaction 2037 +reaction('SQC4H7OHS-4 => OH + CH3CHO + C2H3OH', [3.080000e+08, 1.5, 23500.0]) + +# Reaction 2038 +reaction('SQC4H7OHS-4 + O2 <=> SQC4H7OHS-4O2', [3.433000e+16, -1.627, 198.7]) + +# Reaction 2039 +reaction('SQC4H7OHS-4O2 <=> NC4KET24OH-3 + OH', [5.790000e+01, 2.9, 17000.0]) + +# Reaction 2040 +reaction('SQC4H7OHS-4O2 <=> NC4KET13OH-2 + OH', [1.490000e+09, 0.109, 41390.0]) + +# Reaction 2041 +reaction('SQC4H7OHS-4O2 <=> C4H6OHOOH1-2-3 + HO2', [2.440000e+13, -0.253, 32590.0]) + +# Reaction 2042 +reaction('C4H6OHOOH1-2-3 => CH2COHCHO + CH3 + OH', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 2043 +reaction('C4H6OHOOH1-2-3 => CH3CHO + SC2H2OH + OH', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 2044 +reaction('C4H6OHOOH1-3-4 => CH2O + PC3H4OH-3 + OH', [1.500000e+16, 0.0, 42000.0]) + +# Reaction 2045 +reaction('C4H6OHOOH1-4-3 => C2H3CHO + CH2OH + OH', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 2046 +reaction('C4H6OHOOH1-4-3 => HOCH2CHO + C2H3 + OH', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 2047 +reaction('C4H6OHOOH2-2-1 => CH2O + PC3H4OH-1 + OH', [1.500000e+16, 0.0, 42000.0]) + +# Reaction 2048 +reaction('SC2H2OH + HCO <=> CH2COHCHO', [1.810000e+13, 0.0, 0.0]) + +# Reaction 2049 +reaction('CH2COHCHO + H <=> CH2COHCO + H2', [1.340000e+13, 0.0, 3300.0]) + +# Reaction 2050 +reaction('CH2COHCHO + O <=> CH2COHCO + OH', [5.940000e+12, 0.0, 1868.0]) + +# Reaction 2051 +reaction('CH2COHCHO + OH <=> CH2COHCO + H2O', [9.240000e+06, 1.5, -962.0]) + +# Reaction 2052 +reaction('CH2COHCHO + O2 <=> CH2COHCO + HO2', [1.005000e+13, 0.0, 40700.0]) + +# Reaction 2053 +reaction('CH2COHCHO + HO2 <=> CH2COHCO + H2O2', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 2054 +reaction('CH2COHCHO + CH3 <=> CH2COHCO + CH4', [2.608000e+06, 1.78, 5911.0]) + +# Reaction 2055 +reaction('CH2COHCHO + C2H3 <=> CH2COHCO + C2H4', [1.740000e+12, 0.0, 8440.0]) + +# Reaction 2056 +reaction('CH2COHCHO + CH3O <=> CH2COHCO + CH3OH', [1.000000e+12, 0.0, 3300.0]) + +# Reaction 2057 +reaction('CH2COHCHO + CH3O2 <=> CH2COHCO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 2058 +reaction('SC2H2OH + CO <=> CH2COHCO', [1.510000e+11, 0.0, 4810.0]) + +# Reaction 2059 +reaction('SC2H2OH <=> C2H2OH', [2.650000e+36, -8.86, 51019.0]) + +# Reaction 2060 +reaction('SC2H2OH <=> CH2CO + H', [5.690000e+52, -13.38, 45049.0]) + +# Reaction 2061 +reaction('SC2H2OH <=> HCCOH + H', [5.400000e+46, -11.63, 44323.0]) + +# Reaction 2062 +reaction('SC2H2OH + O2 <=> CH2CO + HO2', [5.260000e+17, -1.638, 869.0]) + +# Reaction 2063 +reaction('SC2H2OH + O2 <=> HCCOH + HO2', [5.512000e+03, 2.495, -414.0]) + +# Reaction 2064 +reaction('SQC4H7OHS-4O2 <=> C4H7O2-1,3OOH', [9.300000e+10, -0.036, 22890.0]) + +# Reaction 2065 +pdep_arrhenius('IC4H8OH-IT + O2 <=> TQJC4H8OH', + [(0.001, 'atm'), 1.050000e+114, -33.81, 24741.0], + [(0.01, 'atm'), 2.130000e+114, -33.44, 26448.0], + [(0.1, 'atm'), 1.620000e+110, -31.75, 26612.0], + [(1.0, 'atm'), 6.000000e+101, -28.79, 25197.0], + [(10.0, 'atm'), 5.360000e+89, -24.76, 22402.0], + [(40.0, 'atm'), 1.550000e+81, -21.95, 20197.0], + [(100.0, 'atm'), 1.510000e+75, -20.0, 18578.0], + [(200.0, 'atm'), 3.160000e+70, -18.48, 17287.0]) + +# Reaction 2066 +pdep_arrhenius('IC4H8OH-TI + O2 <=> IQJC4H8OH', + [(0.001, 'atm'), 3.340000e+111, -32.67, 25143.0], + [(0.01, 'atm'), 4.840000e+107, -31.05, 25460.0], + [(0.1, 'atm'), 2.410000e+100, -28.42, 24474.0], + [(1.0, 'atm'), 4.550000e+89, -24.78, 22176.0], + [(10.0, 'atm'), 1.140000e+76, -20.31, 18721.0], + [(40.0, 'atm'), 9.250000e+66, -17.35, 16238.0], + [(100.0, 'atm'), 6.200000e+60, -15.36, 14499.0], + [(200.0, 'atm'), 1.300000e+56, -13.86, 13159.0]) + +# Reaction 2067 +pdep_arrhenius('IC4H8OH-IT + O2 <=> TQC4H8OI', + [(0.001, 'atm'), 6.360000e+104, -33.74, 22390.0], + [(0.01, 'atm'), 7.960000e+103, -33.01, 22966.0], + [(0.1, 'atm'), 6.990000e+96, -30.48, 20584.0], + [(1.0, 'atm'), 1.040000e+88, -27.47, 16629.0], + [(10.0, 'atm'), 3.130000e+96, -29.62, 20346.0], + [(40.0, 'atm'), 2.790000e+105, -32.04, 24971.0], + [(100.0, 'atm'), 4.640000e+109, -33.12, 27657.0], + [(200.0, 'atm'), 2.060000e+111, -33.48, 29197.0]) + +# Reaction 2068 +pdep_arrhenius('IC4H8OH-IT + O2 <=> QC4H7OHP', + [(0.001, 'atm'), 1.180000e+118, -37.6, 26229.0], + [(0.01, 'atm'), 1.910000e+131, -40.73, 34079.0], + [(0.1, 'atm'), 5.810000e+138, -42.17, 40750.0], + [(1.0, 'atm'), 5.050000e+134, -40.19, 43580.0], + [(10.0, 'atm'), 2.070000e+117, -34.26, 41516.0], + [(40.0, 'atm'), 1.710000e+101, -29.04, 38094.0], + [(100.0, 'atm'), 1.250000e+89, -25.15, 35203.0], + [(200.0, 'atm'), 2.980000e+79, -22.09, 32802.0]) + +# Reaction 2069 +pdep_arrhenius('IC4H8OH-IT + O2 <=> TQC4H7OHI', + [(0.001, 'atm'), 1.760000e+53, -19.87, 9019.0], + [(0.01, 'atm'), 4.680000e+67, -23.92, 11892.0], + [(0.1, 'atm'), 2.070000e+91, -30.58, 17347.0], + [(1.0, 'atm'), 2.840000e+100, -32.4, 20041.0], + [(10.0, 'atm'), 1.160000e+115, -35.81, 27656.0], + [(40.0, 'atm'), 4.870000e+123, -37.83, 33314.0], + [(100.0, 'atm'), 7.950000e+124, -37.82, 35683.0], + [(200.0, 'atm'), 4.580000e+122, -36.86, 36374.0]) + +# Reaction 2070 +pdep_arrhenius('IC4H8OH-TI + O2 <=> IQC4H8OT', + [(0.001, 'atm'), 1.120000e+102, -32.4, 23496.0], + [(0.01, 'atm'), 4.230000e+95, -30.04, 22067.0], + [(0.1, 'atm'), 3.450000e+83, -26.08, 17114.0], + [(1.0, 'atm'), 8.160000e+82, -25.61, 16198.0], + [(10.0, 'atm'), 1.040000e+97, -29.54, 22648.0], + [(40.0, 'atm'), 7.250000e+103, -31.42, 26487.0], + [(100.0, 'atm'), 2.480000e+106, -32.06, 28397.0], + [(200.0, 'atm'), 1.390000e+107, -32.2, 29446.0]) + +# Reaction 2071 +pdep_arrhenius('IC4H8OH-TI + O2 <=> IQC4H7OHT', + [(0.001, 'atm'), 1.030000e+115, -35.13, 25407.0], + [(0.01, 'atm'), 1.100000e+129, -38.89, 32891.0], + [(0.1, 'atm'), 5.150000e+135, -40.38, 38573.0], + [(1.0, 'atm'), 7.270000e+129, -38.13, 39933.0], + [(10.0, 'atm'), 4.500000e+112, -32.49, 37045.0], + [(40.0, 'atm'), 7.720000e+97, -27.79, 33612.0], + [(100.0, 'atm'), 5.170000e+86, -24.26, 30799.0], + [(200.0, 'atm'), 4.700000e+77, -21.41, 28440.0]) + +# Reaction 2072 +pdep_arrhenius('IC4H8OH-IT + O2 <=> IC4H7OH + HO2', + [(0.001, 'atm'), 1.210000e+26, -5.09, 5755.0], + [(0.01, 'atm'), 1.410000e+31, -6.55, 8781.0], + [(0.1, 'atm'), 5.080000e+34, -7.53, 11702.0], + [(1.0, 'atm'), 1.670000e+34, -7.27, 13418.0], + [(10.0, 'atm'), 2.820000e+28, -5.41, 13318.0], + [(40.0, 'atm'), 2.500000e+22, -3.52, 12314.0], + [(100.0, 'atm'), 2.820000e+17, -1.99, 11286.0], + [(200.0, 'atm'), 1.930000e+13, -0.71, 10340.0], + options='duplicate') + +# Reaction 2073 +pdep_arrhenius('IC4H8OH-IT + O2 <=> IC4H7OH + HO2', + [(0.001, 'atm'), 2.450000e+21, -4.19, 6837.0], + [(0.01, 'atm'), 1.400000e+30, -6.75, 11554.0], + [(0.1, 'atm'), 9.110000e+39, -9.56, 17834.0], + [(1.0, 'atm'), 5.160000e+42, -10.17, 22412.0], + [(10.0, 'atm'), 6.070000e+32, -6.94, 22738.0], + [(40.0, 'atm'), 3.880000e+20, -3.14, 20677.0], + [(100.0, 'atm'), 3.320000e+10, -0.03, 18552.0], + [(200.0, 'atm'), 1.220000e+02, 2.57, 16623.0], + options='duplicate') + +# Reaction 2074 +pdep_arrhenius('IC4H8OH-IT + O2 <=> SC4H7OH-I + HO2', + [(0.001, 'atm'), 1.260000e+25, -4.69, 5755.0], + [(0.01, 'atm'), 1.440000e+30, -6.15, 8785.0], + [(0.1, 'atm'), 4.780000e+33, -7.11, 11695.0], + [(1.0, 'atm'), 1.400000e+33, -6.84, 13395.0], + [(10.0, 'atm'), 2.120000e+27, -4.96, 13277.0], + [(40.0, 'atm'), 1.780000e+21, -3.07, 12265.0], + [(100.0, 'atm'), 1.970000e+16, -1.53, 11234.0], + [(200.0, 'atm'), 1.320000e+12, -0.25, 10285.0], + options='duplicate') + +# Reaction 2075 +pdep_arrhenius('IC4H8OH-IT + O2 <=> SC4H7OH-I + HO2', + [(0.001, 'atm'), 3.220000e+23, -4.69, 5341.0], + [(0.01, 'atm'), 4.800000e+28, -6.18, 8461.0], + [(0.1, 'atm'), 1.710000e+32, -7.16, 11410.0], + [(1.0, 'atm'), 1.530000e+32, -7.02, 13378.0], + [(10.0, 'atm'), 5.550000e+29, -6.14, 15100.0], + [(40.0, 'atm'), 1.720000e+26, -4.97, 15849.0], + [(100.0, 'atm'), 4.460000e+21, -3.51, 15644.0], + [(200.0, 'atm'), 5.060000e+16, -1.96, 14979.0], + options='duplicate') + +# Reaction 2076 +pdep_arrhenius('IC4H8OH-IT + O2 => CH3COCH3 + CH2O + OH', + [(0.001, 'atm'), 3.030000e+37, -8.35, 6940.0], + [(0.01, 'atm'), 1.070000e+42, -9.64, 9965.0], + [(0.1, 'atm'), 9.220000e+43, -10.12, 12427.0], + [(1.0, 'atm'), 1.140000e+42, -9.42, 13806.0], + [(10.0, 'atm'), 1.800000e+38, -8.13, 15131.0], + [(40.0, 'atm'), 1.610000e+34, -6.8, 15691.0], + [(100.0, 'atm'), 7.000000e+29, -5.41, 15552.0], + [(200.0, 'atm'), 3.740000e+25, -4.06, 15118.0]) + +# Reaction 2077 +pdep_arrhenius('IC4H8OH-IT + O2 <=> CCY(CCO)COH + OH', + [(0.001, 'atm'), 2.110000e+18, -2.87, 6870.0], + [(0.01, 'atm'), 3.020000e+27, -5.54, 11842.0], + [(0.1, 'atm'), 1.360000e+37, -8.29, 18165.0], + [(1.0, 'atm'), 1.210000e+39, -8.66, 22517.0], + [(10.0, 'atm'), 1.530000e+28, -5.13, 22530.0], + [(40.0, 'atm'), 2.720000e+15, -1.16, 20283.0], + [(100.0, 'atm'), 1.060000e+05, 2.06, 18044.0], + [(200.0, 'atm'), 2.300000e-04, 4.73, 16037.0]) + +# Reaction 2078 +pdep_arrhenius('IC4H8OH-IT + O2 <=> C2CY(COC)OH + OH', + [(0.001, 'atm'), 1.420000e+32, -6.95, 6210.0], + [(0.01, 'atm'), 5.190000e+36, -8.24, 9233.0], + [(0.1, 'atm'), 5.770000e+38, -8.76, 11715.0], + [(1.0, 'atm'), 2.860000e+36, -7.95, 12823.0], + [(10.0, 'atm'), 1.370000e+32, -6.51, 13646.0], + [(40.0, 'atm'), 2.150000e+29, -5.56, 14541.0], + [(100.0, 'atm'), 1.200000e+26, -4.51, 14778.0], + [(200.0, 'atm'), 3.310000e+22, -3.37, 14606.0]) + +# Reaction 2079 +pdep_arrhenius('IC4H8OH-TI + O2 <=> IC3H6OHCHO + OH', + [(0.001, 'atm'), 1.590000e+15, -1.63, 8947.0], + [(0.01, 'atm'), 5.070000e+20, -3.24, 11938.0], + [(0.1, 'atm'), 5.000000e+25, -4.66, 15251.0], + [(1.0, 'atm'), 3.180000e+26, -4.79, 17388.0], + [(10.0, 'atm'), 6.000000e+20, -2.95, 17297.0], + [(40.0, 'atm'), 1.700000e+14, -0.91, 16099.0], + [(100.0, 'atm'), 7.910000e+08, 0.73, 14913.0], + [(200.0, 'atm'), 3.030000e+04, 2.08, 13854.0]) + +# Reaction 2080 +pdep_arrhenius('IC4H8OH-TI + O2 => CH3COCH3 + CH2O + OH', + [(0.001, 'atm'), 4.390000e+48, -11.88, 11603.0], + [(0.01, 'atm'), 9.820000e+50, -12.49, 14143.0], + [(0.1, 'atm'), 3.430000e+49, -11.94, 15561.0], + [(1.0, 'atm'), 2.430000e+45, -10.56, 16415.0], + [(10.0, 'atm'), 4.980000e+39, -8.68, 17473.0], + [(40.0, 'atm'), 7.990000e+33, -6.83, 17502.0], + [(100.0, 'atm'), 1.020000e+29, -5.28, 17165.0], + [(200.0, 'atm'), 7.180000e+24, -3.99, 16747.0]) + +# Reaction 2081 +pdep_arrhenius('IC4H8OH-TI + O2 <=> CH3 + C3KET21', + [(0.001, 'atm'), 2.910000e+40, -9.23, 10830.0], + [(0.01, 'atm'), 9.660000e+43, -10.2, 13698.0], + [(0.1, 'atm'), 1.340000e+44, -10.13, 15661.0], + [(1.0, 'atm'), 2.570000e+41, -9.18, 17047.0], + [(10.0, 'atm'), 1.820000e+36, -7.46, 18330.0], + [(40.0, 'atm'), 8.820000e+29, -5.44, 18205.0], + [(100.0, 'atm'), 1.740000e+24, -3.65, 17600.0], + [(200.0, 'atm'), 2.160000e+19, -2.12, 16925.0]) + +# Reaction 2082 +pdep_arrhenius('IC4H8OH-TI + O2 => IC3H5OH + CH2O + OH', + [(0.001, 'atm'), 5.100000e+24, -4.31, 13009.0], + [(0.01, 'atm'), 6.910000e+33, -6.97, 17935.0], + [(0.1, 'atm'), 1.740000e+41, -9.03, 23613.0], + [(1.0, 'atm'), 2.260000e+36, -7.32, 25633.0], + [(10.0, 'atm'), 3.150000e+17, -1.4, 22782.0], + [(40.0, 'atm'), 9.350000e+00, 3.71, 19114.0], + [(100.0, 'atm'), 5.590000e-12, 7.46, 16156.0], + [(200.0, 'atm'), 1.270000e-21, 10.41, 13733.0]) + +# Reaction 2083 +pdep_arrhenius('IC4H8OH-TI + O2 <=> CCY(CCOC)OH + OH', + [(0.001, 'atm'), 3.060000e+33, -7.24, 11476.0], + [(0.01, 'atm'), 6.560000e+42, -9.92, 17197.0], + [(0.1, 'atm'), 8.240000e+46, -10.95, 22090.0], + [(1.0, 'atm'), 4.480000e+38, -8.22, 23019.0], + [(10.0, 'atm'), 1.010000e+18, -1.77, 19496.0], + [(40.0, 'atm'), 1.160000e+01, 3.44, 15637.0], + [(100.0, 'atm'), 4.850000e-12, 7.23, 12599.0], + [(200.0, 'atm'), 8.640000e-22, 10.21, 10126.0]) + +# Reaction 2084 +pdep_arrhenius('TQJC4H8OH <=> TQC4H8OI', + [(0.001, 'atm'), 3.780000e+50, -12.91, 31539.0], + [(0.01, 'atm'), 1.420000e+45, -10.94, 30864.0], + [(0.1, 'atm'), 1.500000e+40, -9.21, 29932.0], + [(1.0, 'atm'), 3.120000e+35, -7.64, 28864.0], + [(10.0, 'atm'), 2.730000e+29, -5.67, 27243.0], + [(40.0, 'atm'), 8.880000e+25, -4.54, 26272.0], + [(100.0, 'atm'), 4.600000e+23, -3.8, 25622.0], + [(200.0, 'atm'), 9.080000e+21, -3.25, 25131.0]) + +# Reaction 2085 +pdep_arrhenius('TQJC4H8OH <=> QC4H7OHP', + [(0.001, 'atm'), 9.160000e+62, -18.02, 45297.0], + [(0.01, 'atm'), 2.560000e+62, -17.1, 47393.0], + [(0.1, 'atm'), 1.250000e+59, -15.61, 47984.0], + [(1.0, 'atm'), 1.970000e+53, -13.49, 47281.0], + [(10.0, 'atm'), 1.910000e+43, -10.15, 44926.0], + [(40.0, 'atm'), 7.680000e+36, -8.05, 43267.0], + [(100.0, 'atm'), 3.490000e+32, -6.64, 42089.0], + [(200.0, 'atm'), 1.770000e+29, -5.57, 41173.0]) + +# Reaction 2086 +pdep_arrhenius('TQJC4H8OH <=> TQC4H7OHI', + [(0.001, 'atm'), 9.570000e+58, -15.99, 38293.0], + [(0.01, 'atm'), 7.270000e+54, -14.25, 38593.0], + [(0.1, 'atm'), 8.300000e+49, -12.44, 38031.0], + [(1.0, 'atm'), 1.900000e+44, -10.51, 36905.0], + [(10.0, 'atm'), 2.180000e+36, -7.9, 34865.0], + [(40.0, 'atm'), 4.100000e+31, -6.36, 33581.0], + [(100.0, 'atm'), 3.000000e+28, -5.35, 32704.0], + [(200.0, 'atm'), 1.340000e+26, -4.59, 32035.0]) + +# Reaction 2087 +pdep_arrhenius('IQJC4H8OH <=> IQC4H8OT', + [(0.001, 'atm'), 1.040000e+45, -11.2, 31755.0], + [(0.01, 'atm'), 2.900000e+40, -9.62, 30945.0], + [(0.1, 'atm'), 4.850000e+35, -8.01, 29850.0], + [(1.0, 'atm'), 2.620000e+30, -6.28, 28498.0], + [(10.0, 'atm'), 3.370000e+24, -4.37, 26873.0], + [(40.0, 'atm'), 9.750000e+20, -3.23, 25861.0], + [(100.0, 'atm'), 5.610000e+18, -2.52, 25208.0], + [(200.0, 'atm'), 1.440000e+17, -2.01, 24740.0]) + +# Reaction 2088 +pdep_arrhenius('IQJC4H8OH <=> IQC4H7OHT', + [(0.001, 'atm'), 1.360000e+50, -12.93, 36743.0], + [(0.01, 'atm'), 3.360000e+45, -11.27, 36143.0], + [(0.1, 'atm'), 1.130000e+40, -9.41, 34990.0], + [(1.0, 'atm'), 5.930000e+33, -7.33, 33438.0], + [(10.0, 'atm'), 4.240000e+26, -5.0, 31502.0], + [(40.0, 'atm'), 1.970000e+22, -3.61, 30275.0], + [(100.0, 'atm'), 3.430000e+19, -2.72, 29477.0], + [(200.0, 'atm'), 3.690000e+17, -2.09, 28900.0]) + +# Reaction 2089 +pdep_arrhenius('TQJC4H8OH <=> IC4H7OH + HO2', + [(0.001, 'atm'), 9.730000e+65, -18.5, 42975.0], + [(0.01, 'atm'), 1.040000e+64, -17.25, 44419.0], + [(0.1, 'atm'), 7.900000e+59, -15.59, 44504.0], + [(1.0, 'atm'), 9.350000e+53, -13.49, 43566.0], + [(10.0, 'atm'), 4.130000e+44, -10.39, 41279.0], + [(40.0, 'atm'), 6.570000e+38, -8.49, 39745.0], + [(100.0, 'atm'), 8.320000e+34, -7.23, 38675.0], + [(200.0, 'atm'), 9.460000e+31, -6.28, 37849.0], + options='duplicate') + +# Reaction 2090 +pdep_arrhenius('TQJC4H8OH <=> IC4H7OH + HO2', + [(0.001, 'atm'), 5.270000e+64, -18.0, 42872.0], + [(0.01, 'atm'), 4.820000e+62, -16.74, 44284.0], + [(0.1, 'atm'), 3.420000e+58, -15.07, 44348.0], + [(1.0, 'atm'), 4.050000e+52, -12.97, 43402.0], + [(10.0, 'atm'), 1.930000e+43, -9.88, 41120.0], + [(40.0, 'atm'), 3.280000e+37, -7.99, 39593.0], + [(100.0, 'atm'), 4.350000e+33, -6.74, 38527.0], + [(200.0, 'atm'), 5.130000e+30, -5.79, 37706.0], + options='duplicate') + +# Reaction 2091 +pdep_arrhenius('IQJC4H8OH <=> IC3H6OHCHO + OH', + [(0.001, 'atm'), 3.580000e+71, -20.62, 52656.0], + [(0.01, 'atm'), 9.670000e+71, -20.08, 54935.0], + [(0.1, 'atm'), 3.390000e+67, -18.18, 55330.0], + [(1.0, 'atm'), 7.260000e+58, -15.09, 54016.0], + [(10.0, 'atm'), 4.570000e+46, -11.01, 51172.0], + [(40.0, 'atm'), 4.310000e+38, -8.38, 49054.0], + [(100.0, 'atm'), 2.120000e+33, -6.66, 47587.0], + [(200.0, 'atm'), 2.720000e+29, -5.41, 46486.0]) + +# Reaction 2092 +pdep_arrhenius('TQC4H8OI => CH3COCH3 + CH2O + OH', + [(0.001, 'atm'), 8.090000e+38, -9.91, 19096.0], + [(0.01, 'atm'), 9.090000e+39, -9.93, 19135.0], + [(0.1, 'atm'), 1.890000e+41, -10.02, 19407.0], + [(1.0, 'atm'), 7.470000e+23, -4.1, 14658.0], + [(10.0, 'atm'), 2.950000e+33, -6.75, 18685.0], + [(40.0, 'atm'), 4.240000e+36, -7.56, 20307.0], + [(100.0, 'atm'), 7.830000e+36, -7.54, 20747.0], + [(200.0, 'atm'), 7.630000e+35, -7.17, 20641.0]) + +# Reaction 2093 +pdep_arrhenius('QC4H7OHP <=> IC4H7OH + HO2', + [(0.001, 'atm'), 3.290000e+57, -15.64, 28576.0], + [(0.01, 'atm'), 9.650000e+58, -15.75, 29927.0], + [(0.1, 'atm'), 2.190000e+50, -12.66, 28547.0], + [(1.0, 'atm'), 1.670000e+49, -12.05, 29204.0], + [(10.0, 'atm'), 7.080000e+40, -9.26, 27188.0], + [(40.0, 'atm'), 1.320000e+30, -5.82, 24071.0], + [(100.0, 'atm'), 1.150000e+30, -5.8, 24053.0], + [(200.0, 'atm'), 1.120000e+30, -5.8, 24050.0]) + +# Reaction 2094 +pdep_arrhenius('QC4H7OHP <=> CCY(CCO)COH + OH', + [(0.001, 'atm'), 1.110000e+51, -12.97, 28497.0], + [(0.01, 'atm'), 5.580000e+51, -12.87, 29529.0], + [(0.1, 'atm'), 3.030000e+44, -10.28, 28326.0], + [(1.0, 'atm'), 1.420000e+44, -9.98, 28986.0], + [(10.0, 'atm'), 9.690000e+37, -7.93, 27491.0], + [(40.0, 'atm'), 5.900000e+29, -5.3, 25095.0], + [(100.0, 'atm'), 5.270000e+29, -5.29, 25081.0], + [(200.0, 'atm'), 5.150000e+29, -5.28, 25078.0]) + +# Reaction 2095 +pdep_arrhenius('TQC4H7OHI <=> C2CY(COC)OH + OH', + [(0.001, 'atm'), 1.100000e+31, -7.21, 14640.0], + [(0.01, 'atm'), 1.370000e+32, -7.24, 14716.0], + [(0.1, 'atm'), 3.340000e+33, -7.35, 15127.0], + [(1.0, 'atm'), 1.860000e+23, -3.68, 12864.0], + [(10.0, 'atm'), 9.880000e+31, -6.23, 16040.0], + [(40.0, 'atm'), 1.250000e+34, -6.78, 17056.0], + [(100.0, 'atm'), 7.730000e+33, -6.67, 17176.0], + [(200.0, 'atm'), 2.130000e+33, -6.45, 17170.0]) + +# Reaction 2096 +pdep_arrhenius('TQC4H7OHI <=> SC4H7OH-I + HO2', + [(0.001, 'atm'), 6.010000e+27, -7.27, 14658.0], + [(0.01, 'atm'), 7.780000e+28, -7.3, 14733.0], + [(0.1, 'atm'), 3.270000e+30, -7.48, 15191.0], + [(1.0, 'atm'), 2.810000e+17, -2.82, 12336.0], + [(10.0, 'atm'), 1.920000e+26, -5.22, 16146.0], + [(40.0, 'atm'), 7.610000e+27, -5.49, 17483.0], + [(100.0, 'atm'), 1.910000e+26, -4.86, 17429.0], + [(200.0, 'atm'), 2.940000e+24, -4.18, 17285.0]) + +# Reaction 2097 +pdep_arrhenius('IQC4H7OHT => IC3H5OH + CH2O + OH', + [(0.001, 'atm'), 4.250000e+16, -3.66, 19364.0], + [(0.01, 'atm'), 2.980000e+33, -8.01, 27106.0], + [(0.1, 'atm'), 3.460000e+38, -8.83, 31412.0], + [(1.0, 'atm'), 7.070000e+28, -5.46, 29633.0], + [(10.0, 'atm'), 2.010000e+13, -0.43, 25278.0], + [(40.0, 'atm'), 1.430000e+13, -0.38, 25238.0], + [(100.0, 'atm'), 1.380000e+13, -0.38, 25234.0], + [(200.0, 'atm'), 1.370000e+13, -0.37, 25233.0]) + +# Reaction 2098 +pdep_arrhenius('IQC4H7OHT <=> CCY(CCOC)OH + OH', + [(0.001, 'atm'), 1.120000e+25, -5.59, 19349.0], + [(0.01, 'atm'), 7.200000e+32, -7.6, 23093.0], + [(0.1, 'atm'), 2.220000e+34, -7.65, 25130.0], + [(1.0, 'atm'), 2.400000e+27, -5.28, 23663.0], + [(10.0, 'atm'), 2.240000e+17, -2.04, 20810.0], + [(40.0, 'atm'), 1.820000e+17, -2.01, 20786.0], + [(100.0, 'atm'), 1.780000e+17, -2.01, 20783.0], + [(200.0, 'atm'), 1.770000e+17, -2.01, 20782.0]) + +# Reaction 2099 +pdep_arrhenius('IQC4H7OHT <=> IC4H7OOH + OH', + [(0.001, 'atm'), 6.070000e+13, -4.21, 22478.0], + [(0.01, 'atm'), 9.740000e+39, -10.89, 33616.0], + [(0.1, 'atm'), 2.180000e+49, -12.65, 40359.0], + [(1.0, 'atm'), 3.320000e+37, -8.42, 38539.0], + [(10.0, 'atm'), 2.340000e+16, -1.56, 32712.0], + [(40.0, 'atm'), 1.440000e+16, -1.49, 32656.0], + [(100.0, 'atm'), 1.380000e+16, -1.48, 32651.0], + [(200.0, 'atm'), 1.370000e+16, -1.48, 32649.0]) + +# Reaction 2100 +reaction('IQC4H8OT => CH3COCH3 + CH2O + OH', [3.640000e+09, 1.3, 23700.0]) + +# Reaction 2101 +reaction('IQC4H8OT <=> CH3 + C3KET21', [4.950000e+10, 0.83, 27900.0]) + +# Reaction 2102 +reaction('IQC4H7OHT <=> CH2COHCH2OOH + CH3', [4.950000e+10, 0.83, 27900.0]) + +# Reaction 2103 +reaction('TQC4H7OHI + O2 <=> TQC4H7OHIO2', [3.490000e+14, -0.816, -536.49]) + +# Reaction 2104 +reaction('IQC4H7OHT + O2 <=> IQC4H7OHTO2', [6.870000e+16, -1.627, 198.7]) + +# Reaction 2105 +reaction('TQC4H7OHIO2 <=> TQC4H7OHTO2', [2.956000e+09, 0.04, 16350.0]) + +# Reaction 2106 +reaction('TQC4H7OHTO2 <=> HOCOCQ(CH3)2 + OH', [1.750000e+08, 1.7, 26000.0]) + +# Reaction 2107 +reaction('IQC4H7OHTO2 <=> CHOC(CH3)OHCH2Q + OH', [1.200000e+10, 0.35, 15700.0]) + +# Reaction 2108 +reaction('TQC4H7OHIO2 <=> TQC4H7OHIQ-I', [2.560000e+12, -0.13, 34360.0]) + +# Reaction 2109 +reaction('TQC4H7OHIO2 <=> TQC4H7OHIQ-P', [5.690000e+08, 0.78, 21850.0]) + +# Reaction 2110 +reaction('IQC4H7OHTO2 <=> IQC4H7OHTQ-P', [2.063000e+07, 1.0, 21070.0]) + +# Reaction 2111 +reaction('IQC4H7OHTO2 <=> IQC4H8OTQ-I', [4.130000e+07, 1.0, 21070.0]) + +# Reaction 2112 +reaction('TQC4H7OHIQ-I => HO2CHO + CH3COCH3 + OH', [5.819000e+05, 2.4, 22790.0]) + +# Reaction 2113 +reaction('TQC4H7OHIQ-I <=> IC4KETIT + HO2', [1.829000e+10, 0.79, 15100.0]) + +# Reaction 2114 +reaction('TQC4H7OHIQ-P <=> IC3H5COHQ + HO2', [1.830000e+10, 0.79, 15100.0]) + +# Reaction 2115 +reaction('TQC4H7OHIQ-P <=> CH2CQCOHQ + CH3', [5.380000e+11, 0.07, 24800.0]) + +# Reaction 2116 +reaction('TQC4H7OHIQ-P => IC3H5Q + HOCHO + OH', [5.380000e+11, 0.07, 24800.0]) + +# Reaction 2117 +reaction('TQC4H7OHIQ-P <=> COHQCYC(COC) + OH', [2.280000e+08, 1.29, 9890.0]) + +# Reaction 2118 +reaction('TQC4H7OHIQ-P <=> QCYC(CCOC)OH + OH', [4.580000e+15, -1.08, 18440.0]) + +# Reaction 2119 +reaction('IQC4H7OHTQ-P => OH + CH2O + CH2COHCH2OOH', [1.200000e+10, 0.35, 15700.0]) + +# Reaction 2120 +pdep_arrhenius('IQC4H7OHTQ-P <=> OH + IC4H6Q2-II', + [(0.01, 'atm'), 2.530000e+40, -9.91, 32631.4], + [(0.1, 'atm'), 2.540000e+37, -8.72, 32909.5], + [(1.0, 'atm'), 1.120000e+31, -6.53, 31806.6], + [(10.0, 'atm'), 1.980000e+21, -3.34, 29137.8], + [(100.0, 'atm'), 1.950000e+10, 0.154, 25612.0]) + +# Reaction 2121 +reaction('IQC4H8OTQ-I => OH + CH2O + C3KET21', [1.200000e+10, 0.35, 15700.0]) + +# Reaction 2122 +reaction('IQC4H8OTQ-I <=> CH3 + CO(CH2OOH)2', [2.740000e+13, 0.24, 29830.0]) + +# Reaction 2123 +reaction('IC4KETIT => CH3COCH3 + HCO + OH', [9.500000e+15, 0.0, 42540.0]) + +# Reaction 2124 +reaction('IC3H5COHQ => HOCHO + C3H5-T + OH', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2125 +reaction('CH2CQCOHQ => HOCHO + CH2CO + 2 OH', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2126 +reaction('CH2CQCOHQ => HCO + CH2CO + 3 OH', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2127 +reaction('IC3H5Q => CH2CO + CH3 + OH', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2128 +reaction('COHQCYC(COC) => HOCHO + CH2O + C2H3 + OH', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2129 +reaction('QCYC(CCOC)OH => HOCHO + CH2CO + CH3 + OH', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2130 +reaction('HOCOCQ(CH3)2 => CO + CH3COCH3 + 2 OH', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2131 +reaction('CH2COHCH2OOH => OH + CH2O + CH2CO + H', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2132 +reaction('IC4H6Q2-II => OH + CH2O + HO2 + C3H4-A', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2133 +reaction('CO(CH2OOH)2 => 2 OH + 2 CH2O + CO', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2134 +reaction('CHOC(CH3)OHCH2Q => OH + CH2O + H + CH3COCHO', [1.590000e+20, -1.5, 42879.46]) + +# Reaction 2135 +reaction('CH3COCHO + OH => 2 CO + CH3 + H2O', [6.132995e+04, 2.65419, -4586.4]) + +# Reaction 2136 +reaction('IC4KETIT + OH <=> TC3H6O2HCO + H2O', [6.132995e+04, 2.65419, -4586.4]) + +# Reaction 2137 +reaction('IC4KETIT + HO2 <=> TC3H6O2HCO + H2O2', [1.177300e-04, 4.91966, 3684.2744]) + +# Reaction 2138 +reaction('TC3H6O2HCO => CH3COCH3 + CO + OH', [1.278000e+20, -1.89, 34460.0]) + +# Reaction 2139 +reaction('C2CY(COC)OH + OH => IC3H6CO + OH + H2O', [2.260000e+03, 2.73, -4688.0]) + +# Reaction 2140 +reaction('C2CY(COC)OH + HO2 => IC3H6CO + OH + H2O2', [8.600000e+00, 3.46, 9732.326]) + +# Reaction 2141 +reaction('CCY(CCO)COH + OH => IC3H5CHO + OH + H2O', [5.660000e+02, 2.93, -4039.4]) + +# Reaction 2142 +reaction('CCY(CCO)COH + HO2 => IC3H5CHO + OH + H2O2', [1.810000e-01, 3.98, 9056.7]) + +# Reaction 2143 +reaction('CCY(CCO)COH + OH => PC3H4OH-2 + CH2O + H2O', [1.260000e+03, 2.97, -2660.6]) + +# Reaction 2144 +reaction('CCY(CCO)COH + HO2 => PC3H4OH-2 + CH2O + H2O2', [1.400000e-05, 5.26, 8267.9]) + +# Reaction 2145 +reaction('CCY(CCOC)OH + OH => CH2O + SC3H4OH + H2O', [5.660000e+02, 2.93, -4039.4]) + +# Reaction 2146 +reaction('CCY(CCOC)OH + HO2 => CH2O + SC3H4OH + H2O2', [1.810000e-01, 3.98, 9056.7]) + +# Reaction 2147 +reaction('IC4H7 + OH <=> IC4H7OH', [3.000000e+13, 0.0, 0.0]) + +# Reaction 2148 +reaction('IC4H7O + H <=> IC4H7OH', [4.000000e+13, 0.0, 0.0]) + +# Reaction 2149 +reaction('IC4H6OH + H <=> IC4H7OH', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2150 +reaction('CH2CCH2OH + CH3 <=> IC4H7OH', [3.000000e+13, 0.0, 0.0]) + +# Reaction 2151 +reaction('IC4H7OH + O2 <=> IC4H6OH + HO2', [6.000000e+13, 0.0, 39900.0]) + +# Reaction 2152 +reaction('IC4H7OH + OH <=> IC4H6OH + H2O', [1.260000e+03, 2.97, -2660.593]) + +# Reaction 2153 +reaction('IC4H7OH + HO2 <=> IC4H6OH + H2O2', [1.450000e-05, 5.26, 8267.907]) + +# Reaction 2154 +reaction('IC4H6OH + H2 <=> IC4H7OH + H', [2.160000e+04, 2.38, 18990.0]) + +# Reaction 2155 +reaction('IC4H6OH + CH2O <=> IC4H7OH + HCO', [6.300000e+08, 1.9, 18190.0]) + +# Reaction 2156 +reaction('IC4H6OH + IC4H8 <=> IC4H7OH + IC4H7', [4.700000e+02, 3.3, 19840.0]) + +# Reaction 2157 +reaction('IC4H7O + H2 <=> IC4H7OH + H', [9.050000e+06, 2.0, 17830.0]) + +# Reaction 2158 +reaction('IC4H7OH + HCO <=> IC4H7O + CH2O', [3.020000e+11, 0.0, 18160.0]) + +# Reaction 2159 +reaction('IC4H7O <=> IC4H6OH', [1.391000e+11, 0.0, 15600.0]) + +# Reaction 2160 +reaction('C3H4-A + CH2OH <=> IC4H6OH', [1.000000e+11, 0.0, 9200.0]) + +# Reaction 2161 +reaction('IC4H6OH + HO2 => CH2CCH2OH + CH2O + OH', [1.446000e+13, 0.0, 0.0]) + +# Reaction 2162 +reaction('IC4H7OH + H <=> IC4H8OH', [1.000000e+13, 0.0, 1200.0]) + +# Reaction 2163 +reaction('IC4H7O + O2 <=> IC3H5CHO + HO2', [3.000000e+10, 0.0, 1649.0]) + +# Reaction 2164 +reaction('IC4H7O + HO2 <=> IC3H5CHO + H2O2', [3.000000e+11, 0.0, 0.0]) + +# Reaction 2165 +reaction('IC4H7O + CH3 <=> IC3H5CHO + CH4', [2.400000e+13, 0.0, 0.0]) + +# Reaction 2166 +reaction('IC4H7O + O <=> IC3H5CHO + OH', [6.000000e+12, 0.0, 0.0]) + +# Reaction 2167 +reaction('IC4H7O + OH <=> IC3H5CHO + H2O', [1.810000e+13, 0.0, 0.0]) + +# Reaction 2168 +reaction('IC4H7O + H <=> IC3H5CHO + H2', [1.990000e+13, 0.0, 0.0]) + +# Reaction 2169 +reaction('IC3H6OHCHO + OH => TC3H6OH + CO + H2O', [6.132990e+04, 2.65, -4586.4]) + +# Reaction 2170 +reaction('IC3H6OHCHO + H => TC3H6OH + CO + H2', [8.660000e+05, 2.3, 1426.0]) + +# Reaction 2171 +reaction('IC3H6OHCHO + HO2 => TC3H6OH + CO + H2O2', [1.010000e-04, 5.0, 3429.0]) + +# Reaction 2172 +reaction('IC3H6OHCHO + CH3 => TC3H6OH + CO + CH4', [3.940000e+00, 3.6, 4223.0]) + +# Reaction 2173 +pdep_arrhenius('C4H6 <=> C2H3 + C2H3', + [(0.0394737, 'atm'), 2.344230e+74, -17.69, 140800.0], + [(0.0789474, 'atm'), 2.290870e+74, -17.51, 142100.0], + [(0.157895, 'atm'), 4.365160e+73, -17.13, 142900.0], + [(0.315789, 'atm'), 1.348960e+72, -16.55, 143400.0]) + +# Reaction 2174 +pdep_arrhenius('C4H6 <=> C2H2 + C2H4', + [(0.0394737, 'atm'), 1.412540e+64, -14.55, 114500.0], + [(0.0789474, 'atm'), 3.715350e+60, -13.47, 113000.0], + [(0.157895, 'atm'), 3.019950e+56, -12.24, 111100.0], + [(0.315789, 'atm'), 8.912510e+51, -10.91, 108700.0]) + +# Reaction 2175 +pdep_arrhenius('C4H6 <=> C4H6-2', + [(0.0394737, 'atm'), 2.344230e+73, -17.49, 108500.0], + [(0.0789474, 'atm'), 4.570880e+71, -16.91, 108700.0], + [(0.157895, 'atm'), 9.549930e+69, -16.33, 109000.0], + [(0.315789, 'atm'), 2.041740e+67, -15.48, 108500.0]) + +# Reaction 2176 +pdep_arrhenius('C4H6 <=> CH3 + C3H3', + [(0.0394737, 'atm'), 1.584900e+148, -37.24, 188500.0], + [(0.0789474, 'atm'), 8.912500e+159, -40.32, 201300.0], + [(0.157895, 'atm'), 5.248100e+196, -50.0, 243600.0], + [(0.315789, 'atm'), 4.073800e+196, -50.0, 241400.0]) + +# Reaction 2177 +pdep_arrhenius('C4H6 => C2H2 + C2H3 + H', + [(0.0394737, 'atm'), 5.888440e+72, -17.33, 139100.0], + [(0.0789474, 'atm'), 4.365160e+72, -17.11, 140400.0], + [(0.157895, 'atm'), 6.165950e+71, -16.7, 141400.0], + [(0.315789, 'atm'), 1.479110e+70, -16.08, 141800.0]) + +# Reaction 2178 +pdep_arrhenius('C4H6 => C4H4 + H + H', + [(0.0394737, 'atm'), 4.466840e+73, -17.11, 132500.0], + [(0.0789474, 'atm'), 1.548820e+72, -16.55, 133000.0], + [(0.157895, 'atm'), 1.096480e+70, -15.81, 133000.0], + [(0.315789, 'atm'), 1.412540e+67, -14.87, 132300.0]) + +# Reaction 2179 +reaction('C4H6 + H <=> C4H5-N + H2', [6.360000e+06, 2.35, 15206.054], + options='duplicate') + +# Reaction 2180 +reaction('C4H6 + H <=> C4H5-N + H2', [2.020000e+04, 1.48, 14540.342], + options='duplicate') + +# Reaction 2181 +reaction('C4H6 + O <=> C4H5-N + OH', [2.400000e+11, 0.7, 8959.1]) + +# Reaction 2182 +reaction('C4H6 + OH <=> C4H5-N + H2O', [1.530000e+06, 2.07, 1905.53], + options='duplicate') + +# Reaction 2183 +reaction('C4H6 + OH <=> C4H5-N + H2O', [3.490000e+06, 2.04, 4291.92], + options='duplicate') + +# Reaction 2184 +reaction('C4H6 + HO2 <=> C4H5-N + H2O2', [1.910000e+03, 3.059, 20798.6]) + +# Reaction 2185 +reaction('C4H6 + O2 <=> C4H5-N + HO2', [4.000000e+13, 0.0, 62270.0]) + +# Reaction 2186 +reaction('C4H6 + CH3 <=> C4H5-N + CH4', [2.700000e+00, 3.5, 12850.0]) + +# Reaction 2187 +reaction('C4H6 + C2H3 <=> C4H5-N + C2H4', [3.437000e-04, 4.732, 6.579]) + +# Reaction 2188 +reaction('C4H6 + H <=> C4H5-I + H2', [2.320000e+08, 1.91, 12885.005]) + +# Reaction 2189 +reaction('C4H6 + O2 <=> C4H5-I + HO2', [2.000000e+13, 0.0, 49800.0]) + +# Reaction 2190 +reaction('C4H6 + O <=> C4H5-I + OH', [1.440000e+05, 2.61, 3029.0]) + +# Reaction 2191 +reaction('C4H6 + OH <=> C4H5-I + H2O', [1.540000e+06, 2.07, 1440.58], + options='duplicate') + +# Reaction 2192 +reaction('C4H6 + OH <=> C4H5-I + H2O', [1.620000e+06, 1.99, 2149.93], + options='duplicate') + +# Reaction 2193 +reaction('C4H6 + HO2 <=> C4H5-I + H2O2', [7.510000e-03, 4.52, 14710.0]) + +# Reaction 2194 +reaction('C4H6 + CH3 <=> C4H5-I + CH4', [8.020000e+00, 3.23, 6461.0]) + +# Reaction 2195 +reaction('C4H6 + C2H3 <=> C4H5-I + C2H4', [6.210000e-04, 4.814, 4.902]) + +# Reaction 2196 +reaction('C4H6 + HCO <=> C4H5-I + CH2O', [5.160000e+05, 2.25, 16760.0]) + +# Reaction 2197 +reaction('C4H6 + CH2OH <=> C4H5-I + CH3OH', [1.530000e+01, 3.11, 12210.0]) + +# Reaction 2198 +reaction('C4H6 + CH3O2 <=> C4H5-I + CH3O2H', [1.580000e+03, 2.81, 14050.0]) + +# Reaction 2199 +reaction('C4H6 + C2H5 <=> C4H5-I + C2H6', [5.010000e+10, 0.0, 10400.0]) + +# Reaction 2200 +pdep_arrhenius('C4H5-N <=> C4H5-I', + [(0.0132, 'atm'), 2.400000e+60, -16.08, 47500.0], + [(0.0263, 'atm'), 1.300000e+62, -16.38, 49600.0], + [(0.12, 'atm'), 4.900000e+66, -17.26, 55400.0], + [(1.0, 'atm'), 1.500000e+67, -16.89, 59100.0], + [(10.0, 'atm'), 2.000000e+60, -14.46, 58600.0]) + +# Reaction 2201 +reaction('C4H5-2 <=> C4H5-I', [1.500000e+67, -16.89, 59100.0]) + +# Reaction 2202 +pdep_arrhenius('C2H3 + C2H2 <=> C4H4 + H', + [(0.0132, 'atm'), 7.200000e+13, -0.48, 6100.0], + [(0.0263, 'atm'), 5.000000e+14, -0.71, 6700.0], + [(0.12, 'atm'), 4.600000e+16, -1.25, 8400.0], + [(1.0, 'atm'), 2.000000e+18, -1.68, 10600.0], + [(10.0, 'atm'), 4.900000e+16, -1.13, 11800.0]) + +# Reaction 2203 +pdep_arrhenius('C2H3 + C2H2 <=> C4H5-N', + [(0.0132, 'atm'), 1.100000e+31, -7.14, 5600.0], + [(0.0263, 'atm'), 1.100000e+32, -7.33, 6200.0], + [(0.12, 'atm'), 2.400000e+31, -6.95, 5600.0], + [(1.0, 'atm'), 9.300000e+38, -8.76, 12000.0], + [(10.0, 'atm'), 8.100000e+37, -8.09, 13400.0]) + +# Reaction 2204 +pdep_arrhenius('C2H3 + C2H2 <=> C4H5-I', + [(0.0132, 'atm'), 5.000000e+34, -8.42, 7900.0], + [(0.0263, 'atm'), 2.100000e+36, -8.78, 9100.0], + [(0.12, 'atm'), 1.000000e+37, -8.77, 9800.0], + [(1.0, 'atm'), 1.600000e+46, -10.98, 18600.0], + [(10.0, 'atm'), 5.100000e+53, -12.64, 28800.0]) + +# Reaction 2205 +pdep_arrhenius('C2H3 + C2H3 <=> C4H5-I + H', + [(0.0263, 'atm'), 1.500000e+30, -4.95, 12958.0], + [(0.12, 'atm'), 7.200000e+28, -4.49, 14273.0], + [(1.0, 'atm'), 1.200000e+22, -2.44, 13654.0]) + +# Reaction 2206 +pdep_arrhenius('C2H3 + C2H3 <=> C4H5-N + H', + [(0.0263, 'atm'), 1.100000e+24, -3.28, 12395.0], + [(0.12, 'atm'), 4.600000e+24, -3.38, 14650.0], + [(1.0, 'atm'), 2.400000e+20, -2.04, 15361.0]) + +# Reaction 2207 +pdep_arrhenius('C4H4 + H <=> C4H5-N', + [(0.0132, 'atm'), 1.200000e+51, -12.57, 12300.0], + [(0.0263, 'atm'), 4.200000e+50, -12.34, 12500.0], + [(0.12, 'atm'), 1.100000e+50, -11.94, 13400.0], + [(1.0, 'atm'), 1.300000e+51, -11.92, 16500.0], + [(10.0, 'atm'), 6.200000e+45, -10.08, 15800.0]) + +# Reaction 2208 +pdep_arrhenius('C4H4 + H <=> C4H5-I', + [(0.0132, 'atm'), 6.100000e+53, -13.19, 14200.0], + [(0.0263, 'atm'), 9.600000e+52, -12.85, 14300.0], + [(0.12, 'atm'), 2.100000e+52, -12.44, 15500.0], + [(1.0, 'atm'), 4.900000e+51, -11.92, 17700.0], + [(10.0, 'atm'), 1.500000e+48, -10.58, 18800.0]) + +# Reaction 2209 +pdep_arrhenius('C4H6 + H <=> C4H71-3', + [(0.1, 'atm'), 1.180000e+45, -9.42, 35079.0], + [(1.0, 'atm'), 2.330000e+36, -6.6, 35131.0], + [(10.0, 'atm'), 1.480000e+19, -1.44, 30029.0], + [(100.0, 'atm'), 4.470000e-01, 4.19, 22098.0]) + +# Reaction 2210 +pdep_arrhenius('C4H6 + H <=> C4H71-4', + [(0.1, 'atm'), 7.050000e+49, -10.91, 19048.0], + [(1.0, 'atm'), 9.000000e+37, -7.18, 14950.0], + [(10.0, 'atm'), 1.380000e+24, -2.98, 9027.0], + [(100.0, 'atm'), 3.030000e+14, -0.08, 4513.0]) + +# Reaction 2211 +pdep_arrhenius('C4H6 + H <=> C2H4 + C2H3', + [(0.1, 'atm'), 8.640000e+33, -5.38, 23264.0], + [(1.0, 'atm'), 6.480000e+32, -4.91, 26478.0], + [(10.0, 'atm'), 1.170000e+20, -1.14, 23027.0], + [(100.0, 'atm'), 5.670000e+03, 3.51, 16415.0]) + +# Reaction 2212 +pdep_arrhenius('C4H71-3 <=> C4H71-4', + [(0.1, 'atm'), 5.710000e+56, -13.54, 65567.0], + [(1.0, 'atm'), 9.570000e+47, -10.53, 64329.0], + [(10.0, 'atm'), 5.460000e+32, -5.78, 58734.0], + [(100.0, 'atm'), 7.590000e+18, -1.59, 52574.0]) + +# Reaction 2213 +pdep_arrhenius('C4H71-3 <=> C2H4 + C2H3', + [(0.1, 'atm'), 5.520000e+51, -11.23, 71909.0], + [(1.0, 'atm'), 1.650000e+43, -8.44, 72162.0], + [(10.0, 'atm'), 2.750000e+26, -3.37, 67502.0], + [(100.0, 'atm'), 2.660000e+06, 2.43, 59506.0]) + +# Reaction 2214 +pdep_arrhenius('C4H71-4 <=> C2H4 + C2H3', + [(0.1, 'atm'), 8.040000e+66, -16.79, 58387.0], + [(1.0, 'atm'), 1.800000e+66, -16.59, 58174.0], + [(10.0, 'atm'), 1.520000e+66, -16.56, 58150.0], + [(100.0, 'atm'), 1.490000e+66, -16.56, 58147.0]) + +# Reaction 2215 +pdep_arrhenius('C4H6 + O <=> CH2O + C3H4-A', + [(0.1, 'atm'), 7.780000e+10, 0.809, 1857.0], + [(1.0, 'atm'), 7.260000e+10, 0.819, 1829.0], + [(10.0, 'atm'), 2.240000e+11, 0.679, 2149.0]) + +# Reaction 2216 +pdep_arrhenius('C4H6 + O <=> C2H3 + CH2CHO', + [(0.1, 'atm'), 2.290000e+11, 0.57, 1189.0], + [(1.0, 'atm'), 1.620000e+09, 1.253, 539.0], + [(10.0, 'atm'), 2.460000e+11, 0.562, 1220.0]) + +# Reaction 2217 +pdep_arrhenius('C4H6 + O <=> CH2CHCHCHO + H', + [(0.1, 'atm'), 6.620000e+12, 0.041, 1345.0], + [(1.0, 'atm'), 7.090000e+12, 0.032, 1352.0], + [(10.0, 'atm'), 1.200000e+13, -0.036, 1493.0]) + +# Reaction 2218 +pdep_arrhenius('C4H6 + OH <=> C4H64,2-1OH', + [(0.0013, 'atm'), 2.150000e+78, -20.7, 32402.0], + [(0.01, 'atm'), 2.560000e+77, -20.0, 33874.0], + [(0.013, 'atm'), 9.980000e+75, -19.58, 32874.0], + [(0.025, 'atm'), 3.440000e+73, -18.79, 31361.0], + [(0.1, 'atm'), 9.700000e+67, -17.01, 27909.0], + [(0.1315, 'atm'), 6.760000e+66, -16.64, 27162.0], + [(1.0, 'atm'), 1.820000e+59, -14.17, 23079.0], + [(10.0, 'atm'), 7.090000e+53, -12.23, 22976.0], + [(100.0, 'atm'), 1.340000e+48, -10.23, 23772.0], + options='duplicate') + +# Reaction 2219 +pdep_arrhenius('C4H6 + OH <=> C4H64,2-1OH', + [(0.0013, 'atm'), 5.980000e+59, -15.84, 11594.0], + [(0.01, 'atm'), 6.810000e+59, -15.51, 12898.0], + [(0.013, 'atm'), 2.600000e+59, -15.34, 12913.0], + [(0.025, 'atm'), 2.470000e+58, -14.93, 12936.0], + [(0.1, 'atm'), 1.260000e+56, -14.04, 12945.0], + [(0.1315, 'atm'), 3.720000e+55, -13.85, 12887.0], + [(1.0, 'atm'), 1.450000e+50, -12.04, 11493.0], + [(10.0, 'atm'), 5.980000e+41, -9.35, 8921.0], + [(100.0, 'atm'), 2.150000e+32, -6.31, 6088.0], + options='duplicate') + +# Reaction 2220 +pdep_arrhenius('C4H6 + OH <=> C2H3CHOHCH2', + [(0.0013, 'atm'), 1.842000e+78, -20.7, 30400.0], + [(0.01, 'atm'), 2.193000e+77, -20.0, 31900.0], + [(0.013, 'atm'), 8.550000e+75, -19.58, 30900.0], + [(0.025, 'atm'), 2.946000e+73, -18.79, 29400.0], + [(0.1, 'atm'), 8.310000e+67, -17.01, 25900.0], + [(0.1315, 'atm'), 5.796000e+66, -16.64, 25200.0], + [(1.0, 'atm'), 1.560000e+59, -14.17, 21100.0], + [(10.0, 'atm'), 6.078000e+53, -12.23, 21000.0], + [(100.0, 'atm'), 1.144800e+48, -10.23, 21800.0], + options='duplicate') + +# Reaction 2221 +pdep_arrhenius('C4H6 + OH <=> C2H3CHOHCH2', + [(0.0013, 'atm'), 5.124000e+59, -15.84, 9600.0], + [(0.01, 'atm'), 5.838000e+59, -15.51, 10900.0], + [(0.013, 'atm'), 2.232000e+59, -15.34, 10900.0], + [(0.025, 'atm'), 2.121000e+58, -14.93, 10900.0], + [(0.1, 'atm'), 1.080000e+56, -14.04, 10900.0], + [(0.1315, 'atm'), 3.186000e+55, -13.85, 10900.0], + [(1.0, 'atm'), 1.242000e+50, -12.04, 9500.0], + [(10.0, 'atm'), 5.124000e+41, -9.35, 7820.0], + [(100.0, 'atm'), 1.839000e+32, -6.31, 4990.0], + options='duplicate') + +# Reaction 2222 +pdep_arrhenius('C4H64,2-1OH <=> C4H7O2-1', + [(0.13, 'atm'), 6.320000e+11, -1.2, 10782.0], + [(1.0, 'atm'), 1.990000e+08, 0.12, 10417.0], + [(10.0, 'atm'), 1.870000e+08, 0.21, 10660.0], + [(100.0, 'atm'), 8.620000e+14, -1.77, 12500.0]) + +# Reaction 2223 +pdep_arrhenius('C4H7O2-1 <=> CH2O + C3H5-S', + [(0.13, 'atm'), 5.090000e+23, -3.85, 15721.0], + [(1.0, 'atm'), 6.730000e+34, -7.46, 19332.0], + [(10.0, 'atm'), 1.480000e+30, -5.62, 19026.0], + [(100.0, 'atm'), 1.030000e+23, -3.11, 17691.0]) + +# Reaction 2224 +pdep_arrhenius('C2H3CHOHCH2 <=> C4H71-O', + [(0.13, 'atm'), 1.270000e-41, 14.36, 5318.0], + [(1.0, 'atm'), 1.590000e-18, 7.29, 12705.0], + [(100.0, 'atm'), 1.290000e+15, -1.99, 27700.0]) + +# Reaction 2225 +pdep_arrhenius('C4H64,2-1OH <=> C4H7O1-4', + [(0.13, 'atm'), 1.270000e-41, 14.36, 5318.0], + [(1.0, 'atm'), 1.590000e-18, 7.29, 12705.0], + [(100.0, 'atm'), 1.290000e+15, -1.99, 27700.0]) + +# Reaction 2226 +pdep_arrhenius('C4H7O1-4 <=> CH2O + C3H5-A', + [(0.13, 'atm'), 5.090000e+23, -3.85, 15721.0], + [(1.0, 'atm'), 6.730000e+34, -7.46, 19332.0], + [(10.0, 'atm'), 1.480000e+30, -5.62, 19026.0], + [(100.0, 'atm'), 1.030000e+23, -3.11, 17691.0]) + +# Reaction 2227 +pdep_arrhenius('C4H71-O <=> CH3 + C2H3CHO', + [(0.13, 'atm'), 2.550000e+23, -3.85, 15721.0], + [(1.0, 'atm'), 3.370000e+34, -7.46, 19332.0], + [(10.0, 'atm'), 7.400000e+29, -5.62, 19026.0], + [(100.0, 'atm'), 5.150000e+22, -3.11, 17691.0]) + +# Reaction 2228 +pdep_arrhenius('C4H71-O <=> CH3CHO + C2H3', + [(0.13, 'atm'), 2.550000e+23, -3.85, 15721.0], + [(1.0, 'atm'), 3.370000e+34, -7.46, 19332.0], + [(10.0, 'atm'), 7.400000e+29, -5.62, 19026.0], + [(100.0, 'atm'), 5.150000e+22, -3.11, 17691.0]) + +# Reaction 2229 +reaction('C2H3CHOHCH2 + O2 <=> C2H3CHOHCH2OO', [6.865000e+16, -1.627, 198.7]) + +# Reaction 2230 +reaction('C2H3CHOHCH2 + O2 <=> C4H51,3OH2 + HO2', [8.370000e-01, 3.59, 11960.0]) + +# Reaction 2231 +reaction('C2H3CHOHCH2OO <=> C4H51,3OH2 + HO2', [1.260000e+08, 1.32, 28900.0]) + +# Reaction 2232 +reaction('C2H3CHOHCH2OO <=> C2H3CHOHCHO + OH', [1.490000e+09, 0.109, 41390.0]) + +# Reaction 2233 +reaction('C2H3CHOHCH2OO + HO2 <=> C2H3CHOHCH2OOH + O2', [1.750000e+10, 0.0, -3275.0]) + +# Reaction 2234 +reaction('C2H3CHOHCH2 + C2H3CHOHCH2OO <=> C2H3CHOHCH2O + C2H3CHOHCH2O', [9.000000e+12, 0.0, -1000.0]) + +# Reaction 2235 +reaction('C2H3CHOHCH2OO + C2H3CHOHCH2OO => C2H3CHOHCH2O + C2H3CHOHCH2O + O2', [1.400000e+16, -1.61, 1860.0]) + +# Reaction 2236 +reaction('2 CH2O + C2H3 <=> C2H3CHOHCH2O', [5.000000e+10, 0.0, 2330.0]) + +# Reaction 2237 +reaction('C2H3CHOHCH2OO <=> C4H6O1-3OOH4', [9.300000e+10, -0.036, 20890.0]) + +# Reaction 2238 +reaction('C2H3COCH2Q + H <=> C4H6O1-3OOH4', [4.610000e+07, 1.71, 7090.0]) + +# Reaction 2239 +reaction('C4H6O1-3OOH4 <=> C2H3CHO + CH2O + OH', [7.040000e+10, 0.363, 9460.0]) + +# Reaction 2240 +reaction('C4H6O1-3OOH4 <=> C2H3 + HO2CH2CHO', [1.500000e+09, 1.1, 10500.0]) + +# Reaction 2241 +reaction('C2H3CHOHCH2OO <=> C4H5OH1-4OOH', [1.860000e+03, 2.27, 23000.0]) + +# Reaction 2242 +reaction('C4H5OH1-4OOH <=> C3H3OH + CH2O + OH', [4.900000e+09, 1.1, 12910.0]) + +# Reaction 2243 +reaction('C4H5OH1-4OOH <=> CDY(COCC)OH + OH', [2.590000e+09, 0.69, 16000.0]) + +# Reaction 2244 +reaction('C4H5OH1-4OOH + O2 <=> C4H5OH1-4OOH-2OO', [4.390000e+11, 0.325, -417.3]) + +# Reaction 2245 +reaction('C4H5OH1-4OOH-2OO <=> C3H2OHCH2Q + HO2', [2.440000e+13, -0.253, 32590.0]) + +# Reaction 2246 +reaction('C4H5OH1-4OOH-2OO <=> C3H3OHCHO1-2OOH + OH', [1.098000e+04, 2.4, 19900.0]) + +# Reaction 2247 +reaction('C3H3OHCHO1-2OOH => CH2CO + OH + H + CHOCHO', [1.050000e+16, 0.0, 42600.0]) + +# Reaction 2248 +reaction('C4H5OH1-4OOH-2OO <=> C4H5OJ1-2,4OOH', [9.300000e+10, -0.036, 22890.0]) + +# Reaction 2249 +reaction('C4H5OJ1-2,4OOH => CH2CO + 2 OH + CH2O + HCO', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 2250 +reaction('C4H64,2-1OH + HO2 <=> C4H6OHOOH1-4-3', [1.020000e+12, 0.6, -2106.0]) + +# Reaction 2251 +reaction('C4H6OHOOH1-4-3 <=> C3H4CH2OH-3O + OH', [3.100000e+16, -1.5, 42879.46]) + +# Reaction 2252 +reaction('C3H4CH2OH-3O <=> CH2OH + C2H3CHO', [2.700000e+14, 0.0, 23903.61]) + +# Reaction 2253 +reaction('C3H4CH2OH-3O <=> HOCH2CHO + C2H3', [2.700000e+14, 0.0, 23903.61]) + +# Reaction 2254 +reaction('C3H4CH2OH-3O <=> C2H3COCH2OH + H', [3.500000e+12, 1.0, 18558.58]) + +# Reaction 2255 +reaction('C4H64,2-1OH + HO2 <=> C3H4CH2OH-1OOH', [1.020000e+12, 0.6, -2106.0]) + +# Reaction 2256 +reaction('C3H4CH2OH-1OOH <=> C3H4CH2OH-1O + OH', [3.100000e+16, -1.5, 42879.46]) + +# Reaction 2257 +reaction('C3H4CH2OH-1O => CH2O + C2H2 + CH2OH', [2.700000e+14, 0.0, 23903.61]) + +# Reaction 2258 +reaction('C3H4CH2OH-1O <=> CHOC3H4OH + H', [3.500000e+12, 1.0, 18558.58]) + +# Reaction 2259 +reaction('CHOC3H4OH + OH => H2O + CO + C2H2 + CH2OH', [6.132990e+04, 2.65, -4586.4]) + +# Reaction 2260 +reaction('CHOC3H4OH + HO2 => H2O2 + CO + C2H2 + CH2OH', [1.177300e-04, 4.92, 3684.3]) + +# Reaction 2261 +reaction('CHOC3H4OH + CH3 => CH4 + CO + C2H2 + CH2OH', [1.248790e+00, 3.63, 4328.9]) + +# Reaction 2262 +reaction('C4H6 + HO2 <=> C4H71-4O2', [3.900000e-01, 3.37, 9100.0]) + +# Reaction 2263 +reaction('C4H6 + HO2 <=> C4H61-3OOH4', [6.020000e+02, 2.86, 9500.0]) + +# Reaction 2264 +reaction('C4H6 + HO2 <=> C4H61-4OOH3', [4.180000e+01, 3.21, 9200.0]) + +# Reaction 2265 +reaction('C4H6 + HO2 <=> C4H71-OO3', [9.520000e-01, 3.27, 5400.0]) + +# Reaction 2266 +reaction('C4H61-4OOH3 <=> C2H3CHOCH2 + OH', [2.350000e+10, 0.68, 10800.0]) + +# Reaction 2267 +reaction('C4H71-OO3 <=> C4H61-4OOH3', [1.410000e+11, 0.2, 34200.0]) + +# Reaction 2268 +reaction('C4H61-4OOH3 + O2 <=> C4H61-OOH3-OO4', [6.865000e+16, -1.627, 198.7]) + +# Reaction 2269 +reaction('C4H61-OOH3-OO4 <=> C2H3COCH2Q + OH', [2.760000e+08, 1.2, 25700.0]) + +# Reaction 2270 +reaction('C2H3COCH2Q <=> CH2O + C2H3CO + OH', [1.500000e+16, 0.0, 43000.0]) + +# Reaction 2271 +reaction('C4H61-OOH3-OO4 <=> C4H61-2OOH34', [1.640000e+07, 1.3, 25300.0]) + +# Reaction 2272 +reaction('C4H61-2OOH34 + O2 <=> C4H61-OOH34-OO2', [4.390000e+11, 0.325, -417.3]) + +# Reaction 2273 +reaction('C4H61-OOH34-OO2 <=> C4H412-OOH34 + HO2', [2.440000e+13, -0.253, 32590.0]) + +# Reaction 2274 +reaction('C4H61-OOH34-OO2 <=> C3H3CHO-OOH23 + OH', [1.098000e+04, 2.4, 19900.0]) + +# Reaction 2275 +reaction('C4H412-OOH34 => 2 OH + CH2O + CH2CCO', [1.050000e+16, 0.0, 42600.0]) + +# Reaction 2276 +reaction('C3H3CHO-OOH23 => 2 OH + CH2CO + CHOCHO', [1.050000e+16, 0.0, 42600.0]) + +# Reaction 2277 +reaction('C4H61-2OOH34 + O2 <=> C4H4O-OOH24 + OH', [2.760000e+08, 1.2, 25700.0]) + +# Reaction 2278 +reaction('C4H4O-OOH24 => CH2CO + CH2O + CO + 2 OH', [1.050000e+16, 0.0, 42600.0]) + +# Reaction 2279 +reaction('C4H61-3OOH4 + HO2 <=> C4H61-OOH34', [1.020000e+12, 0.6, -2106.0]) + +# Reaction 2280 +reaction('C4H61-OOH34 <=> C4H6O1-3OOH4 + OH', [3.100000e+16, -1.5, 42879.46]) + +# Reaction 2281 +reaction('C4H61-3OOH4 + HO2 <=> C4H62-OOH14', [1.020000e+12, 0.6, -2106.0]) + +# Reaction 2282 +reaction('C4H62-OOH14 <=> C4H6O2-1OOH4 + OH', [3.100000e+16, -1.5, 42879.46]) + +# Reaction 2283 +reaction('C4H61-3OOH4 <=> C2H3CHOCH2 + OH', [1.710000e+09, 1.06, 10900.0]) + +# Reaction 2284 +reaction('C4H61-3OOH4 <=> C4H6O25 + OH', [1.720000e+08, 0.76, 11100.0]) + +# Reaction 2285 +pdep_arrhenius('C4H5-I + O2 <=> C4H512-OO4', + [(0.001, 'atm'), 1.600000e+78, -23.04, 17820.0], + [(0.01, 'atm'), 3.160000e+85, -24.67, 22800.0], + [(0.1, 'atm'), 9.500000e+87, -24.85, 26540.0], + [(1.0, 'atm'), 4.640000e+83, -23.09, 27150.0], + [(10.0, 'atm'), 5.630000e+74, -20.04, 25410.0], + [(100.0, 'atm'), 5.430000e+63, -16.44, 22520.0]) + +# Reaction 2286 +pdep_arrhenius('C4H5-I + O2 <=> C4H513-OO2', + [(0.001, 'atm'), 3.640000e+75, -21.39, 18890.0], + [(0.01, 'atm'), 3.150000e+75, -20.79, 21770.0], + [(0.1, 'atm'), 1.280000e+68, -18.05, 22360.0], + [(1.0, 'atm'), 1.570000e+54, -13.46, 20340.0], + [(10.0, 'atm'), 4.330000e+35, -7.6, 16170.0], + [(100.0, 'atm'), 4.820000e+26, -4.75, 15350.0]) + +# Reaction 2287 +pdep_arrhenius('C4H5-I + O2 <=> CYCCCOO-3J', + [(0.001, 'atm'), 9.250000e+88, -25.95, 20900.0], + [(0.01, 'atm'), 1.440000e+92, -26.39, 23490.0], + [(0.1, 'atm'), 3.510000e+89, -25.11, 24320.0], + [(1.0, 'atm'), 4.390000e+81, -22.32, 23050.0], + [(10.0, 'atm'), 1.760000e+71, -18.85, 20610.0], + [(100.0, 'atm'), 3.230000e+66, -17.14, 20120.0]) + +# Reaction 2288 +pdep_arrhenius('C4H5-I + O2 <=> C2H3 + CH2CO + O', + [(0.001, 'atm'), 6.710000e+04, 1.8, 516.0], + [(0.01, 'atm'), 4.380000e+07, 1.0, 6860.0], + [(0.1, 'atm'), 1.770000e+11, -0.01, 9530.0], + [(1.0, 'atm'), 1.020000e+12, -0.16, 11530.0], + [(10.0, 'atm'), 6.110000e+07, 1.16, 11720.0], + [(100.0, 'atm'), 1.040000e-01, 3.8, 10070.0]) + +# Reaction 2289 +pdep_arrhenius('C4H5-I + O2 <=> C2H3CO + CH2O', + [(0.001, 'atm'), 1.500000e+15, -1.08, 3770.0], + [(0.01, 'atm'), 3.880000e+18, -2.05, 6060.0], + [(0.1, 'atm'), 6.850000e+20, -2.64, 8490.0], + [(1.0, 'atm'), 4.520000e+19, -2.2, 9990.0], + [(10.0, 'atm'), 8.210000e+15, -1.0, 11110.0], + [(100.0, 'atm'), 2.190000e+09, 1.08, 12420.0]) + +# Reaction 2290 +pdep_arrhenius('C4H5-I + O2 <=> CH2CHO + CH2CO', + [(0.001, 'atm'), 3.090000e+07, 0.91, 4480.0], + [(0.01, 'atm'), 7.450000e+10, -0.05, 6560.0], + [(0.1, 'atm'), 3.230000e+14, -1.06, 9380.0], + [(1.0, 'atm'), 7.400000e+15, -1.37, 11910.0], + [(10.0, 'atm'), 1.800000e+14, -0.79, 14000.0], + [(100.0, 'atm'), 1.530000e+06, 1.71, 14190.0]) + +# Reaction 2291 +pdep_arrhenius('C4H5-I + O2 <=> C4H4 + HO2', + [(0.001, 'atm'), 1.530000e+04, 2.17, 6800.0], + [(0.01, 'atm'), 1.820000e+06, 1.58, 8030.0], + [(0.1, 'atm'), 7.560000e+09, 0.56, 10550.0], + [(1.0, 'atm'), 2.140000e+11, 0.21, 12760.0], + [(10.0, 'atm'), 6.790000e+07, 1.31, 13220.0], + [(100.0, 'atm'), 7.960000e+01, 3.1, 12690.0]) + +# Reaction 2292 +pdep_arrhenius('C4H512-OO4 <=> C4H513-OO2', + [(0.001, 'atm'), 1.010000e+71, -17.4, 93640.0], + [(0.01, 'atm'), 1.020000e+72, -17.4, 93650.0], + [(0.1, 'atm'), 1.100000e+73, -17.41, 93670.0], + [(1.0, 'atm'), 1.920000e+74, -17.47, 93890.0], + [(10.0, 'atm'), 4.820000e+75, -17.57, 94690.0], + [(100.0, 'atm'), 5.080000e+73, -16.7, 94780.0]) + +# Reaction 2293 +pdep_arrhenius('C4H512-OO4 <=> CYCCCOO-3J', + [(0.001, 'atm'), 9.880000e+70, -17.29, 93640.0], + [(0.01, 'atm'), 9.950000e+71, -17.29, 93650.0], + [(0.1, 'atm'), 1.070000e+73, -17.3, 93670.0], + [(1.0, 'atm'), 1.880000e+74, -17.36, 93890.0], + [(10.0, 'atm'), 4.720000e+75, -17.46, 94690.0], + [(100.0, 'atm'), 4.950000e+73, -16.59, 94780.0]) + +# Reaction 2294 +pdep_arrhenius('C4H513-OO2 <=> CYCCCOO-3J', + [(0.001, 'atm'), 1.860000e+71, -17.17, 89750.0], + [(0.01, 'atm'), 2.410000e+72, -17.2, 89850.0], + [(0.1, 'atm'), 7.420000e+73, -17.33, 90420.0], + [(1.0, 'atm'), 4.070000e+73, -16.94, 91030.0], + [(10.0, 'atm'), 1.740000e+69, -15.42, 90170.0], + [(100.0, 'atm'), 5.040000e+63, -13.63, 88600.0]) + +# Reaction 2295 +pdep_arrhenius('CYCCCOO-3J <=> CH2CYCOO-CH2', + [(0.001, 'atm'), 3.180000e+72, -17.71, 84740.0], + [(0.01, 'atm'), 3.200000e+73, -17.71, 84740.0], + [(0.1, 'atm'), 3.410000e+74, -17.72, 84760.0], + [(1.0, 'atm'), 5.540000e+75, -17.78, 84960.0], + [(10.0, 'atm'), 1.040000e+77, -17.85, 85710.0], + [(100.0, 'atm'), 1.330000e+75, -17.0, 85790.0]) + +# Reaction 2296 +pdep_arrhenius('CYCCCOO-3J <=> CYCOOC-CH2', + [(0.001, 'atm'), 1.750000e+71, -17.76, 84710.0], + [(0.01, 'atm'), 1.760000e+72, -17.76, 84710.0], + [(0.1, 'atm'), 1.870000e+73, -17.77, 84740.0], + [(1.0, 'atm'), 3.060000e+74, -17.83, 84940.0], + [(10.0, 'atm'), 5.920000e+75, -17.9, 85690.0], + [(100.0, 'atm'), 6.320000e+73, -17.03, 85770.0]) + +# Reaction 2297 +pdep_arrhenius('CH2CYCOO-CH2 <=> C2H3COOCH2', + [(0.001, 'atm'), 1.460000e+74, -18.13, 89780.0], + [(0.01, 'atm'), 1.460000e+75, -18.13, 89780.0], + [(0.1, 'atm'), 1.460000e+76, -18.13, 89780.0], + [(1.0, 'atm'), 1.530000e+77, -18.13, 89800.0], + [(10.0, 'atm'), 2.180000e+78, -18.17, 89960.0], + [(100.0, 'atm'), 2.610000e+79, -18.18, 90590.0]) + +# Reaction 2298 +pdep_arrhenius('CYCCCOO-3J <=> C2H3 + CH2CO + O', + [(0.001, 'atm'), 9.320000e+69, -17.55, 84680.0], + [(0.01, 'atm'), 9.380000e+70, -17.55, 84680.0], + [(0.1, 'atm'), 9.990000e+71, -17.56, 84700.0], + [(1.0, 'atm'), 1.640000e+73, -17.62, 84900.0], + [(10.0, 'atm'), 3.330000e+74, -17.69, 85660.0], + [(100.0, 'atm'), 2.680000e+72, -16.77, 85730.0]) + +# Reaction 2299 +pdep_arrhenius('CYCCCOO-3J <=> C4H4 + HO2', + [(0.001, 'atm'), 2.310000e+69, -17.27, 84660.0], + [(0.01, 'atm'), 2.330000e+70, -17.27, 84660.0], + [(0.1, 'atm'), 2.480000e+71, -17.28, 84690.0], + [(1.0, 'atm'), 4.090000e+72, -17.34, 84890.0], + [(10.0, 'atm'), 8.420000e+73, -17.41, 85650.0], + [(100.0, 'atm'), 6.160000e+71, -16.48, 85710.0]) + +# Reaction 2300 +pdep_arrhenius('CYCOOC-CH2 <=> CH2CHO + CH2CO', + [(0.001, 'atm'), 1.070000e+74, -17.83, 98990.0], + [(0.01, 'atm'), 1.070000e+75, -17.83, 98990.0], + [(0.1, 'atm'), 1.080000e+76, -17.83, 98990.0], + [(1.0, 'atm'), 1.130000e+77, -17.84, 99010.0], + [(10.0, 'atm'), 1.660000e+78, -17.88, 99170.0], + [(100.0, 'atm'), 3.500000e+79, -17.97, 99830.0]) + +# Reaction 2301 +pdep_arrhenius('C2H3COOCH2 <=> C2H3CO + CH2O', + [(0.001, 'atm'), 5.710000e+43, -10.4, 33150.0], + [(0.01, 'atm'), 1.470000e+43, -9.9, 34130.0], + [(0.1, 'atm'), 1.420000e+40, -8.71, 34140.0], + [(1.0, 'atm'), 3.420000e+33, -6.46, 32730.0], + [(10.0, 'atm'), 4.300000e+26, -4.19, 30960.0], + [(100.0, 'atm'), 6.210000e+19, -1.99, 28990.0]) + +# Reaction 2302 +reaction('C4H5-I + HO2 <=> C3H3CH2OOH', [1.020000e+12, 0.6, -2106.0]) + +# Reaction 2303 +reaction('C3H3CH2OOH <=> C3H3CH2O + OH', [3.100000e+16, -1.5, 42879.46]) + +# Reaction 2304 +reaction('C3H3CH2O <=> C3H3 + CH2O', [2.700000e+14, 0.0, 23903.61]) + +# Reaction 2305 +reaction('C3H3CH2O <=> C3H3CHO + H', [3.500000e+12, 1.0, 18558.58]) + +# Reaction 2306 +reaction('C3H3CHO + OH => C3H3 + CO + H2O', [6.132990e+04, 2.65, -4586.4]) + +# Reaction 2307 +reaction('C3H3CHO + HO2 => C3H3 + CO + H2O2', [1.177300e-04, 4.92, 3684.3]) + +# Reaction 2308 +reaction('C3H3CHO + CH3 => C3H3 + CO + CH4', [1.248790e+00, 3.63, 4328.9]) + +# Reaction 2309 +pdep_arrhenius('C4H5-N + O2 <=> NC4H5O2', + [(0.01, 'atm'), 1.550000e+24, -5.45, 9662.0], + [(0.1, 'atm'), 3.480000e+56, -15.01, 19160.0], + [(0.316, 'atm'), 1.250000e+64, -16.97, 21290.0], + [(1.0, 'atm'), 3.340000e+61, -15.79, 20150.0], + [(3.16, 'atm'), 7.340000e+53, -13.11, 17300.0], + [(10.0, 'atm'), 4.160000e+48, -11.21, 16000.0], + [(31.6, 'atm'), 2.330000e+43, -9.38, 14810.0], + [(100.0, 'atm'), 3.410000e+39, -8.04, 14360.0], + options='duplicate') + +# Reaction 2310 +pdep_arrhenius('C4H5-N + O2 <=> NC4H5O2', + [(0.01, 'atm'), 1.780000e-09, 4.15, -4707.0], + [(0.1, 'atm'), 2.360000e+22, -4.52, 2839.0], + [(0.316, 'atm'), 2.000000e+26, -5.43, 2725.0], + [(1.0, 'atm'), 6.130000e+28, -5.89, 3154.0], + [(3.16, 'atm'), 2.140000e+29, -5.8, 3520.0], + [(10.0, 'atm'), 3.480000e+28, -5.37, 3636.0], + [(31.6, 'atm'), 3.320000e+27, -4.95, 3610.0], + [(100.0, 'atm'), 1.030000e+27, -4.72, 3680.0], + options='duplicate') + +# Reaction 2311 +pdep_arrhenius('C4H5-N + O2 <=> CH2CHCHCHO + O', + [(0.01, 'atm'), 7.160000e+20, -2.67, 6742.0], + [(0.1, 'atm'), 7.020000e+20, -2.67, 6713.0], + [(0.316, 'atm'), 8.970000e+20, -2.7, 6724.0], + [(1.0, 'atm'), 6.450000e+20, -2.65, 6489.0], + [(3.16, 'atm'), 4.090000e+20, -2.53, 6406.0], + [(10.0, 'atm'), 1.600000e+23, -3.22, 8697.0], + [(31.6, 'atm'), 2.850000e+25, -3.77, 11530.0], + [(100.0, 'atm'), 9.280000e+25, -3.8, 13910.0], + options='duplicate') + +# Reaction 2312 +pdep_arrhenius('C4H5-N + O2 <=> CH2CHCHCHO + O', + [(0.01, 'atm'), 1.240000e+10, 0.62, -277.6], + [(0.1, 'atm'), 1.290000e+10, 0.62, -247.7], + [(0.316, 'atm'), 1.510000e+10, 0.6, -162.5], + [(1.0, 'atm'), 1.840000e+10, 0.58, 38.4], + [(3.16, 'atm'), 8.860000e+09, 0.67, 248.0], + [(10.0, 'atm'), 6.670000e+09, 0.72, 778.1], + [(31.6, 'atm'), 1.430000e+09, 0.92, 1219.0], + [(100.0, 'atm'), 7.140000e+07, 1.28, 1401.0], + options='duplicate') + +# Reaction 2313 +pdep_arrhenius('C4H5-N + O2 <=> C2H3CHO + HCO', + [(0.01, 'atm'), 1.390000e+36, -7.6, 12640.0], + [(0.1, 'atm'), 1.350000e+36, -7.6, 12610.0], + [(0.316, 'atm'), 1.090000e+36, -7.57, 12490.0], + [(1.0, 'atm'), 1.520000e+35, -7.32, 11820.0], + [(3.16, 'atm'), 7.950000e+35, -7.47, 12460.0], + [(10.0, 'atm'), 2.880000e+35, -7.2, 13430.0], + [(31.6, 'atm'), 1.770000e+20, -2.57, 5578.0], + [(100.0, 'atm'), 1.520000e+33, -6.28, 16000.0], + options='duplicate') + +# Reaction 2314 +pdep_arrhenius('C4H5-N + O2 <=> C2H3CHO + HCO', + [(0.01, 'atm'), 2.520000e+15, -1.28, 515.3], + [(0.1, 'atm'), 2.550000e+15, -1.28, 513.0], + [(0.316, 'atm'), 2.670000e+15, -1.29, 520.6], + [(1.0, 'atm'), 3.380000e+15, -1.31, 645.7], + [(3.16, 'atm'), 5.250000e+15, -1.36, 1066.0], + [(10.0, 'atm'), 1.420000e+15, -1.18, 1429.0], + [(31.6, 'atm'), 5.700000e+68, -19.23, 14760.0], + [(100.0, 'atm'), 2.340000e+10, 0.19, 830.6], + options='duplicate') + +# Reaction 2315 +pdep_arrhenius('C4H5-N + O2 <=> C2H3CHO + H + CO', + [(0.01, 'atm'), 3.240000e+36, -7.6, 12640.0], + [(0.1, 'atm'), 3.150000e+36, -7.6, 12610.0], + [(0.316, 'atm'), 2.530000e+36, -7.57, 12490.0], + [(1.0, 'atm'), 3.540000e+35, -7.32, 11820.0], + [(3.16, 'atm'), 1.860000e+36, -7.47, 12460.0], + [(10.0, 'atm'), 6.700000e+35, -7.2, 13430.0], + [(31.6, 'atm'), 4.130000e+20, -2.57, 5578.0], + [(100.0, 'atm'), 3.540000e+33, -6.28, 16000.0], + options='duplicate') + +# Reaction 2316 +pdep_arrhenius('C4H5-N + O2 <=> C2H3CHO + H + CO', + [(0.01, 'atm'), 5.900000e+15, -1.28, 515.3], + [(0.1, 'atm'), 5.950000e+15, -1.28, 513.0], + [(0.316, 'atm'), 6.250000e+15, -1.29, 520.6], + [(1.0, 'atm'), 7.900000e+15, -1.31, 645.7], + [(3.16, 'atm'), 1.220000e+16, -1.36, 1066.0], + [(10.0, 'atm'), 3.320000e+15, -1.18, 1429.0], + [(31.6, 'atm'), 1.330000e+69, -19.23, 14760.0], + [(100.0, 'atm'), 5.450000e+10, 0.19, 830.6], + options='duplicate') + +# Reaction 2317 +pdep_arrhenius('NC4H5O2 <=> CH2CHCHCHO + O', + [(0.01, 'atm'), 2.700000e+180, -48.19, 169300.0], + [(0.1, 'atm'), 3.900000e+38, -8.69, 42770.0], + [(0.316, 'atm'), 4.570000e+47, -11.21, 47050.0], + [(1.0, 'atm'), 7.620000e+81, -21.28, 65080.0], + [(3.16, 'atm'), 1.860000e+68, -16.83, 60680.0], + [(10.0, 'atm'), 2.020000e+55, -12.69, 55840.0], + [(31.6, 'atm'), 1.110000e+53, -11.79, 56690.0], + [(100.0, 'atm'), 4.300000e+48, -10.31, 56090.0], + options='duplicate') + +# Reaction 2318 +pdep_arrhenius('NC4H5O2 <=> CH2CHCHCHO + O', + [(0.01, 'atm'), 1.470000e+30, -6.64, 41110.0], + [(0.1, 'atm'), 9.650000e-12, 5.96, 22890.0], + [(0.316, 'atm'), 3.950000e+22, -3.71, 36270.0], + [(1.0, 'atm'), 2.390000e+33, -6.62, 41280.0], + [(3.16, 'atm'), 6.370000e+31, -5.96, 41260.0], + [(10.0, 'atm'), 2.130000e+29, -5.1, 40710.0], + [(31.6, 'atm'), 4.660000e+27, -4.5, 40530.0], + [(100.0, 'atm'), 5.990000e+25, -3.85, 40120.0], + options='duplicate') + +# Reaction 2319 +pdep_arrhenius('NC4H5O2 <=> C2H3CHO + HCO', + [(0.01, 'atm'), 8.300000e+173, -55.52, 60320.0], + [(0.1, 'atm'), 4.520000e+66, -17.25, 48120.0], + [(0.316, 'atm'), 9.100000e+42, -9.87, 37960.0], + [(1.0, 'atm'), 4.320000e+33, -6.88, 34370.0], + [(3.16, 'atm'), 3.650000e+171, -43.53, 191900.0], + [(10.0, 'atm'), 5.150000e+31, -6.06, 35500.0], + [(31.6, 'atm'), 9.250000e+33, -6.57, 38510.0], + [(100.0, 'atm'), 2.850000e+29, -5.19, 36800.0], + options='duplicate') + +# Reaction 2320 +pdep_arrhenius('NC4H5O2 <=> C2H3CHO + HCO', + [(0.01, 'atm'), 1.140000e+35, -7.97, 31280.0], + [(0.1, 'atm'), 1.040000e+26, -4.96, 28780.0], + [(0.316, 'atm'), 7.250000e+19, -3.08, 26630.0], + [(1.0, 'atm'), 5.300000e+129, -39.38, 54700.0], + [(3.16, 'atm'), 1.180000e+34, -6.87, 35700.0], + [(10.0, 'atm'), 1.090000e+175, -53.78, 68500.0], + [(31.6, 'atm'), 5.350000e+184, -54.22, 88990.0], + [(100.0, 'atm'), 2.340000e+02, 1.81, 18100.0], + options='duplicate') + +# Reaction 2321 +pdep_arrhenius('NC4H5O2 <=> C2H3 + CHOCHO', + [(0.01, 'atm'), 8.300000e+173, -55.52, 60320.0], + [(0.1, 'atm'), 4.520000e+66, -17.25, 48120.0], + [(0.316, 'atm'), 9.100000e+42, -9.87, 37960.0], + [(1.0, 'atm'), 4.320000e+33, -6.88, 34370.0], + [(3.16, 'atm'), 3.650000e+171, -43.53, 191900.0], + [(10.0, 'atm'), 5.150000e+31, -6.06, 35500.0], + [(31.6, 'atm'), 9.250000e+33, -6.57, 38510.0], + [(100.0, 'atm'), 2.850000e+29, -5.19, 36800.0], + options='duplicate') + +# Reaction 2322 +pdep_arrhenius('NC4H5O2 <=> C2H3 + CHOCHO', + [(0.01, 'atm'), 1.140000e+35, -7.97, 31280.0], + [(0.1, 'atm'), 1.040000e+26, -4.96, 28780.0], + [(0.316, 'atm'), 7.250000e+19, -3.08, 26630.0], + [(1.0, 'atm'), 5.300000e+129, -39.38, 54700.0], + [(3.16, 'atm'), 1.180000e+34, -6.87, 35700.0], + [(10.0, 'atm'), 1.090000e+175, -53.78, 68500.0], + [(31.6, 'atm'), 5.350000e+184, -54.22, 88990.0], + [(100.0, 'atm'), 2.340000e+02, 1.81, 18100.0], + options='duplicate') + +# Reaction 2323 +pdep_arrhenius('NC4H5O2 <=> C2H3CHO + H + CO', + [(0.01, 'atm'), 1.940000e+174, -55.52, 60320.0], + [(0.1, 'atm'), 1.060000e+67, -17.25, 48120.0], + [(0.316, 'atm'), 2.130000e+43, -9.87, 37960.0], + [(1.0, 'atm'), 1.010000e+34, -6.88, 34370.0], + [(3.16, 'atm'), 8.500000e+171, -43.53, 191900.0], + [(10.0, 'atm'), 1.200000e+32, -6.06, 35500.0], + [(31.6, 'atm'), 2.160000e+34, -6.57, 38510.0], + [(100.0, 'atm'), 6.650000e+29, -5.19, 36800.0], + options='duplicate') + +# Reaction 2324 +pdep_arrhenius('NC4H5O2 <=> C2H3CHO + H + CO', + [(0.01, 'atm'), 2.650000e+35, -7.97, 31280.0], + [(0.1, 'atm'), 2.430000e+26, -4.96, 28780.0], + [(0.316, 'atm'), 1.690000e+20, -3.08, 26630.0], + [(1.0, 'atm'), 1.230000e+130, -39.38, 54700.0], + [(3.16, 'atm'), 2.750000e+34, -6.87, 35700.0], + [(10.0, 'atm'), 2.550000e+175, -53.78, 68500.0], + [(31.6, 'atm'), 1.250000e+185, -54.22, 88990.0], + [(100.0, 'atm'), 5.450000e+02, 1.81, 18100.0], + options='duplicate') + +# Reaction 2325 +pdep_arrhenius('C4H5-N + C2H2 <=> C6H6 + H', + [(0.01, 'atm'), 1.370000e+16, -1.0, 8896.0], + [(0.025, 'atm'), 2.940000e+16, -1.09, 9259.0], + [(0.1, 'atm'), 1.370000e+16, -1.0, 8898.0], + [(1.0, 'atm'), 1.390000e+16, -1.0, 8900.0], + [(10.0, 'atm'), 1.690000e+16, -1.03, 8967.0], + [(100.0, 'atm'), 1.650000e+16, -1.01, 9480.0]) + +# Reaction 2326 +pdep_arrhenius('C4H5-N + C2H2 <=> FULVENE + H', + [(0.01, 'atm'), 1.520000e+15, -0.76, 8767.0], + [(0.025, 'atm'), 1.510000e-68, -0.76, 8767.0], + [(0.1, 'atm'), 1.520000e+15, -0.76, 8769.0], + [(1.0, 'atm'), 4.620000e+15, -0.89, 9142.0], + [(10.0, 'atm'), 1.740000e+19, -1.86, 12383.0], + [(100.0, 'atm'), 1.230000e+20, -2.0, 16152.0]) + +# Reaction 2327 +pdep_arrhenius('C4H5-N + C2H2 <=> CH2CHCHCHCCH + H', + [(0.01, 'atm'), 1.120000e+09, 1.39, 17333.0], + [(0.025, 'atm'), 1.140000e+09, 1.39, 17341.0], + [(0.1, 'atm'), 1.460000e+09, 1.36, 17440.0], + [(1.0, 'atm'), 1.130000e+09, 1.39, 17333.0], + [(10.0, 'atm'), 5.100000e+09, 1.21, 18012.0], + [(100.0, 'atm'), 2.970000e+10, 1.03, 19441.0]) + +# Reaction 2328 +reaction('CH2CHCHCHCCH + OH => 2 C2H2 + C2H + H2O', [7.650000e+05, 2.07, 1905.53], + options='duplicate') + +# Reaction 2329 +reaction('CH2CHCHCHCCH + OH => 2 C2H2 + C2H + H2O', [1.750000e+06, 2.04, 4291.92], + options='duplicate') + +# Reaction 2330 +pdep_arrhenius('C4H5-I + C2H2 <=> C6H6 + H', + [(0.01, 'atm'), 1.470000e+23, -3.28, 24907.045], + [(0.025, 'atm'), 1.470000e+23, -3.28, 24907.045], + [(0.1, 'atm'), 1.470000e+23, -3.28, 24907.045], + [(1.0, 'atm'), 1.670000e+23, -3.3, 24958.707], + [(10.0, 'atm'), 8.250000e+24, -3.76, 26562.216], + [(100.0, 'atm'), 5.370000e+32, -5.84, 35022.862]) + +# Reaction 2331 +pdep_arrhenius('C4H5-I + C2H2 <=> FULVENE + H', + [(0.01, 'atm'), 6.500000e+24, -3.44, 20319.062], + [(0.025, 'atm'), 1.010000e+34, -5.94, 28785.669], + [(0.1, 'atm'), 6.500000e+24, -3.44, 20319.062], + [(1.0, 'atm'), 6.800000e+24, -3.45, 20336.945], + [(10.0, 'atm'), 9.700000e+25, -3.76, 21326.471], + [(100.0, 'atm'), 5.220000e+41, -7.94, 39596.936]) + +# Reaction 2332 +pdep_arrhenius('C4H5-I + C2H2 <=> CHCC(CH2)CHCH2 + H', + [(0.01, 'atm'), 5.590000e+18, -1.43, 30341.49], + [(0.025, 'atm'), 5.700000e+18, -1.43, 30351.425], + [(0.1, 'atm'), 7.290000e+18, -1.46, 30464.684], + [(1.0, 'atm'), 5.590000e+18, -1.43, 30341.49], + [(10.0, 'atm'), 5.620000e+19, -1.69, 31434.34], + [(100.0, 'atm'), 4.700000e+23, -2.73, 36141.543]) + +# Reaction 2333 +reaction('CHCC(CH2)CHCH2 + OH => C2H2 + C4H2 + H + H2O', [7.650000e+05, 2.07, 1905.53], + options='duplicate') + +# Reaction 2334 +reaction('CHCC(CH2)CHCH2 + OH => C2H2 + C4H2 + H + H2O', [1.750000e+06, 2.04, 4291.92], + options='duplicate') + +# Reaction 2335 +reaction('CHCC(CH2)CHCH2 + OH => C2H3 + C4H2 + H2O', [7.650000e+05, 2.07, 1905.53], + options='duplicate') + +# Reaction 2336 +reaction('CHCC(CH2)CHCH2 + OH => C2H3 + C4H2 + H2O', [1.750000e+06, 2.04, 4291.92], + options='duplicate') + +# Reaction 2337 +reaction('C4H6O25 <=> C4H4O + H2', [5.300000e+12, 0.0, 48500.0]) + +# Reaction 2338 +reaction('C2H3CHOCH2 <=> C4H6O23', [2.000000e+14, 0.0, 50600.0]) + +# Reaction 2339 +reaction('C4H6O23 <=> SC3H5CHO', [1.950000e+13, 0.0, 49400.0]) + +# Reaction 2340 +reaction('C4H6O23 <=> C2H4 + CH2CO', [5.750000e+15, 0.0, 69300.0]) + +# Reaction 2341 +reaction('C4H6O23 <=> C2H2 + C2H4O1-2', [1.000000e+16, 0.0, 75800.0]) + +# Reaction 2342 +reaction('C4H4O <=> CO + C3H4-P', [1.780000e+15, 0.0, 77500.0]) + +# Reaction 2343 +reaction('C4H4O <=> C2H2 + CH2CO', [5.010000e+14, 0.0, 77500.0]) + +# Reaction 2344 +reaction('C2H3CHOCH2 + H => C2H3 + CH2CO + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2345 +reaction('C2H3CHOCH2 + O => C2H3 + CH2CO + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2346 +reaction('C2H3CHOCH2 + OH => C2H3 + CH2CO + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2347 +reaction('C2H3CHOCH2 + HO2 => C2H3 + CH2CO + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 2348 +reaction('C2H3CHOCH2 + CH3 => C2H3 + CH2CO + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 2349 +reaction('C2H3CHOCH2 + CH3O2 => C2H3 + CH2CO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 2350 +reaction('C4H6O25 + H <=> CH2CHCHCHO + H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2351 +reaction('C4H6O25 + O <=> CH2CHCHCHO + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2352 +reaction('C4H6O25 + OH <=> CH2CHCHCHO + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2353 +reaction('C4H6O25 + HO2 <=> CH2CHCHCHO + H2O2', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 2354 +reaction('C4H6O25 + CH3 <=> CH2CHCHCHO + CH4', [2.000000e+11, 0.0, 10000.0]) + +# Reaction 2355 +reaction('C4H6O25 + CH3O2 <=> CH2CHCHCHO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) + +# Reaction 2356 +reaction('C4H5-N + H <=> C4H5-I + H', [3.100000e+26, -3.35, 17423.0]) + +# Reaction 2357 +reaction('C4H5-N + H <=> C4H4 + H2', [1.500000e+13, 0.0, 0.0]) + +# Reaction 2358 +reaction('C4H5-I + H <=> C4H4 + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 2359 +reaction('C4H5-I + H <=> C3H3 + CH3', [2.000000e+13, 0.0, 2000.0]) + +# Reaction 2360 +reaction('C4H5-2 + H <=> C4H5-I + H', [3.100000e+26, -3.35, 17423.0]) + +# Reaction 2361 +reaction('C4H5-N + OH <=> C4H4 + H2O', [2.000000e+12, 0.0, 0.0]) + +# Reaction 2362 +reaction('C4H5-I + OH <=> C4H4 + H2O', [4.000000e+12, 0.0, 0.0]) + +# Reaction 2363 +reaction('C4H5-2 + OH <=> CH2OH + C3H3', [3.000000e+12, 0.0, 0.0]) + +# Reaction 2364 +reaction('C4H5-N + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2365 +reaction('C4H5-I + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2366 +reaction('C4H5-N + HO2 => C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) + +# Reaction 2367 +reaction('C4H5-2 + HO2 => OH + C2H2 + CH3CO', [8.000000e+11, 0.0, 0.0]) + +# Reaction 2368 +reaction('C4H5-2 + O2 <=> CH3CO + CH2CO', [2.160000e+10, 0.0, 2500.0]) + +# Reaction 2369 +reaction('C4H5-2 + O <=> CH2O + C3H3', [3.000000e+13, 0.0, 0.0]) + +# Reaction 2370 +reaction('C4H6 + C2H3 => C6H6 + H2 + H', [5.620000e+11, 0.0, 3240.0]) + +# Reaction 2371 +reaction('C4H5-N + C2H3 <=> C6H6 + H2', [1.840000e-13, 7.07, -3611.0]) + +# Reaction 2372 +reaction('C4H5-2 + C2H <=> C3H3 + C3H3', [4.000000e+12, 0.0, 0.0]) + +# Reaction 2373 +reaction('C4H5-2 + C2H2 <=> C6H6 + H', [5.000000e+14, 0.0, 25000.0]) + +# Reaction 2374 +reaction('C4H5-2 + C2H4 <=> C5H6 + CH3', [5.000000e+14, 0.0, 25000.0]) + +# Reaction 2375 +reaction('C2H3 + C4H6 <=> C6H9-A', [3.913000e+04, 2.404, 420.0]) + +# Reaction 2376 +reaction('C6H9-A <=> C6H8 + H', [2.290000e+06, 2.017, 40664.0]) + +# Reaction 2377 +reaction('C6H9-A <=> CYHEXEN-4J', [5.041000e+08, 0.7, 20246.0]) + +# Reaction 2378 +reaction('C6H9-A <=> CYPENTN-4MJ', [5.249000e+08, 0.846, 19298.0]) + +# Reaction 2379 +reaction('CYPENTN-4MJ <=> H + CYPENTN-4MTHNE', [1.972000e+07, 1.802, 32304.0]) + +# Reaction 2380 +reaction('CYHEXEN-4J <=> H + CYHEXDN13', [7.487000e+08, 1.395, 33132.0]) + +# Reaction 2381 +reaction('CYHEXEN-4J <=> H + CYHEXDN14', [2.097000e+09, 1.299, 33394.0]) + +# Reaction 2382 +reaction('CYPENTN-4MJ <=> CYPENTN-4M4J', [5.265000e-07, 5.639, 24541.0]) + +# Reaction 2383 +reaction('CYPENTN-4MJ <=> CYPENTN-4M3J', [3.537000e-16, 8.138, 14583.0]) + +# Reaction 2384 +reaction('CYPENTN-4M3J <=> C5H6 + CH3', [4.961000e+11, 0.717, 38962.0]) + +# Reaction 2385 +reaction('CYPENTN-4M4J <=> CYPENTN-4M3J', [3.239000e-08, 6.224, 24481.0]) + +# Reaction 2386 +reaction('C4H612 <=> C4H6', [3.000000e+13, 0.0, 65000.0]) + +# Reaction 2387 +falloff_reaction('C3H3 + CH3 (+ M) <=> C4H612 (+ M)', + kf=[1.500000e+12, 0.0, 0.0], + kf0=[2.600000e+57, -11.94, 9770.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=9770.0)) + +# Reaction 2388 +reaction('C4H612 + H <=> C4H5-I + H2', [1.700000e+05, 2.5, 2490.0]) + +# Reaction 2389 +reaction('C4H612 + CH3 <=> C4H5-I + CH4', [7.000000e+13, 0.0, 18500.0]) + +# Reaction 2390 +reaction('C4H612 + O <=> C4H5-I + OH', [1.800000e+11, 0.7, 5880.0]) + +# Reaction 2391 +reaction('C4H612 + OH <=> C4H5-I + H2O', [3.100000e+06, 2.0, -298.0]) + +# Reaction 2392 +reaction('C4H612 + H <=> C4H6 + H', [2.000000e+13, 0.0, 4000.0]) + +# Reaction 2393 +reaction('C4H612 + H <=> C3H4-A + CH3', [2.000000e+13, 0.0, 2000.0]) + +# Reaction 2394 +reaction('C4H612 + H <=> C3H4-P + CH3', [2.000000e+13, 0.0, 2000.0]) + +# Reaction 2395 +reaction('C4H612 + O <=> CH2CO + C2H4', [1.200000e+08, 1.65, 327.0]) + +# Reaction 2396 +reaction('C4H6-2 <=> C4H612', [6.900000e+13, 0.0, 64569.552]) + +# Reaction 2397 +reaction('C4H6-2 <=> H + C4H5-2', [3.800000e+15, 0.0, 89158.677]) + +# Reaction 2398 +reaction('C4H6-2 + H <=> C4H5-2 + H2', [3.400000e+05, 2.5, 2490.0]) + +# Reaction 2399 +reaction('C4H6-2 + CH3 <=> C4H5-2 + CH4', [1.400000e+14, 0.0, 18500.0]) + +# Reaction 2400 +reaction('C4H6-2 + H <=> C4H612 + H', [2.000000e+13, 0.0, 4000.0]) + +# Reaction 2401 +reaction('C4H6-2 + H <=> CH3 + C3H4-P', [2.600000e+05, 2.5, 1000.0]) + +# Reaction 2402 +reaction('C4H3-I + H <=> C4H4', [3.400000e+43, -9.01, 12120.0]) + +# Reaction 2403 +reaction('C4H4 + H <=> C4H3-N + H2', [6.650000e+05, 2.53, 12240.0]) + +# Reaction 2404 +reaction('C4H4 + OH <=> C4H3-N + H2O', [3.100000e+07, 2.0, 3430.0]) + +# Reaction 2405 +reaction('C4H4 + CH3 <=> C4H3-N + CH4', [1.000000e+14, 0.0, 22800.0]) + +# Reaction 2406 +reaction('C4H4 + H <=> C4H3-I + H2', [3.330000e+05, 2.53, 9240.0]) + +# Reaction 2407 +reaction('C4H4 + OH <=> C4H3-I + H2O', [1.550000e+07, 2.0, 430.0]) + +# Reaction 2408 +reaction('C4H4 + CH3 <=> C4H3-I + CH4', [5.000000e+13, 0.0, 19800.0]) + +# Reaction 2409 +reaction('C3H3 + CH2 <=> C4H4 + H', [5.000000e+13, 0.0, 0.0]) + +# Reaction 2410 +reaction('C4H4 + O <=> C3H3 + HCO', [6.000000e+08, 1.45, -860.0]) + +# Reaction 2411 +reaction('C4H4 + OH <=> CH2O + C3H3', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2412 +falloff_reaction('C2H2 + C2H (+ M) <=> C4H3-N (+ M)', + kf=[8.300000e+10, 0.899, -363.0], + kf0=[1.240000e+31, -4.718, 1871.0], + efficiencies='C2H2:2.5 C2H4:2.5 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13390.0)) + +# Reaction 2413 +falloff_reaction('C2H2 + C2H (+ M) <=> C4H3-I (+ M)', + kf=[8.300000e+10, 0.899, -363.0], + kf0=[1.240000e+31, -4.718, 1871.0], + efficiencies='C2H2:2.5 C2H4:2.5 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13390.0)) + +# Reaction 2414 +reaction('C4H2 + H <=> C4H3-N', [1.100000e+42, -8.72, 15300.0]) + +# Reaction 2415 +reaction('C4H2 + H <=> C4H3-I', [1.100000e+30, -4.92, 10800.0]) + +# Reaction 2416 +reaction('C4H3-N <=> C4H3-I', [4.100000e+43, -9.49, 53000.0]) + +# Reaction 2417 +reaction('C4H3-N + H <=> C4H3-I + H', [2.500000e+20, -1.67, 10800.0]) + +# Reaction 2418 +reaction('C4H3-N + H <=> C2H2 + H2CC', [6.300000e+25, -3.34, 10014.0]) + +# Reaction 2419 +reaction('C4H3-N + H <=> C4H4', [2.000000e+47, -10.26, 13070.0]) + +# Reaction 2420 +reaction('C4H3-N + H <=> C4H2 + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 2421 +reaction('C4H3-N + OH <=> C4H2 + H2O', [2.000000e+12, 0.0, 0.0]) + +# Reaction 2422 +reaction('C4H3-N + C2H3 <=> C3H3 + C3H3', [4.000000e+12, 0.0, 0.0]) + +# Reaction 2423 +reaction('C3H3 + CH <=> C4H3-I + H', [5.000000e+13, 0.0, 0.0]) + +# Reaction 2424 +reaction('C4H3-I + H <=> C2H2 + H2CC', [2.800000e+23, -2.55, 10780.0]) + +# Reaction 2425 +reaction('C4H3-I + H <=> C4H2 + H2', [6.000000e+13, 0.0, 0.0]) + +# Reaction 2426 +reaction('C4H3-I + OH <=> C4H2 + H2O', [4.000000e+12, 0.0, 0.0]) + +# Reaction 2427 +reaction('C4H3-I + O2 <=> HCCO + CH2CO', [7.860000e+16, -1.8, 0.0]) + +# Reaction 2428 +reaction('C4H3-I + CH2 <=> C3H4-A + C2H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 2429 +reaction('C4H4 + C2H <=> L-C6H4 + H', [1.200000e+13, 0.0, 0.0]) + +# Reaction 2430 +reaction('C4H3-N + C2H2 <=> L-C6H4 + H', [2.500000e+14, -0.56, 10600.0]) + +# Reaction 2431 +reaction('C4H3-N + C2H2 <=> C-C6H4 + H', [6.900000e+46, -10.01, 30100.0]) + +# Reaction 2432 +reaction('C4H3-N + C2H2 <=> C6H5', [9.600000e+70, -17.77, 31300.0]) + +# Reaction 2433 +reaction('C4H3-I + CH3 <=> C5H6', [1.000000e+12, 0.0, 0.0]) + +# Reaction 2434 +reaction('C3H3 + HCCO <=> C4H4 + CO', [2.500000e+13, 0.0, 0.0]) + +# Reaction 2435 +falloff_reaction('H2CC + C2H2 (+ M) <=> C4H4 (+ M)', + kf=[3.500000e+05, 2.055, -2400.0], + kf0=[1.400000e+60, -12.599, 7417.0], + efficiencies='C2H2:3.0 C2H4:3.0 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.98, T3=56.0, T1=580.0, T2=4164.0)) + +# Reaction 2436 +reaction('C2H2 + C2H <=> C4H2 + H', [9.600000e+13, 0.0, 0.0]) + +# Reaction 2437 +reaction('C4H2 + OH <=> H2C4O + H', [6.600000e+12, 0.0, -410.0]) + +# Reaction 2438 +reaction('C4H2 + OH <=> CO + C3H3', [2.580000e+19, -2.44, 3034.0]) + +# Reaction 2439 +reaction('H2C4O + H <=> C2H2 + HCCO', [5.000000e+13, 0.0, 3000.0]) + +# Reaction 2440 +reaction('H2C4O + OH <=> CH2CO + HCCO', [1.000000e+07, 2.0, 2000.0]) + +# Reaction 2441 +reaction('C4H2 + C2H <=> C6H2 + H', [9.600000e+13, 0.0, 0.0]) + +# Reaction 2442 +reaction('C4H2 + C2H <=> C6H3', [4.500000e+37, -7.68, 7100.0]) + +# Reaction 2443 +reaction('NC3H7CHO + O2 <=> NC3H7CO + HO2', [3.010000e+13, 0.0, 39150.0]) + +# Reaction 2444 +reaction('NC3H7CHO + O <=> NC3H7CO + OH', [5.940000e+12, 0.0, 1868.0]) + +# Reaction 2445 +reaction('NC3H7CHO + H <=> NC3H7CO + H2', [1.310000e+05, 2.58, 1220.0]) + +# Reaction 2446 +reaction('NC3H7CHO + OH <=> NC3H7CO + H2O', [3.370000e+12, 0.0, -619.0]) + +# Reaction 2447 +reaction('NC3H7CHO + HO2 <=> NC3H7CO + H2O2', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 2448 +reaction('NC3H7CHO + CH3 <=> NC3H7CO + CH4', [7.080000e-04, 4.58, 1966.0]) + +# Reaction 2449 +reaction('NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) + +# Reaction 2450 +reaction('NC3H7CHO + OH <=> C3H6CHO-3 + H2O', [5.520000e+02, 3.12, -1176.0]) + +# Reaction 2451 +reaction('NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2', [3.440000e+12, 0.05, 17880.0]) + +# Reaction 2452 +reaction('NC3H7CHO + CH3O2 <=> C3H6CHO-3 + CH3O2H', [3.440000e+12, 0.05, 17880.0]) + +# Reaction 2453 +reaction('NC3H7CHO + OH <=> C3H6CHO-2 + H2O', [4.680000e+07, 1.61, -35.0]) + +# Reaction 2454 +reaction('NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2', [9.640000e+03, 2.6, 13910.0]) + +# Reaction 2455 +reaction('NC3H7CHO + CH3O2 <=> C3H6CHO-2 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) + +# Reaction 2456 +reaction('NC3H7CHO + OH <=> C3H6CHO-1 + H2O', [5.280000e+09, 0.97, 1586.0]) + +# Reaction 2457 +reaction('NC3H7CHO + HO2 <=> C3H6CHO-1 + H2O2', [2.379000e+04, 2.55, 16490.0]) + +# Reaction 2458 +reaction('NC3H7CHO + CH3O2 <=> C3H6CHO-1 + CH3O2H', [2.379000e+04, 2.55, 16490.0]) + +# Reaction 2459 +reaction('NC3H7CO <=> NC3H7 + CO', [1.000000e+11, 0.0, 9600.0]) + +# Reaction 2460 +reaction('C2H5CHCO + H <=> C3H6CHO-3', [5.000000e+12, 0.0, 1200.0]) + +# Reaction 2461 +reaction('C2H3CHO + CH3 <=> C3H6CHO-3', [1.230000e+11, 0.0, 7800.0]) + +# Reaction 2462 +reaction('C3H6CHO-1 <=> C2H4 + CH2CHO', [7.400000e+11, 0.0, 21970.0]) + +# Reaction 2463 +reaction('C2H5CHCO + OH <=> NC3H7 + CO2', [3.730000e+12, 0.0, -1010.0]) + +# Reaction 2464 +reaction('C2H5CHCO + H <=> NC3H7 + CO', [4.400000e+12, 0.0, 1459.0]) + +# Reaction 2465 +reaction('C2H5CHCO + O <=> C3H6 + CO2', [3.200000e+12, 0.0, -437.0]) + +# Reaction 2466 +reaction('SC3H5CHO <=> C3H6 + CO', [3.900000e+14, 0.0, 69000.0]) + +# Reaction 2467 +reaction('SC3H5CO + H <=> SC3H5CHO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2468 +reaction('CH2CHCHCHO + H <=> SC3H5CHO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2469 +reaction('SC3H5CHO + OH <=> SC3H5CO + H2O', [3.370000e+12, 0.0, -619.0]) + +# Reaction 2470 +reaction('SC3H5CHO + HO2 <=> SC3H5CO + H2O2', [1.000000e+12, 0.0, 11920.0]) + +# Reaction 2471 +reaction('SC3H5CHO + CH3 <=> SC3H5CO + CH4', [3.980000e+12, 0.0, 8700.0]) + +# Reaction 2472 +reaction('SC3H5CHO + O <=> SC3H5CO + OH', [7.180000e+12, 0.0, 1389.0]) + +# Reaction 2473 +reaction('SC3H5CHO + O2 <=> SC3H5CO + HO2', [4.000000e+13, 0.0, 37600.0]) + +# Reaction 2474 +reaction('SC3H5CHO + H <=> SC3H5CO + H2', [2.600000e+12, 0.0, 2600.0]) + +# Reaction 2475 +reaction('SC3H5CHO + C2H3 <=> SC3H5CO + C2H4', [1.110000e+00, 3.5, 4682.0]) + +# Reaction 2476 +reaction('SC3H5CHO + H <=> CH2CHCHCHO + H2', [1.700000e+05, 2.5, 2490.0]) + +# Reaction 2477 +reaction('SC3H5CHO + O <=> CH2CHCHCHO + OH', [5.240000e+11, 0.7, 5884.0]) + +# Reaction 2478 +reaction('SC3H5CHO + OH <=> CH2CHCHCHO + H2O', [4.460000e+06, 2.072, 1051.0]) + +# Reaction 2479 +reaction('SC3H5CHO + CH3 <=> CH2CHCHCHO + CH4', [2.100000e+00, 3.5, 5675.0]) + +# Reaction 2480 +reaction('SC3H5CHO + C2H3 <=> CH2CHCHCHO + C2H4', [2.210000e+00, 3.5, 4682.0]) + +# Reaction 2481 +reaction('SC3H5CHO + H <=> CH3 + C2H3CHO', [4.000000e+21, -2.39, 11180.0]) + +# Reaction 2482 +reaction('SC3H5CHO + H <=> C3H6 + HCO', [4.000000e+21, -2.39, 11180.0]) + +# Reaction 2483 +reaction('C3H5-S + CO <=> SC3H5CO', [5.000000e+12, 0.0, 8000.0]) + +# Reaction 2484 +reaction('CH2CHCHCHO <=> C3H5-A + CO', [6.100000e+05, 0.92, -1120.0]) + +# Reaction 2485 +reaction('CH2CHCHCHO + O2 <=> C2H3CHO + HOCO', [1.200000e+36, -7.25, 33600.0]) + +# Reaction 2486 +reaction('C2H3COCH3 + OH <=> CH3CHO + CH3CO', [1.000000e+11, 0.0, 0.0]) + +# Reaction 2487 +reaction('C2H3COCH3 + OH => CH2CO + C2H3 + H2O', [5.100000e+11, 0.0, 1192.0]) + +# Reaction 2488 +reaction('C2H3COCH3 + HO2 => CH2CHO + CH3CO + OH', [6.030000e+09, 0.0, 7949.0]) + +# Reaction 2489 +reaction('C2H3COCH3 + HO2 => CH2CO + C2H3 + H2O2', [8.500000e+12, 0.0, 20460.0]) + +# Reaction 2490 +reaction('C2H3COCH3 + CH3O2 => CH2CHO + CH3CO + CH3O', [3.970000e+11, 0.0, 17050.0]) + +# Reaction 2491 +reaction('C2H3COCH3 + CH3O2 => CH2CO + C2H3 + CH3O2H', [3.010000e+12, 0.0, 17580.0]) + +# Reaction 2492 +reaction('C2H5COCH3 + OH <=> CH2CH2COCH3 + H2O', [7.550000e+09, 0.97, 1586.0]) + +# Reaction 2493 +reaction('C2H5COCH3 + HO2 <=> CH2CH2COCH3 + H2O2', [2.380000e+04, 2.55, 16490.0]) + +# Reaction 2494 +reaction('C2H5COCH3 + O <=> CH2CH2COCH3 + OH', [2.250000e+13, 0.0, 7700.0]) + +# Reaction 2495 +reaction('C2H5COCH3 + H <=> CH2CH2COCH3 + H2', [9.160000e+06, 2.0, 7700.0]) + +# Reaction 2496 +reaction('C2H5COCH3 + O2 <=> CH2CH2COCH3 + HO2', [2.050000e+13, 0.0, 51310.0]) + +# Reaction 2497 +reaction('C2H5COCH3 + CH3 <=> CH2CH2COCH3 + CH4', [3.190000e+01, 3.17, 7172.0]) + +# Reaction 2498 +reaction('C2H5COCH3 + CH3O <=> CH2CH2COCH3 + CH3OH', [2.170000e+11, 0.0, 6460.0]) + +# Reaction 2499 +reaction('C2H5COCH3 + CH3O2 <=> CH2CH2COCH3 + CH3O2H', [3.010000e+12, 0.0, 19380.0]) + +# Reaction 2500 +reaction('C2H5COCH3 + C2H3 <=> CH2CH2COCH3 + C2H4', [5.000000e+11, 0.0, 10400.0]) + +# Reaction 2501 +reaction('C2H5COCH3 + C2H5 <=> CH2CH2COCH3 + C2H6', [5.000000e+10, 0.0, 13400.0]) + +# Reaction 2502 +reaction('C2H5COCH3 + OH <=> CH3CHCOCH3 + H2O', [8.450000e+11, 0.0, -228.0]) + +# Reaction 2503 +reaction('C2H5COCH3 + HO2 <=> CH3CHCOCH3 + H2O2', [2.000000e+11, 0.0, 8698.0]) + +# Reaction 2504 +reaction('C2H5COCH3 + O <=> CH3CHCOCH3 + OH', [3.070000e+13, 0.0, 3400.0]) + +# Reaction 2505 +reaction('C2H5COCH3 + H <=> CH3CHCOCH3 + H2', [4.460000e+06, 2.0, 3200.0]) + +# Reaction 2506 +reaction('C2H5COCH3 + O2 <=> CH3CHCOCH3 + HO2', [1.550000e+13, 0.0, 41970.0]) + +# Reaction 2507 +reaction('C2H5COCH3 + CH3 <=> CH3CHCOCH3 + CH4', [1.740000e+00, 3.46, 3680.0]) + +# Reaction 2508 +reaction('C2H5COCH3 + CH3O <=> CH3CHCOCH3 + CH3OH', [1.450000e+11, 0.0, 2771.0]) + +# Reaction 2509 +reaction('C2H5COCH3 + CH3O2 <=> CH3CHCOCH3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) + +# Reaction 2510 +reaction('C2H5COCH3 + C2H3 <=> CH3CHCOCH3 + C2H4', [3.000000e+11, 0.0, 3400.0]) + +# Reaction 2511 +reaction('C2H5COCH3 + C2H5 <=> CH3CHCOCH3 + C2H6', [3.000000e+10, 0.0, 8600.0]) + +# Reaction 2512 +reaction('C2H5COCH3 + OH <=> C2H5COCH2 + H2O', [5.100000e+11, 0.0, 1192.0]) + +# Reaction 2513 +reaction('C2H5COCH3 + HO2 <=> C2H5COCH2 + H2O2', [2.380000e+04, 2.55, 14690.0]) + +# Reaction 2514 +reaction('C2H5COCH3 + O <=> C2H5COCH2 + OH', [5.000000e+12, 0.0, 5962.0]) + +# Reaction 2515 +reaction('C2H5COCH3 + H <=> C2H5COCH2 + H2', [9.300000e+12, 0.0, 6357.0]) + +# Reaction 2516 +reaction('C2H5COCH3 + O2 <=> C2H5COCH2 + HO2', [2.050000e+13, 0.0, 49150.0]) + +# Reaction 2517 +reaction('C2H5COCH3 + CH3 <=> C2H5COCH2 + CH4', [1.620000e+11, 0.0, 9630.0]) + +# Reaction 2518 +reaction('C2H5COCH3 + CH3O <=> C2H5COCH2 + CH3OH', [2.170000e+11, 0.0, 4660.0]) + +# Reaction 2519 +reaction('C2H5COCH3 + CH3O2 <=> C2H5COCH2 + CH3O2H', [3.010000e+12, 0.0, 17580.0]) + +# Reaction 2520 +reaction('C2H5COCH3 + C2H3 <=> C2H5COCH2 + C2H4', [6.150000e+10, 0.0, 4278.0]) + +# Reaction 2521 +reaction('C2H5COCH3 + C2H5 <=> C2H5COCH2 + C2H6', [5.000000e+10, 0.0, 11600.0]) + +# Reaction 2522 +reaction('C2H3COCH3 + H <=> CH3CHCOCH3', [5.000000e+12, 0.0, 1200.0]) + +# Reaction 2523 +reaction('CH3CHCO + CH3 <=> CH3CHCOCH3', [1.230000e+11, 0.0, 7800.0]) + +# Reaction 2524 +reaction('C2H5COCH2 <=> CH2CO + C2H5', [1.000000e+14, 0.0, 35000.0]) + +# Reaction 2525 +reaction('CH3CHCOCH3 + O2 <=> CH3CHOOCOCH3', [1.000000e+11, 0.0, 0.0]) + +# Reaction 2526 +reaction('CH3CHOOCOCH3 <=> CH2CHOOHCOCH3', [8.900000e+12, 0.0, 29700.0]) + +# Reaction 2527 +reaction('C2H3COCH3 + HO2 <=> CH2CHOOHCOCH3', [7.000000e+10, 0.0, 7800.0]) + +# Reaction 2528 +reaction('C5H81-3 + OH <=> CH2O + C4H71-3', [1.000000e+12, 0.0, 0.0]) + +# Reaction 2529 +reaction('C5H81-3 + OH <=> C2H3CHO + C2H5', [1.000000e+12, 0.0, 0.0]) + +# Reaction 2530 +reaction('C5H81-3 + OH <=> CH3CHO + C3H5-S', [1.000000e+12, 0.0, 0.0]) + +# Reaction 2531 +reaction('C5H10-1 <=> C2H5 + C3H5-A', [9.864000e+21, -2.086, 75060.0]) + +# Reaction 2532 +falloff_reaction('C4H71-3 + CH3 (+ M) <=> C5H10-2 (+ M)', + kf=[1.000000e+14, -0.32, -262.3], + kf0=[3.910000e+60, -12.81, 6250.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.0)) + +# Reaction 2533 +reaction('C5H10-1 + O2 <=> C5H91-5 + HO2', [3.000000e+13, 0.0, 52290.0]) + +# Reaction 2534 +reaction('C5H10-1 + O <=> C5H91-5 + OH', [9.800000e+05, 2.43, 4750.0]) + +# Reaction 2535 +reaction('C5H10-1 + H <=> C5H91-5 + H2', [6.650000e+05, 2.54, 6756.0]) + +# Reaction 2536 +reaction('C5H10-1 + OH <=> C5H91-5 + H2O', [5.270000e+09, 0.97, 1586.0]) + +# Reaction 2537 +reaction('C5H10-1 + HO2 <=> C5H91-5 + H2O2', [2.380000e+04, 2.55, 16490.0]) + +# Reaction 2538 +reaction('C5H10-1 + CH3 <=> C5H91-5 + CH4', [4.521000e-01, 3.65, 7154.0]) + +# Reaction 2539 +reaction('C5H10-1 + CH3O <=> C5H91-5 + CH3OH', [2.170000e+11, 0.0, 6458.0]) + +# Reaction 2540 +reaction('C5H10-1 + CH3O2 <=> C5H91-5 + CH3O2H', [2.380000e+04, 2.55, 16490.0]) + +# Reaction 2541 +reaction('C5H10-1 + O2 <=> C5H91-4 + HO2', [2.000000e+13, 0.0, 49640.0]) + +# Reaction 2542 +reaction('C5H10-1 + O <=> C5H91-4 + OH', [5.510000e+05, 2.45, 2830.0]) + +# Reaction 2543 +reaction('C5H10-1 + H <=> C5H91-4 + H2', [1.300000e+06, 2.4, 4471.0]) + +# Reaction 2544 +reaction('C5H10-1 + OH <=> C5H91-4 + H2O', [4.670000e+07, 1.61, -35.0]) + +# Reaction 2545 +reaction('C5H10-1 + HO2 <=> C5H91-4 + H2O2', [9.640000e+03, 2.6, 13910.0]) + +# Reaction 2546 +reaction('C5H10-1 + CH3 <=> C5H91-4 + CH4', [1.510000e+00, 3.46, 5481.0]) + +# Reaction 2547 +reaction('C5H10-1 + CH3O <=> C5H91-4 + CH3OH', [1.450000e+11, 0.0, 4571.0]) + +# Reaction 2548 +reaction('C5H10-1 + CH3O2 <=> C5H91-4 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) + +# Reaction 2549 +reaction('C5H10-1 + O2 <=> C5H91-3 + HO2', [2.200000e+12, 0.0, 37220.0]) + +# Reaction 2550 +reaction('C5H10-1 + O <=> C5H91-3 + OH', [6.600000e+05, 2.43, 1210.0]) + +# Reaction 2551 +reaction('C5H10-1 + H <=> C5H91-3 + H2', [3.376000e+05, 2.36, 207.0]) + +# Reaction 2552 +reaction('C5H10-1 + OH <=> C5H91-3 + H2O', [2.764000e+04, 2.64, -1919.0]) + +# Reaction 2553 +reaction('C5H10-1 + HO2 <=> C5H91-3 + H2O2', [4.820000e+03, 2.55, 10530.0]) + +# Reaction 2554 +reaction('C5H10-1 + CH3 <=> C5H91-3 + CH4', [3.690000e+00, 3.31, 4002.0]) + +# Reaction 2555 +reaction('C5H10-1 + CH3O <=> C5H91-3 + CH3OH', [4.000000e+01, 2.9, 8609.0]) + +# Reaction 2556 +reaction('C5H10-1 + CH3O2 <=> C5H91-3 + CH3O2H', [4.820000e+03, 2.55, 10530.0]) + +# Reaction 2557 +reaction('C5H10-2 + O2 <=> C5H92-5 + HO2', [3.000000e+13, 0.0, 52290.0]) + +# Reaction 2558 +reaction('C5H10-2 + O <=> C5H92-5 + OH', [9.800000e+05, 2.43, 4750.0]) + +# Reaction 2559 +reaction('C5H10-2 + H <=> C5H92-5 + H2', [6.651000e+05, 2.54, 6756.0]) + +# Reaction 2560 +reaction('C5H10-2 + OH <=> C5H92-5 + H2O', [5.270000e+09, 0.97, 1586.0]) + +# Reaction 2561 +reaction('C5H10-2 + HO2 <=> C5H92-5 + H2O2', [2.380000e+04, 2.55, 16490.0]) + +# Reaction 2562 +reaction('C5H10-2 + CH3 <=> C5H92-5 + CH4', [4.521000e-01, 3.65, 7154.0]) + +# Reaction 2563 +reaction('C5H10-2 + CH3O <=> C5H92-5 + CH3OH', [2.170000e+11, 0.0, 6458.0]) + +# Reaction 2564 +reaction('C5H10-2 + CH3O2 <=> C5H92-5 + CH3O2H', [2.380000e+04, 2.55, 16490.0]) + +# Reaction 2565 +reaction('C5H10-2 + O2 <=> C5H91-3 + HO2', [3.300000e+12, 0.0, 39900.0]) + +# Reaction 2566 +reaction('C5H10-2 + O <=> C5H91-3 + OH', [4.410000e+05, 2.42, 3150.0]) + +# Reaction 2567 +reaction('C5H10-2 + H <=> C5H91-3 + H2', [1.730000e+05, 2.5, 2492.0]) + +# Reaction 2568 +reaction('C5H10-2 + OH <=> C5H91-3 + H2O', [3.120000e+06, 2.0, -298.0]) + +# Reaction 2569 +reaction('C5H10-2 + HO2 <=> C5H91-3 + H2O2', [9.639000e+03, 2.6, 13910.0]) + +# Reaction 2570 +reaction('C5H10-2 + CH3 <=> C5H91-3 + CH4', [2.210000e+00, 3.5, 5675.0]) + +# Reaction 2571 +reaction('C5H10-2 + CH3O <=> C5H91-3 + CH3OH', [9.000000e+01, 2.95, 11990.0]) + +# Reaction 2572 +reaction('C5H10-2 + CH3O2 <=> C5H91-3 + CH3O2H', [9.639000e+03, 2.6, 13910.0]) + +# Reaction 2573 +reaction('C5H10-2 + O2 <=> C5H92-4 + HO2', [2.200000e+12, 0.0, 37220.0]) + +# Reaction 2574 +reaction('C5H10-2 + O <=> C5H92-4 + OH', [9.900000e+05, 2.43, 1210.0]) + +# Reaction 2575 +reaction('C5H10-2 + H <=> C5H92-4 + H2', [3.376000e+05, 2.36, 207.0]) + +# Reaction 2576 +reaction('C5H10-2 + OH <=> C5H92-4 + H2O', [2.764000e+04, 2.64, -1919.0]) + +# Reaction 2577 +reaction('C5H10-2 + HO2 <=> C5H92-4 + H2O2', [4.820000e+03, 2.55, 10530.0]) + +# Reaction 2578 +reaction('C5H10-2 + CH3 <=> C5H92-4 + CH4', [3.690000e+00, 3.31, 4002.0]) + +# Reaction 2579 +reaction('C5H10-2 + CH3O <=> C5H92-4 + CH3OH', [4.000000e+01, 2.9, 8609.0]) + +# Reaction 2580 +reaction('C5H10-2 + CH3O2 <=> C5H92-4 + CH3O2H', [4.820000e+03, 2.55, 10530.0]) + +# Reaction 2581 +reaction('C4H6 + CH3 <=> C5H91-3', [1.000000e+11, 0.0, 7800.0]) + +# Reaction 2582 +reaction('C5H81-3 + H <=> C5H91-3', [2.500000e+11, 0.51, 2620.0]) + +# Reaction 2583 +reaction('C3H6 + C2H3 <=> C5H91-4', [1.000000e+11, 0.0, 7800.0]) + +# Reaction 2584 +reaction('C2H4 + C3H5-A <=> C5H91-5', [1.000000e+11, 0.0, 7800.0]) + +# Reaction 2585 +reaction('C5H81-3 + H <=> C5H92-4', [4.240000e+11, 0.51, 1230.0]) + +# Reaction 2586 +reaction('C2H4 + C3H5-S <=> C5H92-5', [2.000000e+11, 0.0, 7800.0]) + +# Reaction 2587 +reaction('C5H9O1-3 + OH <=> C5H91-3 + HO2', [6.088000e+15, -1.07, 15720.0]) + +# Reaction 2588 +reaction('C5H9O1-3 + CH3O <=> C5H91-3 + CH3O2', [5.946000e+17, -1.65, 20480.0]) + +# Reaction 2589 +reaction('C5H9O1-3 + C2H5O <=> C5H91-3 + C2H5O2', [3.893000e+14, -0.72, 18330.0]) + +# Reaction 2590 +reaction('C5H9O2-4 + OH <=> C5H92-4 + HO2', [7.027000e+15, -1.24, 15890.0]) + +# Reaction 2591 +reaction('C5H9O2-4 + CH3O <=> C5H92-4 + CH3O2', [6.863000e+17, -1.82, 20650.0]) + +# Reaction 2592 +reaction('C5H9O2-4 + C2H5O <=> C5H92-4 + C2H5O2', [4.493000e+14, -0.89, 18490.0]) + +# Reaction 2593 +reaction('C5H9O1-3 <=> C2H3CHO + C2H5', [3.131000e+19, -1.85, 10670.0]) + +# Reaction 2594 +reaction('C5H9O1-3 <=> C2H5CHO + C2H3', [1.417000e+18, -1.56, 23340.0]) + +# Reaction 2595 +reaction('C5H9O2-4 <=> SC3H5CHO + CH3', [5.983000e+15, -1.13, 9941.0]) + +# Reaction 2596 +reaction('C5H9O2-4 <=> CH3CHO + C3H5-S', [1.073000e+22, -2.66, 29650.0]) + +# Reaction 2597 +reaction('BC5H10 <=> C4H72-2 + CH3', [1.217000e+23, -1.926, 101400.0]) + +# Reaction 2598 +reaction('BC5H10 <=> IC4H7 + CH3', [2.610000e+19, -1.017, 79020.0]) + +# Reaction 2599 +falloff_reaction('C4H71-3 + CH3 (+ M) <=> CC5H10 (+ M)', + kf=[1.000000e+14, -0.32, -262.3], + kf0=[3.910000e+60, -12.81, 6250.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.0)) + +# Reaction 2600 +reaction('CC5H10 + H <=> CC5H9-A + H2', [3.900000e+06, 2.4, 4471.0]) + +# Reaction 2601 +reaction('CC5H10 + OH <=> CC5H9-A + H2O', [1.400000e+08, 1.61, -35.0]) + +# Reaction 2602 +reaction('CC5H10 + HO2 <=> CC5H9-A + H2O2', [2.892000e+04, 2.6, 13910.0]) + +# Reaction 2603 +reaction('CC5H10 + CH3 <=> CC5H9-A + CH4', [4.530000e+00, 3.46, 5481.0]) + +# Reaction 2604 +reaction('CC5H10 + CH3O <=> CC5H9-A + CH3OH', [4.350000e+11, 0.0, 4571.0]) + +# Reaction 2605 +reaction('CC5H10 + CH3O2 <=> CC5H9-A + CH3O2H', [2.892000e+04, 2.6, 13910.0]) + +# Reaction 2606 +reaction('BC5H10 + H <=> AC5H9-C + H2', [3.460000e+05, 2.5, 2492.0]) + +# Reaction 2607 +reaction('BC5H10 + OH <=> AC5H9-C + H2O', [6.240000e+06, 2.0, -298.0]) + +# Reaction 2608 +reaction('BC5H10 + HO2 <=> AC5H9-C + H2O2', [1.928000e+04, 2.6, 13910.0]) + +# Reaction 2609 +reaction('BC5H10 + CH3 <=> AC5H9-C + CH4', [4.420000e+00, 3.5, 5675.0]) + +# Reaction 2610 +reaction('BC5H10 + CH3O <=> AC5H9-C + CH3OH', [1.800000e+02, 2.95, 11990.0]) + +# Reaction 2611 +reaction('BC5H10 + CH3O2 <=> AC5H9-C + CH3O2H', [1.928000e+04, 2.6, 13910.0]) + +# Reaction 2612 +reaction('BC5H10 + H <=> CC5H9-B + H2', [1.730000e+05, 2.5, 2492.0]) + +# Reaction 2613 +reaction('BC5H10 + OH <=> CC5H9-B + H2O', [3.120000e+06, 2.0, -298.0]) + +# Reaction 2614 +reaction('BC5H10 + HO2 <=> CC5H9-B + H2O2', [9.639000e+03, 2.6, 13910.0]) + +# Reaction 2615 +reaction('BC5H10 + CH3 <=> CC5H9-B + CH4', [2.210000e+00, 3.5, 5675.0]) + +# Reaction 2616 +reaction('BC5H10 + CH3O <=> CC5H9-B + CH3OH', [9.000000e+01, 2.95, 11990.0]) + +# Reaction 2617 +reaction('BC5H10 + CH3O2 <=> CC5H9-B + CH3O2H', [9.639000e+03, 2.6, 13910.0]) + +# Reaction 2618 +reaction('CC5H10 + H <=> CC5H9-B + H2', [2.650000e+06, 2.2, 0.0]) + +# Reaction 2619 +reaction('CC5H10 + OH <=> CC5H9-B + H2O', [6.140000e+02, 3.2, -3500.0]) + +# Reaction 2620 +reaction('CC5H10 + HO2 <=> CC5H9-B + H2O2', [1.810000e+03, 2.5, 7154.0]) + +# Reaction 2621 +reaction('CC5H10 + CH3 <=> CC5H9-B + CH4', [4.613000e+00, 3.1, 2330.0]) + +# Reaction 2622 +reaction('CC5H10 + CH3O <=> CC5H9-B + CH3OH', [1.000000e+01, 2.85, 5231.0]) + +# Reaction 2623 +reaction('CC5H10 + CH3O2 <=> CC5H9-B + CH3O2H', [1.810000e+03, 2.5, 7154.0]) + +# Reaction 2624 +reaction('BC5H10 + OH <=> IC3H7 + CH3CHO', [2.000000e+10, 0.0, 4000.0]) + +# Reaction 2625 +reaction('CC5H10 + OH <=> IC4H9 + CH2O', [2.000000e+10, 0.0, 4000.0]) + +# Reaction 2626 +reaction('CC5H9-B + HO2 <=> CC5H9O-B + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2627 +reaction('CC5H9-B + CH3O2 <=> CC5H9O-B + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2628 +reaction('CC5H9-B + C2H5O2 <=> CC5H9O-B + C2H5O', [9.640000e+12, 0.0, 0.0]) + +# Reaction 2629 +reaction('AC5H9-D <=> AC5H9-A2', [1.113000e+12, 0.0, 31700.0]) + +# Reaction 2630 +reaction('AC5H10 <=> C3H5-T + C2H5', [8.922000e+24, -2.409, 100500.0]) + +# Reaction 2631 +falloff_reaction('IC4H7 + CH3 (+ M) <=> AC5H10 (+ M)', + kf=[1.500000e+14, -0.32, -262.3], + kf0=[5.865000e+60, -12.81, 6250.0], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.0)) + +# Reaction 2632 +reaction('AC5H10 + H <=> AC5H9-A2 + H2', [1.730000e+05, 2.5, 2492.0]) + +# Reaction 2633 +reaction('AC5H10 + O <=> AC5H9-A2 + OH', [3.700000e+05, 2.56, -1130.0]) + +# Reaction 2634 +reaction('AC5H10 + OH <=> AC5H9-A2 + H2O', [3.120000e+06, 2.0, -298.0]) + +# Reaction 2635 +reaction('AC5H10 + HO2 <=> AC5H9-A2 + H2O2', [9.639000e+03, 2.6, 13910.0]) + +# Reaction 2636 +reaction('AC5H10 + CH3 <=> AC5H9-A2 + CH4', [2.210000e+00, 3.5, 5675.0]) + +# Reaction 2637 +reaction('AC5H10 + CH3O2 <=> AC5H9-A2 + CH3O2H', [9.639000e+03, 2.6, 13910.0]) + +# Reaction 2638 +reaction('AC5H10 + CH3O <=> AC5H9-A2 + CH3OH', [9.000000e+01, 2.95, 11990.0]) + +# Reaction 2639 +reaction('AC5H10 + H <=> AC5H9-C + H2', [3.376000e+05, 2.36, 207.0]) + +# Reaction 2640 +reaction('AC5H10 + OH <=> AC5H9-C + H2O', [2.764000e+04, 2.64, -1919.0]) + +# Reaction 2641 +reaction('AC5H10 + HO2 <=> AC5H9-C + H2O2', [4.820000e+03, 2.55, 10530.0]) + +# Reaction 2642 +reaction('AC5H10 + CH3 <=> AC5H9-C + CH4', [3.690000e+00, 3.31, 4002.0]) + +# Reaction 2643 +reaction('AC5H10 + CH3O2 <=> AC5H9-C + CH3O2H', [4.820000e+03, 2.55, 10530.0]) + +# Reaction 2644 +reaction('AC5H10 + CH3O <=> AC5H9-C + CH3OH', [4.000000e+01, 2.9, 8609.0]) + +# Reaction 2645 +reaction('AC5H10 + H <=> AC5H9-D + H2', [1.950000e+06, 2.4, 4471.0]) + +# Reaction 2646 +reaction('AC5H10 + OH <=> AC5H9-D + H2O', [7.010000e+07, 1.61, -35.0]) + +# Reaction 2647 +reaction('AC5H10 + CH3 <=> AC5H9-D + CH4', [2.270000e+00, 3.46, 5481.0]) + +# Reaction 2648 +reaction('AC5H10 + HO2 <=> AC5H9-D + H2O2', [1.450000e+04, 2.6, 13910.0]) + +# Reaction 2649 +reaction('AC5H10 + CH3O <=> AC5H9-D + CH3OH', [2.180000e+11, 0.0, 4571.0]) + +# Reaction 2650 +reaction('AC5H10 + CH3O2 <=> AC5H9-D + CH3O2H', [1.450000e+04, 2.6, 13910.0]) + +# Reaction 2651 +reaction('AC5H9-A2 <=> C3H4-A + C2H5', [1.983000e+20, -1.63, 59240.0]) + +# Reaction 2652 +reaction('B13DE2M + H <=> AC5H9-C', [4.000000e+13, 0.0, 1300.0]) + +# Reaction 2653 +reaction('C4H612 + CH3 <=> AC5H9-C', [1.760000e+04, 2.48, 6130.0]) + +# Reaction 2654 +reaction('B13DE2M + H <=> AC5H9-D', [2.500000e+11, 0.51, 2620.0]) + +# Reaction 2655 +reaction('AC5H9-D <=> C3H5-T + C2H4', [1.220000e+12, 0.64, 29370.0]) + +# Reaction 2656 +reaction('AC5H10 + OH <=> SC4H9 + CH2O', [2.000000e+10, 0.0, 4000.0]) + +# Reaction 2657 +reaction('AC5H10 + O <=> SC4H9 + HCO', [7.230000e+05, 2.34, -1050.0]) + +# Reaction 2658 +reaction('AC5H10 + O <=> IC3H7 + CH3CO', [7.230000e+05, 2.34, -1050.0]) + +# Reaction 2659 +reaction('AC5H10 + O <=> IC4H9 + HCO', [7.230000e+05, 2.34, -1050.0]) + +# Reaction 2660 +reaction('AC5H9-C + HO2 <=> AC5H9O-C + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2661 +reaction('AC5H9-C + CH3O2 <=> AC5H9O-C + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2662 +reaction('AC5H9-C + C2H5O2 <=> AC5H9O-C + C2H5O', [9.640000e+12, 0.0, 0.0]) + +# Reaction 2663 +reaction('CH3CHO + C3H5-T <=> AC5H9O-C', [9.450000e+02, 2.67, 6850.0]) + +# Reaction 2664 +reaction('AC5H9-C + HO2 <=> B2E2M1OJ + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2665 +reaction('AC5H9-C + CH3O2 <=> B2E2M1OJ + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2666 +reaction('CH2O + C4H72-2 <=> B2E2M1OJ', [8.800000e+03, 2.48, 6100.0]) + +# Reaction 2667 +reaction('C2H3 + C3H5-T <=> B13DE2M', [8.000000e+12, 0.0, 0.0]) + +# Reaction 2668 +reaction('H + B13DE2MJ <=> B13DE2M', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2669 +reaction('B13DE2M + H <=> B13DE2MJ + H2', [3.644000e+05, 2.455, 4361.2]) + +# Reaction 2670 +reaction('B13DE2M + O2 <=> B13DE2MJ + HO2', [5.960000e+19, -1.67, 46192.1]) + +# Reaction 2671 +reaction('B13DE2M + OH <=> B13DE2MJ + H2O', [4.460000e+06, 2.072, 1050.8]) + +# Reaction 2672 +reaction('B13DE2M + HO2 <=> B13DE2MJ + H2O2', [3.070000e-02, 4.403, 13547.2]) + +# Reaction 2673 +reaction('B13DE2M + CH3 <=> B13DE2MJ + CH4', [2.210000e+00, 3.5, 5675.0]) + +# Reaction 2674 +reaction('B13DE2M + CH3O2 <=> B13DE2MJ + CH3O2H', [7.680000e-02, 4.403, 13547.2]) + +# Reaction 2675 +reaction('C2H3 + C3H4-A <=> B13DE2MJ', [9.450000e+02, 2.67, 6850.0]) + +# Reaction 2676 +reaction('B13DE2M + H <=> CC5H9-B', [4.240000e+11, 0.51, 1230.0]) + +# Reaction 2677 +reaction('B13DE2M + H <=> CC5H9-A', [2.500000e+11, 0.51, 2620.0]) + +# Reaction 2678 +reaction('B12DE3M + H <=> CC5H9-B', [4.240000e+11, 0.51, 1230.0]) + +# Reaction 2679 +reaction('C2H3 + C3H6 <=> CC5H9-A', [9.450000e+02, 2.67, 6850.0]) + +# Reaction 2680 +reaction('C2H3 + CH3COCH3 <=> CC5H9O-B', [9.450000e+02, 2.67, 6850.0]) + +# Reaction 2681 +reaction('CC5H9-B + HO2 <=> B2E3M1OJ + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2682 +reaction('CC5H9-B + CH3O2 <=> B2E3M1OJ + CH3O', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2683 +reaction('CH2O + IC4H7-I1 <=> B2E3M1OJ', [8.800000e+03, 2.48, 6100.0]) + +# Reaction 2684 +reaction('TC4H8CHO <=> IC3H5CHO + CH3', [1.000000e+13, 0.0, 26290.0]) + +# Reaction 2685 +reaction('TC4H8CHO <=> IC4H8 + HCO', [8.520000e+12, 0.0, 20090.0]) + +# Reaction 2686 +reaction('TC4H8CHO + O2 <=> O2C4H8CHO', [2.000000e+12, 0.0, 0.0]) + +# Reaction 2687 +reaction('O2C4H8CHO <=> O2HC4H8CO', [2.160000e+11, 0.0, 15360.0]) + +# Reaction 2688 +reaction('IC4H8O2H-T + CO <=> O2HC4H8CO', [1.500000e+11, 0.0, 4809.0]) + +# Reaction 2689 +pdep_arrhenius('C6H101-5 <=> C3H5-A + C3H5-A', + [(1.0, 'atm'), 5.070000e+47, -9.7, 72680.0], + [(4.0, 'atm'), 4.220000e+39, -7.3, 69390.0], + [(10.0, 'atm'), 2.120000e+35, -6.0, 67620.0]) + +# Reaction 2690 +reaction('C6H101-5 + H <=> C6H9-A + H2', [6.752000e+05, 2.36, 207.0]) + +# Reaction 2691 +reaction('C6H101-5 + O2 <=> C6H9-A + HO2', [4.000000e+14, 0.0, 38890.0]) + +# Reaction 2692 +reaction('C6H101-5 + O <=> C6H9-A + OH', [1.320000e+06, 2.43, 1210.0]) + +# Reaction 2693 +reaction('C6H101-5 + OH <=> C6H9-A + H2O', [5.528000e+04, 2.64, -1919.0]) + +# Reaction 2694 +reaction('C6H101-5 + CH3 <=> C6H9-A + CH4', [7.380000e+00, 3.31, 4002.0]) + +# Reaction 2695 +reaction('C6H101-5 + H => C3H4-A + C3H5-A + H2', [1.000000e+12, 0.0, 0.0]) + +# Reaction 2696 +reaction('C6H101-5 + H <=> C3H5-A + C3H6', [1.000000e+13, 0.0, 0.0]) + +# Reaction 2697 +reaction('C6D2Y1 + O2 <=> C6D2Y1-1R + HO2', [1.200000e+05, 2.5, 37560.0]) + +# Reaction 2698 +reaction('C6D2Y1 + OH <=> C6D2Y1-1R + H2O', [2.000000e+06, 1.8, -1300.0]) + +# Reaction 2699 +reaction('C6D2Y1 + H <=> C6D2Y1-1R + H2', [4.140000e+09, 1.12, 2320.0]) + +# Reaction 2700 +reaction('C6D2Y1 + O <=> C6D2Y1-1R + OH', [5.940000e+12, 0.0, 1868.0]) + +# Reaction 2701 +reaction('C6D2Y1 + HO2 <=> C6D2Y1-1R + H2O2', [4.090000e+04, 2.5, 10200.0]) + +# Reaction 2702 +reaction('C6D2Y1 + CH3 <=> C6D2Y1-1R + CH4', [2.890000e-03, 4.62, 3210.0]) + +# Reaction 2703 +reaction('C6D2Y1 + CH3O <=> C6D2Y1-1R + CH3OH', [1.000000e+12, 0.0, 3300.0]) + +# Reaction 2704 +reaction('C6D2Y1 + CH3O2 <=> C6D2Y1-1R + CH3O2H', [4.090000e+04, 2.5, 10200.0]) + +# Reaction 2705 +reaction('C5D2Y1-1R => C2H5 + CO + C2H2', [1.000000e+11, 0.0, 9600.0]) + +# Reaction 2706 +reaction('C6D2Y1-1R => NC3H7 + CO + C2H2', [1.000000e+11, 0.0, 9600.0]) + +# Reaction 2707 +reaction('CH2O + CH2CHO <=> C3Y1-3OR', [1.230000e+11, 0.0, 7800.0]) + +# Reaction 2708 +reaction('CH3CHO + CH2CHO <=> C4Y1-3OR', [1.000000e+11, 0.0, 6000.0]) + +# Reaction 2709 +pdep_arrhenius('IC4H7 + IC4H7 <=> C3H4-A + AC5H10', + [(1.0, 'atm'), 4.100000e+40, -9.3, 12470.0], + [(4.0, 'atm'), 3.410000e+32, -6.8, 9180.0], + [(10.0, 'atm'), 1.260000e+28, -5.5, 7410.0]) + +# Reaction 2710 +pdep_arrhenius('IC4H7 + IC4H7 <=> H15DE25DM', + [(0.039, 'atm'), 3.270000e+64, -15.935, 20230.0], + [(0.078, 'atm'), 7.500000e+59, -14.49, 18600.0], + [(0.156, 'atm'), 1.140000e+55, -12.995, 16700.0]) + +# Reaction 2711 +reaction('H15DE25DM + H <=> H15DE25DM-S + H2', [1.420000e+06, 2.3151654, 2075.9558]) + +# Reaction 2712 +reaction('H15DE25DM + O2 <=> H15DE25DM-S + HO2', [4.000000e+14, 0.0, 38890.0]) + +# Reaction 2713 +reaction('H15DE25DM + O <=> H15DE25DM-S + OH', [1.592430e+11, 0.7, 13.0]) + +# Reaction 2714 +reaction('H15DE25DM + OH <=> H15DE25DM-S + H2O', [8.950000e+04, 2.6369657, -6.0]) + +# Reaction 2715 +reaction('H15DE25DM + HO2 <=> H15DE25DM-S + H2O2', [1.000000e+00, 3.8873669, 9386.3572]) + +# Reaction 2716 +reaction('H15DE25DM + CH3 <=> H15DE25DM-S + CH4', [1.000000e+00, 3.64902, 3374.052]) + +# Reaction 2717 +reaction('H15DE25DM + H <=> H15DE25DM-A + H2', [7.290000e+05, 2.455, 4361.2]) + +# Reaction 2718 +reaction('H15DE25DM + O2 <=> H15DE25DM-A + HO2', [1.860000e+09, 1.301, 40939.0]) + +# Reaction 2719 +reaction('H15DE25DM + O <=> H15DE25DM-A + OH', [1.050000e+12, 0.7, 5884.0]) + +# Reaction 2720 +reaction('H15DE25DM + OH <=> H15DE25DM-A + H2O', [2.530000e+05, 2.46, 729.44]) + +# Reaction 2721 +reaction('H15DE25DM + HO2 <=> H15DE25DM-A + H2O2', [2.920000e-01, 4.12, 12802.0]) + +# Reaction 2722 +reaction('H15DE25DM + CH3 <=> H15DE25DM-A + CH4', [4.420000e+00, 3.5, 5675.0]) + +# Reaction 2723 +reaction('C3H5-T + B13DE2M <=> H15DE25DM-S', [7.070000e+03, 2.48, 6130.0]) + +# Reaction 2724 +reaction('C3H4-A + AC5H9-D <=> H15DE25DM-A', [2.840000e+04, 2.5, 8847.5]) + +# Reaction 2725 +reaction('H15DE25DM-A + HO2 <=> H15DE25DM-AO + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2726 +reaction('H15DE25DM-S + HO2 <=> H15DE25DM-SO + OH', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 2727 +reaction('H15DE2M-T + CH2O <=> H15DE25DM-AO', [2.500000e+10, 0.0, 4786.58]) + +# Reaction 2728 +reaction('IC3H5CHO + IC4H7 <=> H15DE25DM-SO', [2.500000e+10, 0.0, 6329.74]) + +# Reaction 2729 +reaction('C3H5-T + IC4H7CHO <=> H15DE25DM-SO', [2.500000e+10, 0.0, 15526.42]) + +# Reaction 2730 +reaction('IC4H7 + C3H4-A <=> H15DE2M-T', [8.800000e+03, 2.48, 6130.0]) + +# Reaction 2731 +reaction('IC4H7CHO + OH => CH2CHO + C3H4-A + H2O', [5.064000e+07, 2.46, 729.44]) + +# Reaction 2732 +reaction('C4H71-3 + C4H71-3 <=> C8H141-5,3-4', [4.110000e+16, -1.26, 1560.62]) + +# Reaction 2733 +reaction('C8H141-5,3-4 + OH <=> C8H131-5,3-4,TA + H2O', [2.500000e+06, 2.0, -2629.06]) + +# Reaction 2734 +reaction('C8H141-5,3-4 + HO2 <=> C8H131-5,3-4,TA + H2O2', [3.200000e+04, 2.6, 10755.26]) + +# Reaction 2735 +reaction('C8H141-5,3-4 + H <=> C8H131-5,3-4,TA + H2', [5.000000e+04, 2.5, -2868.07]) + +# Reaction 2736 +reaction('C8H141-5,3-4 + O <=> C8H131-5,3-4,TA + OH', [6.300000e+10, 0.7, 1195.03]) + +# Reaction 2737 +reaction('C8H141-5,3-4 + CH3 <=> C8H131-5,3-4,TA + CH4', [1.600000e+12, 0.0, 5258.13]) + +# Reaction 2738 +reaction('C8H141-5,3-4 + O2 <=> C8H131-5,3-4,TA + HO2', [1.600000e+13, 0.0, 35420.0]) + +# Reaction 2739 +reaction('C6H101-3,3 + C2H3 <=> C8H131-5,3-4,TA', [4.400000e+04, 2.48, 6130.0]) + +# Reaction 2740 +reaction('C6H101-3,3 <=> C2H3 + C4H72-2', [2.500000e+15, 0.0, 99500.0]) + +# Reaction 2741 +reaction('C8H131-5,3-4,TA + HO2 <=> C8H131-5,3-4,TAO + OH', [1.640000e+04, 2.74, 1144.38]) + +# Reaction 2742 +reaction('C4H71-3 + C2H3COCH3 <=> C8H131-5,3-4,TAO', [2.500000e+10, 0.0, 10090.0]) + +# Reaction 2743 +reaction('C4H71-3 + C4H71-3 <=> C8H141-5,3', [4.110000e+16, -1.26, 1560.62]) + +# Reaction 2744 +reaction('C8H141-5,3 + OH <=> C8H131-5,3,TA + H2O', [1.300000e+06, 2.0, -2629.06]) + +# Reaction 2745 +reaction('C8H141-5,3 + HO2 <=> C8H131-5,3,TA + H2O2', [1.600000e+04, 2.6, 10755.26]) + +# Reaction 2746 +reaction('C8H141-5,3 + H <=> C8H131-5,3,TA + H2', [2.500000e+04, 2.5, -2868.07]) + +# Reaction 2747 +reaction('C8H141-5,3 + O <=> C8H131-5,3,TA + OH', [3.200000e+10, 0.7, 1195.03]) + +# Reaction 2748 +reaction('C8H141-5,3 + CH3 <=> C8H131-5,3,TA + CH4', [7.900000e+11, 0.0, 5258.13]) + +# Reaction 2749 +reaction('C8H141-5,3 + O2 <=> C8H131-5,3,TA + HO2', [8.000000e+12, 0.0, 35420.0]) + +# Reaction 2750 +reaction('C8H141-5,3 + OH <=> C8H131-5,3,SA + H2O', [3.200000e+06, 2.0, -1434.03]) + +# Reaction 2751 +reaction('C8H141-5,3 + HO2 <=> C8H131-5,3,SA + H2O2', [6.300000e+03, 2.6, 12428.3]) + +# Reaction 2752 +reaction('C8H141-5,3 + H <=> C8H131-5,3,SA + H2', [5.000000e+04, 2.5, -1673.04]) + +# Reaction 2753 +reaction('C8H141-5,3 + O <=> C8H131-5,3,SA + OH', [8.000000e+10, 0.7, 3107.07]) + +# Reaction 2754 +reaction('C8H141-5,3 + CH3 <=> C8H131-5,3,SA + CH4', [1.600000e+12, 0.0, 6931.17]) + +# Reaction 2755 +reaction('C8H141-5,3 + O2 <=> C8H131-5,3,SA + HO2', [2.000000e+13, 0.0, 37190.0]) + +# Reaction 2756 +reaction('C8H141-5,3 + OH <=> C8H131-5,3,PA + H2O', [3.000000e+06, 2.0, -239.01]) + +# Reaction 2757 +reaction('C8H141-5,3 + HO2 <=> C8H131-5,3,PA + H2O2', [9.500000e+03, 2.6, 13862.33]) + +# Reaction 2758 +reaction('C8H141-5,3 + H <=> C8H131-5,3,PA + H2', [1.900000e+05, 2.5, 2390.06]) + +# Reaction 2759 +reaction('C8H141-5,3 + O <=> C8H131-5,3,PA + OH', [6.300000e+10, 0.7, 5975.14]) + +# Reaction 2760 +reaction('C8H141-5,3 + CH3 <=> C8H131-5,3,PA + CH4', [1.500000e-01, 3.5, 5736.14]) + +# Reaction 2761 +reaction('C8H141-5,3 + O2 <=> C8H131-5,3,PA + HO2', [2.000000e+13, 0.0, 39390.0]) + +# Reaction 2762 +reaction('B13DE2M + C3H5-S <=> C8H131-5,3,TA', [4.400000e+04, 2.48, 6130.0]) + +# Reaction 2763 +reaction('C6H10D24 + C2H3 <=> C8H131-5,3,SA', [8.800000e+03, 2.48, 6130.0]) + +# Reaction 2764 +reaction('C4H6 + C4H71-3 <=> C8H131-5,3,PA', [1.300000e+03, 2.48, 8520.0]) + +# Reaction 2765 +reaction('C6H10D24 <=> C3H5-S + C3H5-S', [2.500000e+15, 0.0, 99500.0]) + +# Reaction 2766 +reaction('C8H131-5,3,TA + HO2 <=> C8H131-5,3,TAO + OH', [1.640000e+04, 2.74, 1144.38]) + +# Reaction 2767 +reaction('C8H131-5,3,SA + HO2 <=> C8H131-5,3,SAO + OH', [1.640000e+04, 2.74, 1144.38]) + +# Reaction 2768 +reaction('C8H131-5,3,PA + HO2 <=> C8H131-5,3,PAO + OH', [1.640000e+04, 2.74, 1144.38]) + +# Reaction 2769 +reaction('C4H71-3 + C2H3COCH3 <=> C8H131-5,3,TAO', [2.500000e+10, 0.0, 10090.0]) + +# Reaction 2770 +reaction('C4H71-3 + SC3H5CHO <=> C8H131-5,3,SAO', [3.330000e+10, 0.0, 6397.0]) + +# Reaction 2771 +reaction('C7H111-5,3,6P + CH2O <=> C8H131-5,3,PAO', [1.000000e+11, 0.0, 3496.0]) + +# Reaction 2772 +reaction('CC5H9-A + C2H2 <=> C7H111-5,3,6P', [1.320000e+04, 2.48, 6130.0]) + +# Reaction 2773 +reaction('C4H71-3 + C4H71-3 <=> C8H142-6', [4.110000e+16, -1.26, 1560.62]) + +# Reaction 2774 +reaction('C8H142-6 + OH <=> C8H132-6,SA + H2O', [6.300000e+06, 2.0, -1434.03]) + +# Reaction 2775 +reaction('C8H142-6 + HO2 <=> C8H132-6,SA + H2O2', [1.300000e+04, 2.6, 12428.3]) + +# Reaction 2776 +reaction('C8H142-6 + H <=> C8H132-6,SA + H2', [1.000000e+05, 2.5, -1673.04]) + +# Reaction 2777 +reaction('C8H142-6 + O <=> C8H132-6,SA + OH', [1.600000e+11, 0.7, 3107.07]) + +# Reaction 2778 +reaction('C8H142-6 + CH3 <=> C8H132-6,SA + CH4', [3.200000e+12, 0.0, 6931.17]) + +# Reaction 2779 +reaction('C8H142-6 + O2 <=> C8H132-6,SA + HO2', [4.000000e+13, 0.0, 37190.0]) + +# Reaction 2780 +reaction('C8H142-6 + OH <=> C8H132-6,PA + H2O', [6.000000e+06, 2.0, -239.01]) + +# Reaction 2781 +reaction('C8H142-6 + HO2 <=> C8H132-6,PA + H2O2', [1.900000e+04, 2.6, 13862.33]) + +# Reaction 2782 +reaction('C8H142-6 + H <=> C8H132-6,PA + H2', [3.800000e+05, 2.5, 2390.06]) + +# Reaction 2783 +reaction('C8H142-6 + O <=> C8H132-6,PA + OH', [1.300000e+11, 0.7, 5975.14]) + +# Reaction 2784 +reaction('C8H142-6 + CH3 <=> C8H132-6,PA + CH4', [3.000000e-01, 3.5, 5736.14]) + +# Reaction 2785 +reaction('C8H142-6 + O2 <=> C8H132-6,PA + HO2', [4.000000e+13, 0.0, 39390.0]) + +# Reaction 2786 +reaction('C5H81-3 + C3H5-S <=> C8H132-6,SA', [8.800000e+03, 2.48, 6130.0]) + +# Reaction 2787 +reaction('C4H6 + C4H71-3 <=> C8H132-6,PA', [1.300000e+03, 2.48, 8520.0]) + +# Reaction 2788 +reaction('C8H132-6,SA + HO2 <=> C8H132-6,SAO + OH', [1.640000e+04, 2.74, 1144.38]) + +# Reaction 2789 +reaction('C8H132-6,PA + HO2 <=> C8H132-6,PAO + OH', [1.640000e+04, 2.74, 1144.38]) + +# Reaction 2790 +reaction('C4H71-3 + SC3H5CHO <=> C8H132-6,SAO', [3.330000e+10, 0.0, 6397.0]) + +# Reaction 2791 +reaction('C7H111-5,1P + CH2O <=> C8H132-6,PAO', [1.000000e+11, 0.0, 3496.0]) + +# Reaction 2792 +reaction('C5H92-5 + C2H2 <=> C7H111-5,1P', [1.320000e+04, 2.48, 6130.0]) + +# Reaction 2793 +reaction('L-C6H4 + H <=> C-C6H4 + H', [1.400000e+54, -11.7, 34500.0]) + +# Reaction 2794 +reaction('C-C6H4 + H <=> C6H5', [2.400000e+60, -13.66, 29500.0]) + +# Reaction 2795 +reaction('L-C6H4 + H <=> C6H5', [1.700000e+78, -19.72, 31400.0]) + +# Reaction 2796 +reaction('C6H3 + H <=> L-C6H4', [3.400000e+43, -9.01, 12120.0]) + +# Reaction 2797 +reaction('L-C6H4 + H <=> C6H3 + H2', [1.330000e+06, 2.53, 9240.0]) + +# Reaction 2798 +reaction('L-C6H4 + OH <=> C6H3 + H2O', [3.100000e+06, 2.0, 430.0]) + +# Reaction 2799 +reaction('C6H2 + H <=> C6H3', [1.100000e+30, -4.92, 10800.0]) + +# Reaction 2800 +reaction('C6H3 + H <=> C6H2 + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 2801 +reaction('C6H3 + OH <=> C6H2 + H2O', [4.000000e+12, 0.0, 0.0]) + +# Reaction 2802 +reaction('C6H3 + H <=> C4H2 + C2H2', [2.800000e+23, -2.55, 10780.0]) + +# Reaction 2803 +falloff_reaction('C6H5 + H (+ M) <=> C6H6 (+ M)', + kf=[1.000000e+14, 0.0, 0.0], + kf0=[6.600000e+75, -16.3, 7000.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=1.0, T3=0.1, T1=584.9, T2=6113.0)) + +# Reaction 2804 +reaction('FULVENE <=> C6H6', [2.950000e+31, -4.97, 88470.0]) + +# Reaction 2805 +reaction('FULVENE <=> C6H5 + H', [8.511000e+24, -2.505, 113330.0]) + +# Reaction 2806 +reaction('C6H6 + H <=> C6H5 + H2', [2.500000e+14, 0.0, 16000.0]) + +# Reaction 2807 +reaction('C6H6 + O2 <=> C6H5 + HO2', [6.300000e+13, 0.0, 60000.0]) + +# Reaction 2808 +reaction('C6H6 + O <=> C6H5 + OH', [2.000000e+13, 0.0, 14700.0]) + +# Reaction 2809 +reaction('C6H6 + OH <=> C6H5 + H2O', [1.200000e+00, 4.1, -301.0]) + +# Reaction 2810 +reaction('C6H6 + HO2 <=> C6H5 + H2O2', [5.500000e+12, 0.0, 28900.0]) + +# Reaction 2811 +reaction('C6H6 + CH3 <=> C6H5 + CH4', [7.320000e+12, 0.0, 18920.0]) + +# Reaction 2812 +reaction('C6H5 + CH2O <=> C6H6 + HCO', [8.550000e+04, 2.19, 38.0]) + +# Reaction 2813 +reaction('C6H6 + H <=> FULVENE + H', [8.430000e+32, -4.95, 51244.0]) + +# Reaction 2814 +reaction('C6H5 + HCO <=> C6H6 + CO', [8.550000e+04, 2.19, 38.0]) + +# Reaction 2815 +reaction('C6H5 => H + C4H2 + C2H2', [4.300000e+12, 0.62, 77294.0]) + +# Reaction 2816 +reaction('C6H6 + O <=> C6H5O + H', [2.200000e+13, 0.0, 4530.0]) + +# Reaction 2817 +reaction('C6H6 + OH <=> C6H5OH + H', [1.320000e+02, 3.25, 5590.0]) + +# Reaction 2818 +pdep_arrhenius('C6H6 + O <=> C5H6 + CO', + [(0.1, 'atm'), 7.220000e+13, 0.12, 11776.9], + [(1.0, 'atm'), 6.020000e+15, -0.49, 14993.0], + [(10.0, 'atm'), 1.380000e+38, -6.71, 34631.4], + [(50.0, 'atm'), 1.570000e+31, -4.73, 33568.4], + [(500.0, 'atm'), 2.230000e+56, -11.69, 55598.2]) + +# Reaction 2819 +reaction('C6H5 + HO2 <=> C6H5O + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 2820 +reaction('C6H5 + O2 <=> C6H5O + O', [2.600000e+13, 0.0, 6120.0]) + +# Reaction 2821 +reaction('C6H5 + O2 <=> O-C6H4O2 + H', [3.000000e+13, 0.0, 8980.0]) + +# Reaction 2822 +reaction('C6H5 + O2 <=> C6H5OO', [1.860000e+13, -0.22, -711.0]) + +# Reaction 2823 +reaction('C6H5OO <=> C6H5O + O', [1.270000e+15, -0.246, 38536.0]) + +# Reaction 2824 +reaction('C6H5O + OH <=> C6H5OOH', [2.000000e+13, 0.0, 0.0]) + +# Reaction 2825 +falloff_reaction('C6H5O + H (+ M) <=> C6H5OH (+ M)', + kf=[1.000000e+14, 0.0, 0.0], + kf0=[1.000000e+94, -21.84, 13880.0], + falloff=Troe(A=0.043, T3=304.2, T1=60000.0, T2=5896.0)) + +# Reaction 2826 +reaction('C6H4OH + H <=> C6H5OH', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2827 +reaction('C6H5OH <=> C5H6 + CO', [4.310000e+15, -0.61, 74115.0]) + +# Reaction 2828 +reaction('C6H5OH + H <=> C6H5O + H2', [1.200000e+14, 0.0, 12400.0]) + +# Reaction 2829 +reaction('C6H5OH + O2 <=> C6H5O + HO2', [1.000000e+13, 0.0, 38800.0]) + +# Reaction 2830 +reaction('C6H5OH + O <=> C6H5O + OH', [1.300000e+13, 0.0, 2900.0]) + +# Reaction 2831 +reaction('C6H5OH + OH <=> C6H5O + H2O', [1.400000e+08, 1.4, -960.0]) + +# Reaction 2832 +reaction('C6H5OH + HO2 <=> C6H5O + H2O2', [1.000000e+12, 0.0, 10000.0]) + +# Reaction 2833 +reaction('C6H5OH + CH3 <=> C6H5O + CH4', [1.800000e+11, 0.0, 7700.0]) + +# Reaction 2834 +reaction('C6H5OH + C3H5-A <=> C6H5O + C3H6', [4.900000e+11, 0.0, 9400.0]) + +# Reaction 2835 +reaction('C6H5OH + C4H5-I <=> C6H5O + C4H6', [4.900000e+11, 0.0, 9400.0]) + +# Reaction 2836 +reaction('C6H5OH + C6H5 <=> C6H5O + C6H6', [4.900000e+12, 0.0, 4400.0]) + +# Reaction 2837 +reaction('C6H5OH + C6H5OO <=> C6H5O + C6H5OOH', [1.330000e+11, 0.0, 14000.0]) + +# Reaction 2838 +reaction('C6H5OH + H <=> C6H4OH + H2', [1.700000e+14, 0.0, 16000.0]) + +# Reaction 2839 +reaction('C6H5OH + O <=> C6H4OH + OH', [2.000000e+13, 0.0, 14700.0]) + +# Reaction 2840 +reaction('C6H5OH + OH <=> C6H4OH + H2O', [1.400000e+13, 0.0, 4600.0]) + +# Reaction 2841 +reaction('C6H5OH + HO2 <=> C6H4OH + H2O2', [4.000000e+11, 0.0, 28900.0]) + +# Reaction 2842 +reaction('C6H5OH + CH3 <=> C6H4OH + CH4', [2.000000e+12, 0.0, 15000.0]) + +# Reaction 2843 +reaction('C6H5O <=> CO + C5H5', [2.000000e+11, 0.0, 43900.0]) + +# Reaction 2844 +reaction('C6H5OH + O <=> OC6H4OH + H', [1.600000e+13, 0.0, 3400.0]) + +# Reaction 2845 +reaction('C6H5O + H <=> CO + C5H6', [1.000000e+13, 0.0, 0.0]) + +# Reaction 2846 +reaction('C6H5O + O <=> C5H5 + CO2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 2847 +reaction('C6H5O + O <=> OC6H4OH', [2.600000e+10, 0.47, 800.0]) + +# Reaction 2848 +reaction('C6H4OH + O2 <=> OC6H4OH + O', [2.100000e+13, 0.0, 6100.0]) + +# Reaction 2849 +reaction('OC6H4OH <=> C5H4OH + CO', [7.400000e+11, 0.0, 43800.0]) + +# Reaction 2850 +reaction('C6H5O + O <=> P-C6H4O2 + H', [4.250000e+13, 0.0, 0.0]) + +# Reaction 2851 +reaction('C6H5O + O <=> O-C6H4O2 + H', [8.500000e+13, 0.0, 0.0]) + +# Reaction 2852 +reaction('C6H5O + HO2 <=> O-OC6H5OJ + OH', [1.000000e+12, 0.0, 0.0]) + +# Reaction 2853 +reaction('P-C6H4O2 + H <=> P-OC6H5OJ', [4.000000e+12, 0.0, 9740.0]) + +# Reaction 2854 +reaction('O-C6H4O2 + H <=> O-OC6H5OJ', [4.000000e+12, 0.0, 6960.0]) + +# Reaction 2855 +reaction('O-C6H4O2 <=> C5H4O + CO', [1.000000e+12, 0.0, 40000.0]) + +# Reaction 2856 +reaction('P-C6H4O2 <=> C5H4O + CO', [3.700000e+11, 0.0, 59000.0]) + +# Reaction 2857 +reaction('P-C6H3O2 + H <=> P-C6H4O2', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2858 +reaction('P-C6H4O2 + H <=> P-C6H3O2 + H2', [2.000000e+12, 0.0, 8100.0]) + +# Reaction 2859 +reaction('P-C6H4O2 + O <=> P-C6H3O2 + OH', [1.400000e+13, 0.0, 14700.0]) + +# Reaction 2860 +reaction('P-C6H4O2 + OH <=> P-C6H3O2 + H2O', [1.000000e+06, 2.0, 4000.0]) + +# Reaction 2861 +reaction('P-C6H4O2 + H <=> C5H5O + CO', [2.500000e+13, 0.0, 4700.0]) + +# Reaction 2862 +reaction('P-C6H4O2 + O => 2 CO + C2H2 + CH2CO', [3.000000e+13, 0.0, 5000.0]) + +# Reaction 2863 +reaction('P-C6H3O2 + H <=> 2 C2H2 + 2 CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2864 +reaction('P-C6H3O2 + O => C2H2 + HCCO + 2 CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2865 +falloff_reaction('C5H5 + H (+ M) <=> C5H6 (+ M)', + kf=[2.600000e+14, 0.0, 0.0], + kf0=[4.400000e+80, -18.28, 12994.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.068, T3=400.7, T1=4136.0, T2=5502.0)) + +# Reaction 2866 +falloff_reaction('C5H6 (+ M) <=> C3H4-A + C2H2 (+ M)', + kf=[3.800000e+17, 0.0, 104000.0], + kf0=[1.000000e+98, -22.25, 126321.5], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.1441, T3=5.358, T1=3284.0, T2=6710000000.0)) + +# Reaction 2867 +reaction('C#CCVCCJ + H <=> C5H6', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2868 +reaction('C5H6 + H <=> C5H5 + H2', [7.200000e+13, 0.0, 3500.0]) + +# Reaction 2869 +reaction('C5H6 + O2 <=> C5H5 + HO2', [4.000000e+13, 0.0, 37150.0]) + +# Reaction 2870 +reaction('C5H6 + O <=> C5H5 + OH', [4.800000e+04, 2.71, 1100.0]) + +# Reaction 2871 +reaction('C5H6 + OH <=> C5H5 + H2O', [3.080000e+06, 2.0, 0.0]) + +# Reaction 2872 +reaction('C5H6 + HO2 <=> C5H5 + H2O2', [1.100000e+04, 2.6, 12900.0]) + +# Reaction 2873 +reaction('C5H6 + CH3 <=> C5H5 + CH4', [1.800000e-01, 4.0, 0.0]) + +# Reaction 2874 +reaction('C5H6 + HCO <=> C5H5 + CH2O', [1.080000e+08, 1.9, 16000.0]) + +# Reaction 2875 +reaction('C5H6 + C2H3 <=> C5H5 + C2H4', [1.200000e-01, 4.0, 0.0]) + +# Reaction 2876 +reaction('C5H6 + C3H5-A <=> C5H5 + C3H6', [5.500000e+10, 0.0, 5505.0]) + +# Reaction 2877 +reaction('C5H6 + C4H5-I <=> C5H5 + C4H6', [6.000000e+12, 0.0, 0.0]) + +# Reaction 2878 +reaction('C5H6 + C4H5-N <=> C5H5 + C4H6', [6.000000e+12, 0.0, 0.0]) + +# Reaction 2879 +reaction('C5H6 + C6H5 <=> C5H5 + C6H6', [1.000000e-01, 4.0, 0.0]) + +# Reaction 2880 +reaction('C5H6 + C6H5O <=> C5H5 + C6H5OH', [3.160000e+11, 0.0, 8000.0]) + +# Reaction 2881 +reaction('C5H6 + H <=> C2H2 + C3H5-A', [1.548000e+37, -6.18, 32890.0]) + +# Reaction 2882 +reaction('C5H6 + H <=> C5H7', [2.400000e+73, -17.85, 31500.0]) + +# Reaction 2883 +reaction('C5H6 + O <=> C5H5O + H', [8.900000e+12, -0.15, 590.0], + options='duplicate') + +# Reaction 2884 +reaction('C5H6 + O <=> C5H5O + H', [5.600000e+12, -0.06, 200.0], + options='duplicate') + +# Reaction 2885 +reaction('C5H6 + H <=> CVCCJCVC', [1.100000e+14, -0.16, 3100.0]) + +# Reaction 2886 +reaction('C5H6 + OH <=> CVCCJCVCOH', [1.100000e+13, -0.07, 870.0]) + +# Reaction 2887 +reaction('CVCCJCVCOH + O2 <=> HOCVCCVO + CH2CHO', [1.200000e+36, -7.25, 33600.0]) + +# Reaction 2888 +reaction('C5H7 <=> CVCCJCVC', [3.200000e+15, 0.0, 39500.0]) + +# Reaction 2889 +reaction('CVCCJCVC <=> CVCCVCCJ', [5.400000e+11, -0.7, 60.0]) + +# Reaction 2890 +reaction('CVCCJCVC + O2 <=> C2H3CHO + CH2CHO', [1.200000e+36, -7.25, 33600.0]) + +# Reaction 2891 +reaction('CVCCJCVC + O <=> C2H3CHO + C2H3', [2.000000e+14, 0.0, 0.0]) + +# Reaction 2892 +reaction('CVCCVCCJ + H <=> C4H5-N + CH3', [2.900000e+26, -2.18, 36770.0]) + +# Reaction 2893 +reaction('CVCCVCCJ + OH <=> CVCCVCCOH', [1.500000e+13, 0.0, 0.0]) + +# Reaction 2894 +reaction('CVCCVCCJ + O2 <=> CH2CHCHCHO + CH2O', [8.200000e+10, 0.18, 9140.0]) + +# Reaction 2895 +reaction('CVCCVCCOH + H <=> C4H6 + CH2OH', [2.500000e+34, -6.12, 16250.0]) + +# Reaction 2896 +reaction('C5H7 + O2 <=> OC5H7O', [8.900000e+24, -3.8, 20000.0]) + +# Reaction 2897 +reaction('OC5H7O + O2 <=> OC4H6O + HOCO', [6.300000e+05, -7.25, 33600.0]) + +# Reaction 2898 +reaction('OC4H6O + H <=> OC4H5O + H2', [2.300000e+10, 1.05, 3279.0]) + +# Reaction 2899 +reaction('OC4H6O + OH <=> OC4H5O + H2O', [3.500000e+09, 1.18, -447.0]) + +# Reaction 2900 +reaction('OC4H5O + O2 <=> O2CCHOOJ + C2H4', [1.600000e+45, -9.92, 20670.0]) + +# Reaction 2901 +reaction('O2CCHOOJ <=> HOCO + CO2', [3.000000e+13, 0.0, 4000.0]) + +# Reaction 2902 +reaction('C5H7 + H <=> C5H6 + H2', [3.600000e+12, 0.0, 0.0]) + +# Reaction 2903 +reaction('C5H7 + O <=> C5H6 + OH', [1.000000e+13, 0.0, 0.0]) + +# Reaction 2904 +reaction('C5H7 + OH <=> C5H6 + H2O', [2.400000e+13, 0.0, 0.0]) + +# Reaction 2905 +reaction('C5H6 + HO2 <=> C5H7 + O2', [1.300000e+15, -1.07, 9530.0]) + +# Reaction 2906 +reaction('HOCVCCVO + OH <=> HOCVCCJVO + H2O', [2.690000e+10, 0.76, -340.0]) + +# Reaction 2907 +reaction('HOCVCCVO + HO2 <=> HOCVCCJVO + H2O2', [1.000000e+12, 0.0, 11920.0]) + +# Reaction 2908 +reaction('HOCVCCVO + CH3 <=> HOCVCCJVO + CH4', [3.980000e+12, 0.0, 8700.0]) + +# Reaction 2909 +reaction('HOCVCCVO + O <=> HOCVCCJVO + OH', [7.180000e+12, 0.0, 1389.0]) + +# Reaction 2910 +reaction('HOCVCCVO + O2 <=> HOCVCCJVO + HO2', [2.000000e+13, 0.0, 40700.0]) + +# Reaction 2911 +reaction('HOCVCCVO + H <=> HOCVCCJVO + H2', [2.600000e+12, 0.0, 2600.0]) + +# Reaction 2912 +reaction('C2H2OH + CO <=> HOCVCCJVO', [1.510000e+11, 0.0, 4810.0]) + +# Reaction 2913 +reaction('C5H5 <=> C3H3 + C2H2', [1.980000e+68, -15.0, 124900.0]) + +# Reaction 2914 +reaction('C#CCVCCJ <=> C5H5', [8.000000e+13, 0.0, 34058.3]) + +# Reaction 2915 +reaction('C3H3 + C2H2 <=> C#CCVCCJ', [4.110000e+72, -18.2, 45400.0]) + +# Reaction 2916 +reaction('C#CCVCCJ + H <=> C5H6-L', [1.000000e+10, 0.0, 0.0]) + +# Reaction 2917 +reaction('C5H6-L + O <=> C#CCVCCJ + OH', [1.000000e+10, 0.0, 0.0]) + +# Reaction 2918 +reaction('C5H6-L + OH <=> C#CCVCCJ + H2O', [1.000000e+10, 0.0, 0.0]) + +# Reaction 2919 +reaction('C5H5 + HO2 <=> C5H5O + OH', [6.300000e+28, -4.69, 11650.0]) + +# Reaction 2920 +reaction('C5H5 + O2 <=> C4H4O + HCO', [6.000000e+17, -2.48, 10970.0]) + +# Reaction 2921 +reaction('C5H5 + O <=> C4H5-N + CO', [3.200000e+13, -0.17, 440.0]) + +# Reaction 2922 +reaction('C5H5 + O <=> C5H4O + H', [5.800000e+13, -0.02, 20.0]) + +# Reaction 2923 +reaction('C5H5 + OH <=> C5H5OH', [6.500000e+14, -0.85, -2730.0], + options='duplicate') + +# Reaction 2924 +reaction('C5H5 + OH <=> C5H5OH', [1.100000e+43, -8.76, 18730.0], + options='duplicate') + +# Reaction 2925 +reaction('C5H5 + OH <=> C5H5OH', [1.100000e+59, -13.08, 33450.0], + options='duplicate') + +# Reaction 2926 +reaction('C5H5 + OH <=> C5H4OH + H', [3.500000e+57, -12.18, 48350.0]) + +# Reaction 2927 +reaction('C5H5 + OH <=> C4H6 + CO', [4.000000e+14, 0.0, 4500.0]) + +# Reaction 2928 +reaction('C5H4OH + H <=> C5H5OH', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2929 +reaction('C5H5OH + H <=> C5H5O + H2', [4.000000e+13, 0.0, 6094.0]) + +# Reaction 2930 +reaction('C5H5OH + O <=> C5H5O + OH', [1.000000e+13, 0.0, 4683.0]) + +# Reaction 2931 +reaction('C5H5OH + OH <=> C5H5O + H2O', [1.000000e+13, 0.0, 1697.0]) + +# Reaction 2932 +reaction('C5H5OH + HO2 <=> C5H5O + H2O2', [1.000000e+13, 0.0, 15800.0]) + +# Reaction 2933 +reaction('C5H5OH + H <=> C5H4OH + H2', [3.200000e+12, 0.0, 0.0]) + +# Reaction 2934 +reaction('C5H5OH + O <=> C5H4OH + OH', [4.700000e+11, 0.0, 0.0]) + +# Reaction 2935 +reaction('C5H5OH + OH <=> C5H4OH + H2O', [5.500000e+12, 0.0, 1731.0]) + +# Reaction 2936 +reaction('C5H5OH + HO2 <=> C5H4OH + H2O2', [3.600000e+03, 2.55, 10531.0]) + +# Reaction 2937 +reaction('C5H5O <=> C5H4O + H', [2.900000e+32, -6.5, 21220.0]) + +# Reaction 2938 +reaction('C5H5O <=> C4H5-N + CO', [1.100000e+79, -19.62, 66250.0]) + +# Reaction 2939 +reaction('C5H5O <=> CJVCCVCCVO', [2.000000e+13, 0.0, 14338.0]) + +# Reaction 2940 +reaction('C5H5O + O2 <=> C5H4O + HO2', [6.000000e+10, 0.0, 1600.0]) + +# Reaction 2941 +reaction('CJVCCVCCVO <=> CVCCVCCJVO', [4.300000e+11, -1.05, 4118.0]) + +# Reaction 2942 +reaction('C4H5-N + CO <=> CVCCVCCJVO', [1.510000e+11, 0.0, 4810.0]) + +# Reaction 2943 +reaction('CJVCCVCCVO <=> C2H2 + CJVCCVO', [3.000000e+13, 0.0, 43710.0]) + +# Reaction 2944 +reaction('CJVCCVO <=> C2H3CO', [1.400000e+09, 0.98, 32100.0]) + +# Reaction 2945 +reaction('C2H2 + HCO <=> CJVCCVO', [7.770000e+06, 1.41, 7755.0]) + +# Reaction 2946 +reaction('C5H4OH + H <=> C5H4O + H2', [2.100000e+13, 0.0, 54000.0]) + +# Reaction 2947 +reaction('C5H4OH + O2 <=> C5H4O + HO2', [3.000000e+13, 0.0, 5000.0]) + +# Reaction 2948 +reaction('C5H4O => CO + C2H2 + C2H2', [5.700000e+32, -6.76, 68500.0], + options='duplicate') + +# Reaction 2949 +reaction('C5H4O => CO + C2H2 + C2H2', [6.200000e+41, -7.87, 98700.0], + options='duplicate') + +# Reaction 2950 +reaction('C5H3O + H <=> C5H4O', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2951 +reaction('C5H4O + H <=> C5H3O + H2', [2.000000e+12, 0.0, 8100.0]) + +# Reaction 2952 +reaction('C5H4O + O <=> C5H3O + OH', [1.400000e+13, 0.0, 1470.0]) + +# Reaction 2953 +reaction('C5H4O + OH <=> C5H3O + H2O', [1.100000e+08, 1.42, 1450.0]) + +# Reaction 2954 +reaction('C5H3O => C2H2 + CO + C2H', [2.000000e+13, 0.0, 51000.0]) + +# Reaction 2955 +reaction('C5H3O + O2 => CO2 + C2H2 + HCCO', [9.700000e+58, -13.47, 38180.0]) + +# Reaction 2956 +reaction('C5H4O + H <=> C4H5-N + CO', [2.100000e+61, -13.27, 40810.0]) + +# Reaction 2957 +reaction('C5H4O + O <=> C4H4 + CO2', [1.000000e+13, 0.0, 2000.0]) + +# Reaction 2958 +reaction('C4H4O + H <=> C3H5-A + CO', [6.600000e+13, -0.02, 2740.0], + options='duplicate') + +# Reaction 2959 +reaction('C4H4O + H <=> C3H5-A + CO', [5.900000e+06, 2.0, 1300.0], + options='duplicate') + +# Reaction 2960 +reaction('C4H4O + O <=> CH2CHO + HCCO', [3.000000e+08, 1.45, -860.0]) + +# Reaction 2961 +reaction('C4H4O + OH <=> C3H5-A + CO2', [3.000000e+12, 0.0, 0.0]) + +# Reaction 2962 +reaction('C4H4O + OH => C2H2 + HCCO + H2O', [2.020000e+13, 0.0, 5933.0]) + +# Reaction 2963 +reaction('C5H6 + C2H3 <=> C6H6 + CH3', [2.100000e+67, -16.08, 42460.0]) + +# Reaction 2964 +reaction('C5H5 + C5H6 => IND + CH3', [3.150000e+25, -3.935, 23108.0]) + +# Reaction 2965 +reaction('C5H5 + C5H6 => C6H6 + C4H5-N', [3.000000e+29, -4.515, 40873.0]) + +# Reaction 2966 +reaction('C5H5 + C5H5 => C10H9 + H', [5.240000e+14, -0.853, 3650.0]) + +# Reaction 2967 +reaction('C5H5 + C5H5 <=> C10H10', [8.000000e+12, 0.0, 3000.0]) + +# Reaction 2968 +pdep_arrhenius('C5H5 + C2H2 <=> C7H6 + H', + [(0.01, 'atm'), 7.070000e+01, 3.42, 28740.0], + [(0.1, 'atm'), 1.580000e-01, 4.18, 29670.0], + [(1.0, 'atm'), 6.960000e-05, 5.17, 30930.0], + [(10.0, 'atm'), 2.370000e-06, 5.6, 33540.0], + [(100.0, 'atm'), 1.150000e-44, 17.07, 22460.0]) + +# Reaction 2969 +pdep_arrhenius('C7H6 <=> C7H5 + H', + [(0.1, 'atm'), 1.020000e+116, -28.46, 157860.0], + [(1.0, 'atm'), 4.900000e+66, -14.64, 119550.0], + [(10.0, 'atm'), 1.170000e+27, -3.54, 89150.0]) + +# Reaction 2970 +reaction('C7H6 + H <=> C7H5 + H2', [1.900000e+08, 1.847, 4965.0]) + +# Reaction 2971 +reaction('C7H6 + OH <=> C7H5 + H2O', [1.200000e+05, 2.621, -515.0]) + +# Reaction 2972 +reaction('C7H6 + CH3 <=> C7H5 + CH4', [1.870000e+04, 2.724, 6008.0]) + +# Reaction 2973 +pdep_arrhenius('C7H5 <=> C4H2 + C3H3', + [(0.013, 'atm'), 8.710000e+92, -23.08, 117070.0], + [(0.13, 'atm'), 1.820000e+102, -25.22, 130330.0], + [(1.0, 'atm'), 8.510000e+82, -19.18, 125340.0], + [(10.0, 'atm'), 2.400000e+56, -11.65, 106750.0]) + +# Reaction 2974 +reaction('C4H3-N + C3H3 <=> C7H6', [1.000000e+13, 0.0, 0.0]) + +# Reaction 2975 +pdep_arrhenius('O-O2C6H4CH3 <=> OC6H4CH2 + OH', + [(0.01, 'atm'), 5.580000e+29, -6.6, 23570.0], + [(0.1, 'atm'), 3.910000e+38, -8.69, 32140.0], + [(1.0, 'atm'), 2.030000e+45, -10.17, 40220.0], + [(10.0, 'atm'), 2.140000e+44, -9.5, 43440.0], + [(100.0, 'atm'), 6.020000e+33, -6.25, 39470.0]) + +# Reaction 2976 +reaction('OC6H4CH2 <=> C6H6 + CO', [6.310000e+14, 0.0, 67160.0]) + +# Reaction 2977 +reaction('C5H5 + CH3 <=> C5H5CH3', [1.000000e+13, 0.0, 3000.0]) + +# Reaction 2978 +reaction('C5H5CH3 <=> C6H6 + H2', [2.500000e+13, 0.0, 60000.0]) + +# Reaction 2979 +reaction('C5H6 + CH3 <=> C5H5CH3 + H', [6.310000e+10, 0.0, 7492.0]) + +# Reaction 2980 +reaction('C5H5CH3 + OH => H2O + FULVENE + H', [1.630000e+08, 1.42, 1451.0]) + +# Reaction 2981 +reaction('C5H5CH3 + CH3 => CH4 + FULVENE + H', [2.500000e+11, 0.0, 5000.0]) + +# Reaction 2982 +reaction('C5H5CH3 + H => H2 + FULVENE + H', [1.200000e+14, 0.0, 8000.0]) + +# Reaction 2983 +reaction('C5H5CH3 + O2 => HO2 + FULVENE + H', [4.000000e+13, 0.0, 37150.0]) + +# Reaction 2984 +reaction('C5H5CH3 + HO2 => H2O2 + FULVENE + H', [1.100000e+04, 2.6, 12900.0]) + +# Reaction 2985 +reaction('C9H7 + H <=> IND', [1.000000e+14, 0.0, 0.0]) + +# Reaction 2986 +reaction('IND + O2 <=> C9H7 + HO2', [4.000000e+13, 0.0, 37150.0]) + +# Reaction 2987 +reaction('IND + HO2 <=> C9H7 + H2O2', [1.100000e+04, 2.6, 12900.0]) + +# Reaction 2988 +reaction('IND + OH <=> C9H7 + H2O', [3.080000e+06, 2.0, 0.0]) + +# Reaction 2989 +reaction('IND + H <=> C9H7 + H2', [1.700000e+05, 2.5, 2484.0]) + +# Reaction 2990 +reaction('IND + O <=> C9H7 + OH', [4.800000e+04, 2.71, 1100.0]) + +# Reaction 2991 +reaction('IND + C2H3 <=> C9H7 + C2H4', [1.200000e-01, 4.0, 0.0]) + +# Reaction 2992 +reaction('IND + C6H5O <=> C9H7 + C6H5OH', [3.160000e+11, 0.0, 8000.0]) + +# Reaction 2993 +reaction('IND + CH3 <=> C9H7 + CH4', [1.800000e-01, 4.0, 0.0]) + +# Reaction 2994 +reaction('IND + C6H5 <=> C9H7 + C6H6', [1.000000e-01, 4.0, 0.0]) + +# Reaction 2995 +reaction('C9H7 + O <=> C9H6O + H', [2.800000e+13, 0.0, 0.0]) + +# Reaction 2996 +reaction('C9H7 + O2 <=> C9H6O + OH', [1.740000e+07, 1.3, 17667.3]) + +# Reaction 2997 +reaction('C9H7 + HO2 => C9H6O + H + OH', [1.240000e+13, 0.0, 0.0]) + +# Reaction 2998 +reaction('C9H7 + OH => C9H6O + H2', [4.080000e+12, 0.0, 0.0]) + +# Reaction 2999 +reaction('C9H6O => C-C6H4 + C2H2 + CO', [3.370000e+44, -8.0, 108675.91]) + +# Reaction 3000 +reaction('IND + H <=> C3H3 + C6H6', [1.000000e+13, 0.0, 0.0]) + +# Reaction 3001 +reaction('IND + H => C6H5 + 0.5 C3H4-A + 0.5 C3H4-P', [2.500000e+12, 0.0, 3000.0]) + +# Reaction 3002 +reaction('IND + OH => C6H5 + C2H4 + CO', [6.000000e+12, 0.0, 0.0]) + +# Reaction 3003 +reaction('C10H9 + H <=> C10H10', [1.000000e+14, 0.0, 0.0]) + +# Reaction 3004 +reaction('C10H10 + O2 <=> C10H9 + HO2', [4.000000e+13, 0.0, 37150.0]) + +# Reaction 3005 +reaction('C10H10 + HO2 <=> C10H9 + H2O2', [1.100000e+04, 2.6, 12900.0]) + +# Reaction 3006 +reaction('C10H10 + OH <=> C10H9 + H2O', [3.080000e+06, 2.0, 0.0]) + +# Reaction 3007 +reaction('C10H10 + H <=> C10H9 + H2', [1.700000e+05, 2.5, 2484.0]) + +# Reaction 3008 +reaction('C10H10 + O <=> C10H9 + OH', [4.800000e+04, 2.71, 1100.0]) + +# Reaction 3009 +reaction('C10H10 + C2H3 <=> C10H9 + C2H4', [1.200000e-01, 4.0, 0.0]) + +# Reaction 3010 +reaction('C10H10 + C6H5O <=> C10H9 + C6H5OH', [3.160000e+11, 0.0, 8000.0]) + +# Reaction 3011 +reaction('C10H10 + CH3 <=> C10H9 + CH4', [1.800000e-01, 4.0, 0.0]) + +# Reaction 3012 +reaction('C10H10 + C6H5 <=> C10H9 + C6H6', [1.000000e-01, 4.0, 0.0]) + +# Reaction 3013 +reaction('C10H10 + C5H5 <=> C10H9 + C5H6', [1.100000e+11, 0.0, 5505.0]) + +# Reaction 3014 +reaction('C10H10 + C4H5-N <=> C10H9 + C4H6', [1.000000e-01, 4.0, 0.0]) + +# Reaction 3015 +reaction('C10H9 <=> NAPH + H', [3.000000e+13, 0.0, 39000.0]) + +# Reaction 3016 +reaction('C10H10 + H <=> C4H5-N + C6H6', [1.000000e+13, 0.0, 0.0]) + +# Reaction 3017 +reaction('C10H10 + OH <=> CH2CHCHCHO + C6H6', [1.000000e+14, 0.0, 0.0]) + +# Reaction 3018 +reaction('NAPH <=> NAPH- + H', [8.600000e+60, -12.48, 148076.0]) + +# Reaction 3019 +reaction('NAPH <=> NAPHV + H', [8.600000e+60, -12.48, 148076.0]) + +# Reaction 3020 +reaction('NAPH + H <=> NAPH- + H2', [2.650000e+08, 1.87, 17096.08]) + +# Reaction 3021 +reaction('NAPH + OH <=> NAPH- + H2O', [9.630000e+02, 3.02, 4373.8]) + +# Reaction 3022 +reaction('NAPH + C2H3 <=> NAPH- + C2H4', [4.080000e-01, 4.02, 8803.0]) + +# Reaction 3023 +reaction('NAPH + H <=> NAPHV + H2', [2.650000e+08, 1.87, 17096.08]) + +# Reaction 3024 +reaction('NAPH + OH <=> NAPHV + H2O', [9.630000e+02, 3.02, 4373.8]) + +# Reaction 3025 +reaction('NAPH + C2H3 <=> NAPHV + C2H4', [4.080000e-01, 4.02, 8803.0]) + +# Reaction 3026 +reaction('NAPHV + O2 <=> NAPHO + O', [8.570000e+20, -2.27, 7189.29]) + +# Reaction 3027 +reaction('NAPH- + O2 <=> NAPHO + O', [8.570000e+20, -2.27, 7189.29]) + +# Reaction 3028 +reaction('NAPHV + O <=> NAPHO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 3029 +reaction('NAPH- + O <=> NAPHO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 3030 +reaction('NAPH- + OH <=> NAPHO + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 3031 +reaction('NAPHV + OH <=> NAPHO + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 3032 +reaction('NAPHO <=> C9H7 + CO', [2.900000e+10, 0.0, 36424.47]) + +# Reaction 3033 +reaction('NAPHO + O => C9H6O + CO + H', [1.680000e+14, 0.0, 0.0]) + +# Reaction 3034 +reaction('NAPHO + O2 => C9H6O + CO + OH', [6.510000e+07, 1.3, 17667.3]) + +# Reaction 3035 +reaction('NAPH + C3H3 => FLUORENE + H', [3.000000e+12, 0.0, 23000.0]) + +# Reaction 3036 +reaction('NAPH + C5H5 => C14H10 + CH3', [3.000000e+12, 0.0, 23000.0]) + +# Reaction 3037 +reaction('NAPH + C6H5 => C16H10 + H + H2', [3.000000e+12, 0.0, 10000.0]) diff --git a/Development/Random Testing/mech test/MFuller.cti b/Development/Random Testing/mech test/MFuller.cti new file mode 100644 index 0000000..34e6625 --- /dev/null +++ b/Development/Random Testing/mech test/MFuller.cti @@ -0,0 +1,538 @@ +""" +Thermo data from BURCAT 8 AUG 2018 +""" + +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +ideal_gas(name='gas', + elements="C H O N Ar Kr He", + species="""Ar He Kr N2 H2 + H CH3 CH2O C2H2 C2H3 + C2H4 C2H5 C2H6 C3H6 nC3H7 + iC3H7 C3H8 C3H6O CH3COCH3 nC3H7O + iC3H7O nC3H7ONO iC3H7ONO nC3H7NO3 iC3H7NO3 + C4H6 nC4H10 iC4H10 nC4H9O iC4H9O + nC4H9ONO iC4H9ONO C5H6O cC6H10 C6H14 + NO NO2""", + reactions='all', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name='Ar', + atoms='Ar:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.37967491E+00]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.37967491E+00])), + note='REFELEMENTg5/97') + +species(name='He', + atoms='He:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01])), + note='REFELEMENTg5/97') + +species(name='Kr', + atoms='Kr:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 5.49095651E+00]), + NASA([1000.00, 6000.00], + [ 2.50001436E+00, -2.78190281E-08, 1.74071629E-11, + -4.31400304E-15, 3.66743374E-19, -7.45380247E+02, + 5.49087778E+00])), + note='REFELEMENTg8/97') + +species(name='N2', + atoms='N:2', + thermo=(NASA([200.00, 1000.00], + [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07, + 2.43530612E-09, -1.40881235E-12, -1.04697628E+03, + 2.96747038E+00]), + NASA([1000.00, 6000.00], + [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07, + 7.86010195E-11, -4.60755204E-15, -9.23948688E+02, + 5.87188762E+00])), + note='REFELEMENTG8/02') + +species(name='H2', + atoms='H:2', + thermo=(NASA([200.00, 1000.00], + [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, + 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, + 6.83010238E-01]), + NASA([1000.00, 6000.00], + [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07, + 1.54100414E-11, -6.88804800E-16, -8.13065581E+02, + -1.02432865E+00])), + note='REFELEMENTtpis78') + +species(name='H', + atoms='H:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, + -4.46682850E-01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, + -4.46682850E-01])), + note='L6/94') + +species(name='CH3', + atoms='C:1 H:3', + thermo=(NASA([200.00, 1000.00], + [ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06, + -6.61810030E-09, 2.46570740E-12, 1.64227160E+04, + 1.67353540E+00]), + NASA([1000.00, 6000.00], + [ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06, + 3.07297900E-10, -1.79174160E-14, 1.65095130E+04, + 4.72247990E+00])), + note='METHYLRADICALIU0702') + +species(name='CH2O', + atoms='H:2 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.79372312E+00, -9.90833322E-03, 3.73219990E-05, + -3.79285237E-08, 1.31772641E-11, -1.43791953E+04, + 6.02798058E-01]), + NASA([1000.00, 6000.00], + [ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06, + 3.65975660E-10, -2.20149458E-14, -1.45486831E+04, + 6.04207898E+00])), + note='FormaldehydeT5/11') + +species(name='C2H2', + atoms='C:2 H:2', + thermo=(NASA([200.00, 1000.00], + [ 8.08679682E-01, 2.33615762E-02, -3.55172234E-05, + 2.80152958E-08, -8.50075165E-12, 2.64289808E+04, + 1.39396761E+01]), + NASA([1000.00, 6000.00], + [ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06, + 2.46974544E-10, -1.38605959E-14, 2.57594042E+04, + -3.99838194E+00])), + note='acetyleneg1/91') + +species(name='C2H3', + atoms='C:2 H:3', + thermo=(NASA([200.00, 1000.00], + [ 3.36377642E+00, 2.65765722E-04, 2.79620704E-05, + -3.72986942E-08, 1.51590176E-11, 3.44749589E+04, + 7.91510092E+00]), + NASA([1000.00, 6000.00], + [ 4.15026763E+00, 7.54021341E-03, -2.62997847E-06, + 4.15974048E-10, -2.45407509E-14, 3.38566380E+04, + 1.72812235E+00])), + note='VinylRadiATcT/A') + +species(name='C2H4', + atoms='C:2 H:4', + thermo=(NASA([200.00, 1000.00], + [ 3.95920063E+00, -7.57051373E-03, 5.70989993E-05, + -6.91588352E-08, 2.69884190E-11, 5.08977598E+03, + 4.09730213E+00]), + NASA([1000.00, 6000.00], + [ 3.99182724E+00, 1.04833908E-02, -3.71721342E-06, + 5.94628366E-10, -3.53630386E-14, 4.26865851E+03, + -2.69081762E-01])), + note='g1/00') + +species(name='C2H5', + atoms='C:2 H:5', + thermo=(NASA([200.00, 1000.00], + [ 4.24185905E+00, -3.56905235E-03, 4.82667202E-05, + -5.85401009E-08, 2.25804514E-11, 1.29690344E+04, + 4.44703782E+00]), + NASA([1000.00, 6000.00], + [ 4.32195633E+00, 1.23930542E-02, -4.39680960E-06, + 7.03519917E-10, -4.18435239E-14, 1.21759475E+04, + 1.71103809E-01])), + note='ethylradicIU1/07') + +species(name='C2H6', + atoms='C:2 H:6', + thermo=(NASA([200.00, 1000.00], + [ 4.29142572E+00, -5.50154901E-03, 5.99438458E-05, + -7.08466469E-08, 2.68685836E-11, -1.15222056E+04, + 2.66678994E+00]), + NASA([1000.00, 6000.00], + [ 4.04666411E+00, 1.53538802E-02, -5.47039485E-06, + 8.77826544E-10, -5.23167531E-14, -1.24473499E+04, + -9.68698313E-01])), + note='g8/88') + +species(name='C3H6', + atoms='C:3 H:6', + thermo=(NASA([200.00, 1000.00], + [ 3.83464468E+00, 3.29078952E-03, 5.05228001E-05, + -6.66251176E-08, 2.63707473E-11, 7.88717123E+02, + 7.53408013E+00]), + NASA([1000.00, 6000.00], + [ 6.03870234E+00, 1.62963931E-02, -5.82130800E-06, + 9.35936829E-10, -5.58603143E-14, -7.41715057E+02, + -8.43825992E+00])), + note='propyleneg2/00') + +species(name='nC3H7', + atoms='C:3 H:7', + thermo=(NASA([200.00, 1000.00], + [ 4.08211458E+00, 5.23240341E-03, 5.13554466E-05, + -6.99343598E-08, 2.81819493E-11, 1.04074558E+04, + 8.39534919E+00]), + NASA([1000.00, 6000.00], + [ 6.49636579E+00, 1.77337992E-02, -6.24898046E-06, + 9.95389495E-10, -5.90199770E-14, 8.85973885E+03, + -8.56389710E+00])), + note='n-propylA5/05') + +species(name='iC3H7', + atoms='C:3 H:7', + thermo=(NASA([200.00, 1000.00], + [ 5.47421257E+00, -8.42536682E-03, 8.04607759E-05, + -9.49287824E-08, 3.59830971E-11, 9.04939013E+03, + 3.40542323E+00]), + NASA([1000.00, 6000.00], + [ 5.30597255E+00, 1.89854588E-02, -6.74315384E-06, + 1.07993730E-09, -6.42785036E-14, 7.78748910E+03, + -2.23233935E+00])), + note='i-propylA5/05') + +species(name='C3H8', + atoms='C:3 H:8', + thermo=(NASA([200.00, 1000.00], + [ 4.21093013E+00, 1.70886504E-03, 7.06530164E-05, + -9.20060565E-08, 3.64618453E-11, -1.43810883E+04, + 5.61004451E+00]), + NASA([1000.00, 6000.00], + [ 6.66919760E+00, 2.06108751E-02, -7.36512349E-06, + 1.18434262E-09, -7.06914630E-14, -1.62754066E+04, + -1.31943379E+01])), + note='g2/00') + +species(name='C3H6O', + atoms='C:3 H:6 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.24529681E+00, 6.68296706E-03, 4.93337933E-05, + -6.71986124E-08, 2.67262347E-11, -2.41473007E+04, + 6.90738560E+00]), + NASA([1000.00, 6000.00], + [ 7.44085690E+00, 1.77301764E-02, -6.34081568E-06, + 1.02040803E-09, -6.09461714E-14, -2.60055814E+04, + -1.44195446E+01])), + note='PropionaldT05/10') + +species(name='CH3COCH3', + atoms='C:3 H:6 O:1', + thermo=(NASA([200.00, 1000.00], + [ 5.55638920E+00, -2.83863547E-03, 7.05722951E-05, + -8.78130984E-08, 3.40290951E-11, -2.78325393E+04, + 2.31960221E+00]), + NASA([1000.00, 6000.00], + [ 7.29796974E+00, 1.75656913E-02, -6.31678065E-06, + 1.02025553E-09, -6.10903592E-14, -2.95368927E+04, + -1.27591704E+01])), + note='AcetoneATcTA') + +species(name='nC3H7O', + atoms='C:3 H:7 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.21934640E+00, 7.38556641E-03, 6.02825529E-05, + -8.38680247E-08, 3.39623435E-11, -6.23491852E+03, + 8.08139850E+00]), + NASA([1000.00, 6000.00], + [ 8.38041157E+00, 1.95206120E-02, -6.97374143E-06, + 1.12144919E-09, -6.69467831E-14, -8.48625211E+03, + -1.89916219E+01])), + note='PropoxyradT07/10') + +species(name='iC3H7O', + atoms='C:3 H:7 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.58381906E+00, 9.98483519E-03, 6.04218846E-05, + -8.75798110E-08, 3.58644103E-11, -7.61659748E+03, + 9.48819708E+00]), + NASA([1000.00, 6000.00], + [ 9.75648312E+00, 1.80073414E-02, -6.47125189E-06, + 1.04515875E-09, -6.25932151E-14, -1.04736442E+04, + -2.82868993E+01])), + note='iso-propoxT12/15') + +species(name='nC3H7ONO', + atoms='H:7 C:3 O:2 N:1', + thermo=(NASA([100.00, 996.58], + [ 1.81324917E+00, 5.24743766E-02, -4.41896993E-05, + 2.21131795E-08, -4.99902209E-12, -1.66762479E+04, + 1.94108946E+01]), + NASA([996.58, 5000.00], + [ 6.53155500E+00, 3.35364530E-02, -1.56854310E-05, + 3.04518934E-09, -2.15682561E-13, -1.76166851E+04, + -3.33605617E+00]))) + +species(name='iC3H7ONO', + atoms='H:7 C:3 O:2 N:1', + thermo=(NASA([100.00, 1334.78], + [ 1.71413451E+00, 5.16432497E-02, -3.87555387E-05, + 1.53804917E-08, -2.59390008E-12, -1.81910601E+04, + 1.87121326E+01]), + NASA([1334.78, 5000.00], + [ 9.40821031E+00, 2.85860081E-02, -1.28442206E-05, + 2.43885674E-09, -1.69970207E-13, -2.02450370E+04, + -2.06291163E+01]))) + +species(name='nC3H7NO3', + atoms='C:3 H:7 N:1 O:3', + thermo=(NASA([200.00, 1000.00], + [ 4.69954084E+00, 1.74527499E-02, 6.53066388E-05, + -9.90514748E-08, 4.08918201E-11, -2.46082552E+04, + 1.10308152E+01]), + NASA([1000.00, 6000.00], + [ 1.33160310E+01, 2.33549847E-02, -8.72301675E-06, + 1.43850757E-09, -8.72316125E-14, -2.84259961E+04, + -4.06290950E+01])), + note='PropylNiT03/10') + +species(name='iC3H7NO3', + atoms='C:3 H:7 N:1 O:3', + thermo=(NASA([200.00, 1000.00], + [ 3.78641559E+00, 3.48555531E-02, 1.65104819E-05, + -4.82506924E-08, 2.23728614E-11, -2.68599035E+04, + 1.05974065E+01]), + NASA([1000.00, 6000.00], + [ 1.43032214E+01, 2.16233097E-02, -7.84873295E-06, + 1.27323650E-09, -7.64151528E-14, -3.05319763E+04, + -4.75339207E+01])), + note='IPNT06/13') + +species(name='C4H6', + atoms='C:4 H:6', + thermo=(NASA([200.00, 1000.00], + [ 4.10599669E+00, 5.05575563E-03, 5.83885454E-05, + -8.05950198E-08, 3.27447711E-11, 1.15092468E+04, + 8.42978067E+00]), + NASA([1000.00, 6000.00], + [ 7.62637466E+00, 1.72523403E-02, -6.09184911E-06, + 9.70800102E-10, -5.76169721E-14, 9.55306395E+03, + -1.48325259E+01])), + note='1.3-butadiT05/04') + +species(name='nC4H10', + atoms='C:4 H:10', + thermo=(NASA([200.00, 1000.00], + [ 6.14474013E+00, 1.64500242E-04, 9.67848789E-05, + -1.25486208E-07, 4.97846257E-11, -1.75989467E+04, + -1.08058878E+00]), + NASA([1000.00, 6000.00], + [ 9.44547835E+00, 2.57856620E-02, -9.23613194E-06, + 1.48631762E-09, -8.87891206E-14, -2.01383773E+04, + -2.63477585E+01])), + note='n-butaneg12/00') + +species(name='iC4H10', + atoms='C:4 H:10', + thermo=(NASA([200.00, 1000.00], + [ 4.45479140E+00, 8.26058864E-03, 8.29886433E-05, + -1.14647616E-07, 4.64569994E-11, -1.84593929E+04, + 4.92740653E+00]), + NASA([1000.00, 6000.00], + [ 9.76991697E+00, 2.54997141E-02, -9.14142587E-06, + 1.47328201E-09, -8.80799697E-14, -2.14052667E+04, + -3.00329670E+01])), + note='isobutaneg8/00') + +species(name='nC4H9O', + atoms='C:4 H:9 O:1', + thermo=(NASA([200.00, 1000.00], + [ 5.61811041E+00, 2.13096414E-03, 1.02735847E-04, + -1.34293799E-07, 5.26670215E-11, -9.21420279E+03, + 5.86104936E+00]), + NASA([1000.00, 6000.00], + [ 1.21282441E+01, 2.43644908E-02, -9.02471630E-06, + 1.47949540E-09, -8.93697147E-14, -1.29796240E+04, + -3.75312729E+01])), + note='N-ButoxyRT09/08') + +species(name='iC4H9O', + atoms='C:4 H:9 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.80297372E+00, 1.56874209E-02, 6.81105412E-05, + -9.83346774E-08, 3.95261902E-11, -1.00832243E+04, + 9.78963305E+00]), + NASA([1000.00, 6000.00], + [ 1.16309708E+01, 2.47981574E-02, -9.01550536E-06, + 1.46714720E-09, -8.83214518E-14, -1.37854612E+04, + -3.81956151E+01])), + note='i-butoxyrA08/04') + +species(name='nC4H9ONO', + atoms='H:9 C:4 O:2 N:1', + thermo=(NASA([100.00, 1008.87], + [ 1.19862126E+00, 6.68697575E-02, -5.66414896E-05, + 2.83457482E-08, -6.35772379E-12, -1.95149514E+04, + 2.38635708E+01]), + NASA([1008.87, 5000.00], + [ 7.50910529E+00, 4.18496133E-02, -1.94410378E-05, + 3.76335843E-09, -2.66125527E-13, -2.07882362E+04, + -6.63655986E+00]))) + +species(name='iC4H9ONO', + atoms='H:9 C:4 O:2 N:1', + thermo=(NASA([100.00, 1247.11], + [ 1.17675513E+00, 6.49583810E-02, -4.94831683E-05, + 2.05721900E-08, -3.69997280E-12, -2.05998452E+04, + 2.29530011E+01]), + NASA([1247.11, 5000.00], + [ 9.57770607E+00, 3.80127755E-02, -1.70731921E-05, + 3.24664274E-09, -2.26799319E-13, -2.26952066E+04, + -1.94318209E+01]))) + +species(name='C5H6O', + atoms='C:5 H:6 O:1', + thermo=(NASA([200.00, 1000.00], + [ 1.74116718E+00, 2.11853541E-02, 5.53311310E-05, + -9.43548096E-08, 4.11290324E-11, -1.12017632E+04, + 1.85781008E+01]), + NASA([1000.00, 6000.00], + [ 1.14238230E+01, 1.95554019E-02, -7.01016522E-06, + 1.13044777E-09, -6.76322845E-14, -1.49209922E+04, + -3.70359684E+01])), + note='2-MeFuranT3/12') + +species(name='cC6H10', + atoms='C:6 H:10', + thermo=(NASA([200.00, 1000.00], + [ 2.36636823E+00, 1.06805227E-02, 1.18223934E-04, + -1.65681286E-07, 6.76137946E-11, -2.48250573E+03, + 1.67688051E+01]), + NASA([1000.00, 6000.00], + [ 1.17732584E+01, 3.09483545E-02, -1.12347470E-05, + 1.82632297E-09, -1.09855802E-13, -7.20259047E+03, + -4.26551390E+01])), + note='g1/93') + +species(name='C6H14', + atoms='C:6 H:14', + thermo=(NASA([200.00, 1000.00], + [ 5.98759718E+00, 2.61324277E-02, 5.94131286E-05, + -8.78415279E-08, 3.48876704E-11, -2.44752605E+04, + 1.08178238E+00]), + NASA([1000.00, 6000.00], + [ 1.21074318E+01, 3.79781055E-02, -1.35513801E-05, + 2.17470277E-09, -1.29564043E-13, -2.76970419E+04, + -3.78070624E+01])), + note='2.3-DiMethT7/10') + +species(name='NO', + atoms='N:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.21859896E+00, -4.63988124E-03, 1.10443049E-05, + -9.34055507E-09, 2.80554874E-12, 9.84509964E+03, + 2.28061001E+00]), + NASA([1000.00, 6000.00], + [ 3.26071234E+00, 1.19101135E-03, -4.29122646E-07, + 6.94481463E-11, -4.03295681E-15, 9.92143132E+03, + 6.36900518E+00])), + note='RUS89') + +species(name='NO2', + atoms='N:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 3.94403120E+00, -1.58542900E-03, 1.66578120E-05, + -2.04754260E-08, 7.83505640E-12, 2.89661800E+03, + 6.31199190E+00]), + NASA([1000.00, 6000.00], + [ 4.88475400E+00, 2.17239550E-03, -8.28069090E-07, + 1.57475100E-10, -1.05108950E-14, 2.31649820E+03, + -1.17416950E-01])), + note='L7/88') + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +pdep_arrhenius('cC6H10 <=> C2H4 + C4H6', + [(0.18, 'atm'), 1.820000e+102, -25.3, 115500.0], + [(0.6, 'atm'), 2.340000e+96, -23.6, 111200.0], + [(0.8, 'atm'), 3.715000e+15, 0.0, 65700.0]) +# Reverse Diels-Alder rates from Kiefer and Shah. J Phys Chem 1987 +# P-dep rates noted at midpoint of given valid range +# HPL rate applied in Tranter. et al. Rev Sci Inst 2007 for 600 Torr+ + +# Reaction 2 +pdep_arrhenius('nC3H7ONO <=> nC3H7O + NO', + [(0.079, 'atm'), 9.380000e+69, -17.39, 55886.36], + [(0.16, 'atm'), 1.780000e+69, -17.06, 56095.0], + [(0.32, 'atm'), 9.750000e+67, -16.57, 56104.93], + [(1.0, 'atm'), 5.690000e+21, -1.6, 42637.05]) +# Nitrite work from ANL (Randazzo. et al. ProCI 2018); guess HPL P value + +# Reaction 3 +pdep_arrhenius('iC4H9ONO <=> iC4H9O + NO', + [(0.079, 'atm'), 4.140000e+76, -19.37, 58159.49], + [(0.16, 'atm'), 6.590000e+74, -18.72, 58020.4], + [(0.32, 'atm'), 5.190000e+72, -17.97, 57740.23], + [(1.0, 'atm'), 3.920000e+21, -1.58, 42048.89]) + + +# Nitrite work from ANL (Randazzo. et al. ProCI 2018); guess HPL P value + +# Reaction 4 +reaction('nC3H7O <=> CH2O + C2H5', [2.720000e+21, -2.45, 16968.98]) + +# Reaction 5 +reaction('nC3H7O <=> C3H6O + H', [8.890000e+10, 0.75, 21058.23]) + +# Reaction 6 +reaction('C2H4 + H <=> C2H5', [7.080000e+40, -8.79, 11558.38]) + +# Reaction 7 +reaction('C2H4 + H <=> C2H3 + H2', [2.340000e+02, 3.62, 11266.29]) + +# Reaction 8 +reaction('C2H2 + H <=> C2H3', [1.130000e+30, -5.92, 5891.46]) + +# Reaction 9 +reaction('C2H5 + C2H5 <=> nC4H10', [7.520000e+14, -0.7, -3.18]) + +# Reaction 10 +reaction('C2H5 + C2H5 <=> C2H4 + C2H6', [6.930000e+13, -0.7, -3.18]) + +# Reaction 11 +reaction('C2H5 + H <=> C2H6', [5.450000e+13, 0.16, 0.0]) + +# Reaction 12 +reaction('C2H5 + H <=> C2H4 + H2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 13 +reaction('iC4H9O <=> iC3H7 + CH2O', [5.350000e+22, 2.8, 15238.3]) + +# Reaction 14 +reaction('C3H6 + H <=> iC3H7', [1.260000e+50, -11.6, 14300.44]) + +# Reaction 15 +reaction('iC3H7 + iC3H7 <=> C6H14', [5.900000e+14, -0.86, -262.28]) + +# Reaction 16 +reaction('iC3H7 + iC3H7 <=> C3H6 + C3H8', [3.830000e+14, -0.86, -262.28]) + +# Reaction 17 +reaction('iC3H7 + H <=> C3H6 + H2', [3.610000e+12, 0.16, 0.0]) + +# Reaction 18 +reaction('iC3H7 + H <=> C3H8', [1.660000e+13, 0.22, 0.0]) diff --git a/Development/Random Testing/mech test/Styrene mech.therm b/Development/Random Testing/mech test/Styrene mech.therm new file mode 100644 index 0000000..72b6cba --- /dev/null +++ b/Development/Random Testing/mech test/Styrene mech.therm @@ -0,0 +1,287 @@ +THERMO + 200.000 1000.000 6000.000 + +C12H10 biphenyl g 8/00C 12.H 10. 0. 0.G 200.000 6000.000 1000. 1 + 2.28963620E+01 3.68453189E-02-1.35016357E-05 2.20802787E-09-1.33358137E-13 2 + 1.07395923E+04-1.00509573E+02 1.94600056E-01 5.35259888E-02 8.55000841E-05 3 +-1.63903525E-07 7.29975666E-11 1.90021492E+04 2.72148992E+01 2.19050792E+04 4 +C12H8 biphenylen T 8/14C 12.H 8. 0. 0.G 200.000 6000.000 1000. 1 + 2.14943346E+01 3.31238854E-02-1.20651081E-05 1.96677465E-09-1.18566034E-13 2 + 3.97273863E+04-9.46644256E+01-9.26510662E-01 5.29144662E-02 7.56324038E-05 3 +-1.51364316E-07 6.81452776E-11 4.77004412E+04 3.06183525E+01 5.01773406E+04 4 +C10H8 Naphthalene T 7/98C 10H 8 0 0G 200.000 6000.000 1000. 1 + 1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2 + 8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3 +-1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 4 +C10H7 Naphtyl rad T 7/98C 10H 7 0 0G 200.000 6000.000 1000. 1 + 1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2 + 3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3 +-9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4.76546183E+04 4 +C9H8 INDENE T 9/96C 9H 8 0 0G 200.000 6000.000 1000. 1 + 1.73186757E+01 2.89827586E-02-1.06050551E-05 1.73345448E-09-1.04679146E-13 2 + 1.11514275E+04-7.15553836E+01-6.81899560E-01 4.16587045E-02 7.07413209E-05 3 +-1.34308856E-07 5.99158843E-11 1.77050360E+04 2.97813474E+01 1.97411898E+04 4 +C8H8 styrene T12/10C 8.H 8. 0. 0.G 200.000 6000.000 1000. 1 + 1.55820120E+01 2.66093018E-02-9.56144870E-06 1.54378205E-09-9.24814823E-14 2 + 1.03197319E+04-5.98622481E+01 1.12656107E+00 3.17044880E-02 7.38511452E-05 3 +-1.29131757E-07 5.65307288E-11 1.57676346E+04 2.25936971E+01 1.79366548E+04 4 +bC8H7 b-styryl T12/07C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 + 1.60668682E+01 2.35522834E-02-8.47352807E-06 1.36928204E-09-8.20829942E-14 2 + 3.98109546E+04-6.01469382E+01 2.78678850E-01 4.12517677E-02 4.27417783E-05 3 +-9.66212597E-08 4.47818574E-11 4.52024803E+04 2.70544015E+01 4.73269020E+04 4 +aC8H7 a-styryl T12/07C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 + 1.61678053E+01 2.34869894E-02-8.45465097E-06 1.36664033E-09-8.19389188E-14 2 + 3.67356818E+04-5.98456163E+01 5.95576002E-01 4.31715811E-02 3.39695049E-05 3 +-8.55153149E-08 4.02634981E-11 4.19756314E+04 2.57011560E+01 4.42221774E+04 4 +oC8H7 C6H4CH=CH2 T12/07C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 + 1.57334515E+01 2.38965492E-02-8.60829763E-06 1.39223384E-09-8.35065775E-14 2 + 4.08827573E+04-5.82476667E+01 1.17830774E+00 3.40765502E-02 5.85065530E-05 3 +-1.10953244E-07 4.95222636E-11 4.61414992E+04 2.36053284E+01 4.83284254E+04 4 +C8H6 Phenylacetyl T12/06C 8.H 6. 0. 0.G 200.000 6000.000 1000. 1 + 1.63582907E+01 2.11974105E-02-7.65817215E-06 1.24134505E-09-7.45327960E-14 2 + 3.10375340E+04-6.22520227E+01-2.74707918E+00 7.78284438E-02-6.69709932E-05 3 + 2.37972496E-08-8.43279765E-13 3.61131008E+04 3.54221257E+01 3.82082350E+04 4 +C8H5 C6H5-CC* T12/06C 8.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 1.45430114E+01 2.02785496E-02-7.36298153E-06 1.19771535E-09-7.20964829E-14 2 + 7.20671458E+04-5.18466294E+01 1.77837769E+00 3.24193784E-02 3.85015803E-05 3 +-8.03841588E-08 3.62690208E-11 7.66004229E+04 1.93639058E+01 7.87700143E+04 4 +C8H2 linear T11/07C 8.H 2. 0. 0.G 200.000 6000.000 1000. 1 + 1.63586996E+01 1.08592595E-02-3.91654796E-06 6.34107033E-10-3.80413156E-14 2 + 1.02366984E+05-5.56746562E+01-3.26701608E-01 9.43328676E-02-1.72876384E-04 3 + 1.56816538E-07-5.40488426E-11 1.05392079E+05 2.20322120E+01 1.08244503E+05 4 +! ATcT 2/21/2020 +Benzene C 6H 6 0 0G 300.00 3000.00 894.10 1 + 3.71970092E+00 3.67098514E-02-1.95969797E-05 5.02685209E-09-5.02544326E-13 2 + 6.87201291E+03-2.85622592E-01-3.07380826E+00 4.60607126E-02 1.90700171E-08 3 +-3.59248411E-08 1.83094104E-11 8.92781957E+03 3.64318638E+01 4 +! ATcT 2/21/2020 skips before +Fulvene hihosilver C 6H 6 0 0G 300.00 3000.00 884.56 1 + 4.57626928E+00 3.57844055E-02-1.92593524E-05 4.99099950E-09-5.04211214E-13 2 + 2.43885046E+04-1.77678175E+00-3.98662925E+00 6.02892716E-02-3.67043816E-05 3 +-3.25336720E-11 6.05151614E-12 2.64595517E+04 4.16277071E+01 4 +! ATcT 2/21/2020 +15HD 1,5-hexadiyne C 6H 6 0 0G 300.00 3000.00 898.15 1 + 7.03617232E+00 3.08304983E-02-1.56559924E-05 3.85299360E-09-3.72307052E-13 2 + 4.70288546E+04-8.83937043E+00 1.17107187E+00 5.01491805E-02-3.65578933E-05 3 + 1.09324934E-08 5.48742620E-15 4.83567094E+04 2.03535280E+01 4 +! +! ATcT 2/21/2020 +1245HT 1,2,4,5-hexatetr C 6H 6 0 0G 300.00 3000.00 831.84 1 + 7.86163388E+00 3.06962046E-02-1.60595500E-05 4.07499472E-09-4.05559114E-13 2 + 4.42289186E+04-1.43595781E+01-2.89238944E+00 7.96939281E-02-9.95455712E-05 3 + 6.71031234E-08-1.81879781E-11 4.61124562E+04 3.61083621E+01 4 + +! ATcT 2/21/2020 +12HD5Y 1,2-hexadiene-5- C 6H 6 0 0G 300.00 3000.00 959.81 1 + 6.75018002E+00 3.16900448E-02-1.63432080E-05 4.07781140E-09-3.98800682E-13 2 + 4.69133276E+04-6.43289287E+00-4.00669431E-01 5.82773435E-02-5.28777031E-05 3 + 2.59740053E-08-5.19674796E-12 4.84342359E+04 2.85441299E+01 4 +! ATcT 2/21/2020 +13HD5Y 1,3-hexadiene-5- C 6H 6 0 0G 300.00 3000.00 917.79 1 + 8.28838349E+00 2.73908462E-02-1.24784121E-05 2.65868865E-09-2.14774317E-13 2 + 3.75890624E+04-1.60722597E+01-1.96454869E-04 5.07304337E-02-2.97219662E-05 3 +-3.85149944E-12 4.64902488E-12 3.96487542E+04 2.61371579E+01 4 +! ATcT 2/21/2020 +34DMCB 3,4-dimethylenec C 6H 6 0 0G 300.00 3000.00 904.14 1 + 5.98209397E+00 3.31734439E-02-1.73680684E-05 4.38640389E-09-4.33142339E-13 2 + 3.74285327E+04-8.94212746E+00-2.16685517E+00 5.60100620E-02-3.33294848E-05 3 +-1.18423724E-11 5.25358303E-12 3.94422124E+04 3.25376675E+01 4 +! ATcT 2/21/2020 +2E13BD 2-ethynyl-1,3-bu C 6H 6 0 0G 300.00 3000.00 908.40 1 + 1.11158149E+01 2.38421868E-02-1.07996778E-05 2.32643921E-09-1.93486446E-13 2 + 3.71852358E+04-3.23962818E+01-2.67231564E+00 6.92366412E-02-6.04538826E-05 3 + 2.01917811E-08 3.40771673E-15 4.03221548E+04 3.62773943E+01 4 +C6H5 phenyl radi T07/10C 6.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 1.09540673E+01 1.82072569E-02-6.63331157E-06 1.08125690E-09-6.51736617E-14 2 + 3.51098413E+04-3.64320659E+01 4.91024498E-01 1.72669813E-02 7.02556406E-05 3 +-1.13389805E-07 4.89202543E-11 3.92340510E+04 2.42505364E+01 4.05676342E+04 4 +LC6H5 CHAIN T02/13C 6.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 1.25741716E+01 1.60798796E-02-5.70684823E-06 9.14012701E-10-5.44207670E-14 2 + 6.53917402E+04-3.82122725E+01 1.10254888E+00 4.70813200E-02-3.00988607E-05 3 + 4.69225911E-10 5.25256079E-12 6.85431139E+04 2.10469724E+01 7.07019415E+04 4 +oC6H4 o-benzyne A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 + 1.05707063E+01 1.56860613E-02-5.68267148E-06 9.22956737E-10-5.54966417E-14 2 + 5.04976657E+04-3.32563927E+01 7.21604591E-01 2.47976151E-02 3.16372209E-05 3 +-6.53230986E-08 2.96082142E-11 5.39797980E+04 2.16733825E+01 5.54615216E+04 4 +cisC6H4 cis-1,5 A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 + 1.22388926E+01 1.36279082E-02-4.80715345E-06 7.66746640E-10-4.55210640E-14 2 + 5.81401255E+04-3.70117245E+01-4.36293187E-01 6.12732353E-02-7.68492543E-05 3 + 5.18458875E-08-1.40527024E-11 6.10383325E+04 2.53964956E+01 6.30485193E+04 4 +! o-C6H3 1,2-Benzyne-3-yl Radical +c-C6H3 Radical Cy A02/05C 6.H 3. 0. 0.G 200.000 6000.000 1000. 1 + 1.07791236E+01 1.29752918E-02-4.74348788E-06 7.75171464E-10-4.68121821E-14 2 + 8.28078760E+04-3.23817342E+01 8.25343066E-01 2.54304386E-02 2.14951562E-05 3 +-5.23692607E-08 2.43576096E-11 8.61930921E+04 2.24157823E+01 8.76673882E+04 4 +C6H3 CH2=C=C=C=C=CT10/11C 6.H 3. 0. 0.G 200.000 6000.000 1000. 1 + 1.20132339E+01 1.14461128E-02-4.08884040E-06 6.57753914E-10-3.92832116E-14 2 + 8.25892145E+04-3.35118700E+01 1.50089155E+00 5.45901804E-02-7.88221454E-05 3 + 6.27969099E-08-2.00768594E-11 8.49133510E+04 1.76237455E+01 8.72054353E+04 4 +C6H2 triacetylen T 8/10C 6H 2 0 0G 200.000 6000.000 1000. 1 + 1.25237986E+01 8.78597449E-03-3.13663802E-06 5.04347263E-10-3.01110703E-14 2 + 7.97838798E+04-3.88501187E+01-5.94408010E-01 7.46613698E-02-1.35848115E-04 3 + 1.22198283E-07-4.17697584E-11 8.21259933E+04 2.21178523E+01 8.42887915E+04 4 +C6H T11/07C 6.H 1. 0. 0.G 200.000 6000.000 1000. 1 + 1.16156848E+01 7.15667038E-03-2.60557304E-06 4.24485063E-10-2.55749647E-14 2 + 1.16137629E+05-3.23417577E+01 9.05835416E-01 6.07760651E-02-1.12133809E-04 3 + 1.02799034E-07-3.57814333E-11 1.18104727E+05 1.75980990E+01 1.20271670E+05 4 +C6 linear biradi T04/09C 6. 0. 0. 0.G 200.000 6000.000 1000. 1 + 1.06841281E+01 5.62944075E-03-2.13152905E-06 3.56133777E-10-2.18273469E-14 2 + 1.43741693E+05-2.87959136E+01 3.06949687E+00 3.71386246E-02-5.95698852E-05 3 + 5.15924485E-08-1.77143386E-11 1.45477274E+05 8.35844575E+00 1.47610437E+05 4 +c-C5H6 cyPentadie T 1/14C 5.H 6. 0. 0.G 200.000 6000.000 1000. 1 + 9.88465785E+00 1.89943852E-02-6.87485480E-06 1.11556894E-09-6.70255571E-14 2 + 7.14353103E+03-3.17238367E+01 9.77484017E-01 1.39109570E-02 7.36279225E-05 3 +-1.14340239E-07 4.88766069E-11 1.08333853E+04 2.08861411E+01 1.21907364E+04 4 +c-C5H5 cyPentadie T05/10C 5.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 + 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 +-9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 +C4H5 1-Butayn-4yl T10/13C 4.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 9.14742675E+00 1.31171343E-02-4.58508051E-06 7.26399139E-10-4.29081515E-14 2 + 4.14822768E+04-2.01678929E+01 1.19684515E+00 4.06756963E-02-4.17819232E-05 3 + 2.33234920E-08-5.05113871E-12 4.34048978E+04 1.95123319E+01 4.52442104E+04 4 +C4H4 CYbutadiene T10/06C 4.H 4. 0. 0.G 200.000 6000.000 1000. 1 + 6.15799403E+00 1.38046928E-02-4.89065781E-06 7.82030467E-10-4.64999095E-14 2 + 4.88765056E+04-1.02472098E+01 1.66450475E+00 1.28883888E-02 3.00130083E-05 3 +-5.09682379E-08 2.22098957E-11 5.06798795E+04 1.59431761E+01 5.19239258E+04 4 +! 1 butene-3-yne, vinylacetylene +!bC4H4 1-butene-3 T06/04C 4.H 4. 0. 0.G 200.000 6000.000 1000. 1 +! 7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2 +! 3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3 +!-3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4 +! Was using C4H3 E-1yl Radical but need to check if including +C4H3 E-1yl RadicalT06/04C 4.H 3. 0. 0.G 200.000 6000.000 1000. 1 + 8.44631306E+00 9.07291526E-03-3.18681201E-06 5.06725048E-10-3.00149855E-14 2 + 6.20007365E+04-1.77938854E+01 5.54263934E-01 3.86185425E-02-4.70818280E-05 3 + 3.06240321E-08-7.90588421E-12 6.37974910E+04 2.10542043E+01 6.53200393E+04 4 +!C4H3 i-2yl Rad T06/04C 4.H 3. 0. 0.G 200.000 6000.000 1000. 1 +! 8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2 +! 5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3 +! 1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4 +C4H2 diacetylene T 2/16C 4.H 2. 0. 0.G 200.000 6000.000 1000. 1 + 8.65615648E+00 6.74465042E-03-2.36868410E-06 3.76553454E-10-2.22995205E-14 2 + 5.22459295E+04-2.18462806E+01-5.02389168E-01 5.25164044E-02-9.29945578E-05 3 + 8.17206506E-08-2.73537313E-11 5.38574848E+04 2.06780532E+01 5.53688672E+04 4 +C4H T11/07C 4.H 1. 0. 0.G 200.000 6000.000 1000. 1 + 7.71800442E+00 5.12536823E-03-1.83737720E-06 2.96241205E-10-1.77194924E-14 2 + 9.10681562E+04-1.51617127E+01 9.38092844E-01 3.85919898E-02-6.86754710E-05 3 + 6.13264695E-08-2.08965640E-11 9.23123334E+04 1.65009843E+01 9.38119023E+04 4 +C4 triplet T05/09C 4. 0. 0. 0.G 200.000 6000.000 1000. 1 + 5.82677899E+00 5.83329662E-03-2.15836958E-06 3.43725387E-10-2.02423736E-14 2 + 1.25415411E+05-4.21229950E+00 3.68513415E+00 1.84222993E-02-3.11974431E-05 3 + 2.96449807E-08-1.07297820E-11 1.25758840E+05 5.42249286E+00 1.27454267E+05 4 +C3H5 allyl symet T 5/14C 3.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 6.74633155E+00 1.31071760E-02-4.60059113E-06 7.31029510E-10-4.32759674E-14 2 + 1.71151431E+04-1.25248814E+01 1.65533607E+00 1.63688750E-02 2.10544223E-05 3 +-4.24018394E-08 1.92638759E-11 1.89454047E+04 1.61040987E+01 2.02778035E+04 4 +a-C3H4 allene L 8/89C 3H 4 0 0G 200.000 6000.000 1000. 1 + 0.63168722E+01 0.11133728E-01-0.39629378E-05 0.63564238E-09-0.37875540E-13 2 + 0.20117495E+05-0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 3 +-0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 4 +p-C3H4 propyne T 2/90H 4C 3 0 0G 200.000 6000.000 1000. 1 + 0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13 2 + 0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 3 +-0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 4 +C3H3 propargyl T 7/11C 3.H 3. 0. 0.G 200.000 6000.000 1000. 1 + 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 + 3.95709594E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 + 3.76310220E-08-1.18541128E-11 4.07679941E+04 1.52058598E+01 4.22762135E+04 4 +C3H2 1-propynyl T 6/16C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04798 1 + 6.67324582E+00 5.57729100E-03-1.99180291E-06 3.20289423E-10-1.91216473E-14 2 + 6.42843566E+04-1.03146324E+01 2.43417310E+00 1.73013088E-02-1.18294142E-05 3 + 1.02757825E-09 1.62625574E-12 6.54347265E+04 1.15155251E+01 6.68277505E+04 4 +! +! C2H4 ATcT ver. 1.122, DHf298 = 52.45 ± 0.13 kJ/mol - fit JAN17 +C2H4 ethylene ATcT3EC 2H 4 0 0G 200.00 6000.00 1000.00 1 + 4.14446010E+00 1.02648277E-02-3.61246996E-06 5.74008727E-10-3.39295896E-14 2 + 4.19059383E+03-1.14778318E+00 3.65150713E+00-5.35067462E-03 5.16486118E-05 3 +-6.36868930E-08 2.50743457E-11 5.11450775E+03 5.38560851E+00 6.30768405E+03 4 +! +! C2H3 ATcT ver. 1.122, DHf298 = 296.91 ± 0.33 kJ/mol - fit JAN17 +C2H3 vinyl radi ATcT3EC 2H 3 0 0G 200.00 6000.00 1000.00 1 + 4.37211201E+00 7.46869010E-03-2.64715570E-06 4.22753257E-10-2.44958401E-14 2 + 3.38051964E+04 4.28771726E-01 3.12502174E+00 2.35136801E-03 2.36803425E-05 3 +-3.35092391E-08 1.39444106E-11 3.45243318E+04 8.81537658E+00 3.57101874E+04 4 +! +! HCCH ATcT ver. 1.122, DHf298 = 228.27 ± 0.13 kJ/mol - fit JAN17 +C2H2 acetylene ATcT3EC 2H 2 0 0G 200.00 6000.00 1000.00 1 + 4.66165760E+00 4.88861739E-03-1.61257351E-06 2.48284097E-10-1.39736824E-14 2 + 2.57695270E+04-4.01062351E+00 6.26263508E-01 2.47263532E-02-3.89555894E-05 3 + 3.16484975E-08-9.87351295E-12 2.64555796E+04 1.46968104E+01 2.74550533E+04 4 +! +! CCH2 ATcT ver. 1.122, DHf298 = 412.20 ± 0.33 kJ/mol - fit JAN17 +H2CC vinylidene ATcT3EC 2H 2 0 0G 200.00 6000.00 1000.00 1 + 4.47847876E+00 4.84707787E-03-1.76213069E-06 2.92788093E-10-1.76554272E-14 2 + 4.79490021E+04-7.84806167E-02 3.78897979E+00 5.91794674E-03-1.08086175E-06 3 +-1.85638085E-09 1.06887466E-12 4.81959632E+04 3.71766330E+00 4.95760273E+04 4 +C2H ethynyl Rad T 5/10C 2.H 1. 0. 0.G 200.000 6000.000 1000. 1 + 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2 + 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3 + 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 6.83210436E+04 4 +! +! CH4 ATcT ver. 1.122, DHf298 = -74.519 ± 0.057 kJ/mol - fit JAN17 +CH4 ATcT3EC 1H 4 0 0G 200.00 6000.00 1000.00 1 + 1.68377091E+00 1.00130251E-02-3.31267639E-06 5.30233546E-10-3.13372430E-14 2 +-1.00187792E+04 9.71477402E+00 5.00701913E+00-1.26484158E-02 4.66821073E-05 3 +-4.59210565E-08 1.57633618E-11-1.02223522E+04-4.04227377E+00-8.96257618E+03 4 +! +! CH3 ATcT ver. 1.122, DHf298 = 146.374 ± 0.080 kJ/mol - fit JAN17 +CH3 ATcT3EC 1H 3 0 0G 200.00 6000.00 1000.00 1 + 2.92198336E+00 5.37478625E-03-1.99748367E-06 2.97584806E-10-1.71860088E-14 2 + 1.65446753E+04 5.25396822E+00 3.61264389E+00 3.09209041E-03 9.25474611E-07 3 +-1.65776770E-09 6.07243533E-13 1.63849955E+04 1.79994780E+00 1.76047468E+04 4 +! +! CH2 ATcT ver. 1.122, DHf298 = 391.52 ± 0.12 kJ/mol - fit JAN17 +CH2(t) ATcT3EC 1H 2 0 0G 200.00 6000.00 1000.00 1 + 2.81412990E+00 3.79513443E-03-7.38424949E-07 7.19948955E-11-2.63188525E-15 2 + 4.61859709E+04 6.52945537E+00 3.74842895E+00 1.07655977E-03 3.62462012E-06 3 +-4.46165519E-09 1.95224874E-12 4.58990472E+04 1.63509483E+00 4.70886746E+04 4 +! CH2 ATcT ver. 1.122, DHf298 = 429.03 ± 0.13 kJ/mol - fit JAN17 +! +CH2(s) ATcT3EC 1H 2 0 0G 200.00 6000.00 1000.00 1 + 2.86931299E+00 3.39756979E-03-1.00599964E-06 1.50562822E-10-8.61237607E-15 2 + 5.06285244E+04 5.53163503E+00 4.18489675E+00-2.16396813E-03 7.68523621E-06 3 +-5.98243427E-09 1.67910304E-12 5.03923371E+04-7.17772105E-01 5.16008125E+04 4 +! +! CH ATcT ver. 1.122, DHf298 = 596.12 ± 0.11 kJ/mol - fit JAN17 +CH ATcT3EC 1H 1 0 0G 200.00 6000.00 1000.00 1 + 2.74988924E+00 1.36248089E-03-2.71161485E-07 2.47828427E-11-1.18067699E-15 2 + 7.08999411E+04 6.13979299E+00 3.49602032E+00 2.77423807E-04-1.57433829E-06 3 + 3.07038632E-09-1.40468135E-12 7.06500301E+04 2.05802158E+00 7.16962797E+04 4 +! CH ATcT ver. 1.122, DHf298 = 596.12 ± 0.11 kJ/mol - fit JAN17 +CH(d) ATcT3EC 1H 1 0 0G 200.00 6000.00 1000.00 1 + 2.79005500E+00 1.47366726E-03-4.89952372E-07 8.42815390E-11-5.69435026E-15 2 + 7.08617025E+04 5.84023408E+00 3.49431733E+00 2.97619308E-04-1.65965145E-06 3 + 3.22283999E-09-1.50276810E-12 7.06501390E+04 2.06434206E+00 7.16962797E+04 4 +! CH ATcT ver. 1.122, DHf298 = 667.88 ± 0.59 kJ/mol - fit JAN17 +CH(q) ATcT3EC 1H 1 0 0G 200.00 6000.00 1000.00 1 + 2.91003223E+00 1.12457177E-03-2.72374175E-07 3.28839200E-11-2.03029198E-15 2 + 7.94638016E+04 5.17133762E+00 3.46488696E+00 4.57381151E-04-1.99463591E-06 3 + 3.31136106E-09-1.44590981E-12 7.92857861E+04 2.13500259E+00 8.03275055E+04 4 +! +! H2 ATcT ver. 1.122, DHf298 = 0.000 ± 0.000 kJ/mol - fit JAN17 +H2 REF ELEMENT ATcT3EH 2 0 0 0G 200.00 6000.00 1000.00 1 + 2.90207649E+00 8.68992581E-04-1.65864430E-07 1.90851899E-11-9.31121789E-16 2 +-7.97948726E+02-8.45591320E-01 2.37694204E+00 7.73916922E-03-1.88735073E-05 3 + 1.95517114E-08-7.17095663E-12-9.21173081E+02 5.47184736E-01 0.00000000E+00 4 +! +! H ATcT ver. 1.122, DHf298 = 217.998 ± 0.000 kJ/mol - fit JAN17 +H ATcT3EH 1 0 0 0G 200.00 6000.00 1000.00 1 + 2.49985211E+00 2.34582548E-07-1.16171641E-10 2.25708298E-14-1.52992005E-18 2 + 2.54738024E+04-4.45864645E-01 2.49975925E+00 6.73824499E-07 1.11807261E-09 3 +-3.70192126E-12 2.14233822E-15 2.54737665E+04-4.45574009E-01 2.62191345E+04 4 +! +! Ar ATcT ver. 1.122, DHf298 = 0.000 ± 0.000 kJ/mol - fit JAN17 +Ar REF ELEMENT ATcT3EAR 1 0 0 0G 200.00 6000.00 1000.00 1 + 2.49989176E+00 1.56134837E-07-7.76108557E-11 1.52928085E-14-1.05304493E-18 2 +-7.45328403E+02 4.38029835E+00 2.49988611E+00 2.13037960E-07 8.97320772E-10 3 +-2.31395752E-12 1.30201393E-15-7.45354481E+02 4.38024367E+00 0.00000000E+00 4 +Kr REF ELEMENT g 8/97KR 1 0 0 0G 200.000 6000.000 1000. 1 + 2.50001436E+00-2.78190281E-08 1.74071629E-11-4.31400304E-15 3.66743374E-19 2 +-7.45380247E+02 5.49087778E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 5.49095651E+00 0.00000000E+00 4 +Ne REF ELEMENT g 5/97NE 100 0 0 0G 200.000 6000.000 1000. 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532272E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532272E+00 0.00000000E+00 4 +END \ No newline at end of file diff --git a/Development/Random Testing/mech test/Styrene v0.3.0 - 120 torr.mech b/Development/Random Testing/mech test/Styrene v0.3.0 - 120 torr.mech new file mode 100644 index 0000000..3b3d3b5 --- /dev/null +++ b/Development/Random Testing/mech test/Styrene v0.3.0 - 120 torr.mech @@ -0,0 +1,353 @@ +! +! Based on Styrene (2015) +! +! +ELEMENTS +C H O Ar Kr Ne +END +! +! +SPECIES +! ================================================================================================================================= +! Mech Name Chemical Name InChIKey (internet searchable) InChI +! ================================================================================================================================= +C12H10 ! biphenyl ZUOUZKKEUPVFJK-UHFFFAOYSA-N InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H +C12H8 ! biphenylene +!C10H8 ! naphthalene +!C10H7 +!C9H8 ! indene YBYIRNPNPLQARY-UHFFFAOYSA-N InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 +C8H8 ! styrene PPBRXRYQALVLMV-UHFFFAOYSA-N InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H/1H2 +aC8H7 ! alpha-styryl HVOAOEQOQJYIGP-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h3-7H/1H2 +bC8H7 ! beta-styryl XXZXPSKZWQWGKG-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h1-7H +oC8H7 ! styrene-2-ylradical YQFQMJCKLXLQOX-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h2-6H/1H2 +C8H2 ! tetracetylene CDGAYCHXIBGGNI-UHFFFAOYSA-N InChI=1S/C8H2/c1-3-5-7-8-6-4-2/h1-2H +C8H6 ! phenylacetylene UEXCJVNBTNXOEH-UHFFFAOYSA-N InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1/3-7H +!C8H5 +15HD ! 1,5-hexadiyne YFIBSNDOVCWPBL-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2 +34DMCB ! 3,4-dimethylenecyclobutene WHCRVRGGFVUMOK-UHFFFAOYSA-N InChI=1S/C6H6/c1-5-3-4-6(5)2/h3-4H,1-2H2 +Fulvene ! fulvene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +Benzene ! benzene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +13HD5Y ! 1,3-hexadiene-5-yne OGWJYLKDZYZYBA-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1,4-6H,2H2 +12HD5Y ! 1,2-hexadiene-5-yne BIFVSVOAVBNUKC-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1,6H,2,5H2 +2E13BD ! 2-ethynyl-1,3-butadiene MDCQHVMMIFCHAK-UHFFFAOYSA-N InChI=1S/C6H6/c1-4-6(3)5-2/h1,5H,2-3H2 +!1245HT ! 1,2,4,5-hexatetraene ROAKNVNVSBKPLL-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 +C6H5 ! phenyl CIUQDSCDWFSTQR-UHFFFAOYSA-N InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H +!LC6H5 ! hexa-2,4-diyne TZTSOMWOQWNAND-UHFFFAOYSA-N InChI=1S/C6H5/c1-3-5-6-4-2/h1H2,2H3 +cisC6H4 ! (Z)-hex-3-en-1/5-diyne KIWAUQFHKHLABA-WAYWQWQTSA-N InChI=1S/C6H4/c1-3-5-6-4-2/h1-2/5-6H/b6-5- +oC6H4 ! o-benzyne KLYCPFXDDDMZNQ-UHFFFAOYSA-N InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H +!c-C6H3 ! Using oC6H3 from Burcat +C6H3 ! HCCCHCCCH (linear) Using CH2=C=C=C=C=CH* from Burcat +C6H2 ! triacetylene MZHROOGPARRVHS-UHFFFAOYSA-N InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H +C6H ! +!C6 ! +!c-C5H6 ! cyclopentadiene ZSWFCLXCOIISFI-UHFFFAOYSA-N InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 +!c-C5H5 ! cyclopentadienyl HPYIUKIBUJFXII-UHFFFAOYSA-N InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H +!nC4H5 ! buta-1/3-diene AHZKOHHBQMSKLP-UHFFFAOYSA-N InChI=1S/C4H5/c1-3-4-2/h1/3-4H/2H2 +C4H5 ! 1-Butayn-4yl ?????? +C4H4 ! vinylacetylene WFYPICNXBKQZGB-UHFFFAOYSA-N InChI=1S/C4H4/c1-3-4-2/h1/4H/2H2 +C4H3 ! E/1-butene-3-yne-1-yl GQMYNBIOBOYFNG-UHFFFAOYSA-N InChI=1S/C4H3/c1-3-4-2/h1-3H Check +C4H2 ! diacetylene LLCSWKVOHICRDD-UHFFFAOYSA-N InChI=1S/C4H2/c1-3-4-2/h1-2H +C4H ! +C4 ! Using C4 triplet from Burcat +!C3H5 ! allyl RMRFFCXPLWYOOY-UHFFFAOYSA-N InChI=1S/C3H5/c1-3-2/h3H,1-2H2 +a-C3H4 ! allene IYABWNGZIDDRAK-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1-2H2 +p-C3H4 ! propyne MWWATHDPGQKSAR-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1H,2H3 +C3H3 ! propargyl DITHIFQMPPCBCU-UHFFFAOYSA-N InChI=1S/C3H3/c1-3-2/h1H,2H2 +C3H2 ! 1-propynyl LPUFMQSFYARLPQ-UHFFFAOYSA-N InChI=1S/C3H2/c1-3-2/h1H2 +C2H4 ! ethylene VGGSQFUCUMXWEO-UHFFFAOYSA-N InChI=1S/C2H4/c1-2/h1-2H2 +C2H3 ! vinyl ORGHESHFQPYLAO-UHFFFAOYSA-N InChI=1S/C2H3/c1-2/h1H/2H2 +C2H2 ! acetylene HSFWRNGVRCDJHI-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1-2H +H2CC ! vinylidene SNVLJLYUUXKWOJ-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1H2 +C2H ! ethynyl XEHVFKKSDRMODV-UHFFFAOYSA-N InChI=1S/C2H/c1-2/h1H +CH4 ! methane +CH3 ! methyl WCYWZMWISLQXQU-UHFFFAOYSA-N InChI=1S/CH3/h1H3 +CH2(s) ! singlet carbene HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 +CH +H2 ! hydrogen UFHFLCQGNIYNRP-UHFFFAOYSA-N InChI=1S/H2/h1H +H ! hydrogen-atom YZCKVEUIGOORGS-UHFFFAOYSA-N InChI=1S/H +Ar ! argon XKRFYHLGVUSROY-UHFFFAOYSA-N InChI=1S/Ar +Kr ! krypton DNNSSWSSYDEUBZ-UHFFFAOYSA-N InChI=1S/Kr +Ne ! neon GKAOGPIIYCISHV-UHFFFAOYSA-N InChI=1S/Ne +END +! ================================================================================================================================= + + +REACTIONS +! =============================================================================================================================================================================================== +! Reaction A N Ea Author Reference/DOI Comment +! =============================================================================================================================================================================================== +! =============================================================================== +! Styrene Reactions +! =============================================================================== + +! Unimolecular Initiation ------------------------------------------------------- +C8H8 = Benzene + H2CC 1.3735815E+011 0.0000000E+00 7.7960167E+04 ! PW This study +C8H8 = oC6H4 + C2H4 3.9793051E+038 -7.4952954E+00 8.1919300E+04 ! PW This study +C8H8 = aC8H7 + H 1.1172959E+016 0.0000000E+00 1.1940000E+05 ! PW This study +!C8H8 = bC8H7 + H 5.0000000E+015 0.0000000E+00 1.0940000E+05 ! PW This study +!C8H8 = oC8H7 + H 5.0000000E+015 0.0000000E+00 1.0940000E+05 ! PW This study +!C8H8 = C6H5 + C2H3 3.1600000E+017 0.0000000E+00 1.2000000E+05 ! PW This study + +! Styrene + Radical Reactions --------------------------------------------------- +C8H8 + H = aC8H7 + H2 1.2670000E+007 1.9300000E+00 1.0460000E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Estimated from C3H6+H (JSF) +C8H8 + H = bC8H7 + H2 2.5350000E+007 1.9300000E+00 1.2951000E+04 ! Richter 10.1016/j.combustflame.2005.07.019 k*1/2 Richter note: analogous C2H4 from 10.1021/jp9606568 +C8H8 + H = oC8H7 + H2 3.4653804E+014 0.0000000E+00 1.6110265E+04 ! PW This study k(Benzene + H = C6H5 + H2) +C8H8 + H = Benzene + C2H3 2.4000000E+013 0.0000000E+00 5.1230000E+03 ! Dagaut 10.1016/j.proci.2010.05.013 NEW: IPSO addition (86ROB/TSA*DAG*2 id toluen 06/10/2000) +C4H4 + C4H5 = C8H8 + H 3.1600000E+011 0.0000000E+00 3.7000000E+03 ! Dagaut 10.1016/j.proci.2010.05.013 NEW: k(buta-1/3-diene + propyne) +C8H8 + CH3 = aC8H7 + CH4 7.8000000E+006 2.0000000E+00 5.2346000E+03 ! Chaumeix 10.1016/j.combustflame.2016.08.026 adjusted based on thermo data +C8H8 + CH3 => bC8H7 + CH4 1.5610000E+005 2.0000000E+00 1.1393600E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 CRECK for c2h4/2 +C8H8 + CH3 => oC8H7 + CH4 1.6000000E+012 0.0000000E+00 1.5000000E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 as toluene +C8H8 + H => C6H5 + C2H4 2.4450000E+037 -6.3100000E+00 3.1672780E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Tokmakov and Lin 2004 JPCA, *1.5 +C6H5 + C2H4 => C8H8 + H 5.4300000E+028 -4.2400000E+00 2.3866000E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Tokmakov and Lin 2004 JPCA, *1.5 + +! Styrl Isomerization Reactions ------------------------------------------------- +bC8H7 + H = aC8H7 + H 1.0000000E+014 0.0000000E+00 0.0000000E+00 ! Miller 10.1016/0010-2180(92)90124-8 NEW: k(HCCHCCH+H=H2CCCCH+H) +bC8H7 => aC8H7 4.8977882E+012 4.5000000E-01 4.5740000E+04 ! Lin 10.1021/ja0301121 1 atm? +aC8H7 => bC8H7 6.6069345E+013 1.4000000E-01 5.3120000E+04 ! Lin 10.1021/ja0301121 +bC8H7 => oC8H7 2.0417379E+010 7.0000000E-01 2.7500000E+04 ! Lin 10.1021/ja0301121 +oC8H7 => bC8H7 4.5708819E+009 8.1000000E-01 2.6270000E+04 ! Lin 10.1021/ja0301121 + +! Styrl Unimolecular Decomposition +bC8H7 = C8H6 + H 3.8018940E+011 8.2000000E-01 3.8910000E+04 ! Lin 10.1021/ja0301121 +aC8H7 = C8H6 + H 1.2302688E+013 5.5000000E-01 4.2580000E+04 ! Lin 10.1021/ja0301121 +C6H5 + C2H2 = aC8H7 4.8977882E+026 -4.1440000E+00 6.5424000E+04 ! PW This study 10 atm, estimated from (C6H5+C2H2 = bC8H7) + PLOG / 2.6315789E-002 8.6000000E+044 -1.0500000E+01 1.3145315E+04 / 20 Torr + PLOG / 5.2631579E-002 1.4000000E+043 -9.8700000E+00 1.2906310E+04 / 40 Torr + PLOG / 1.0000000E+000 6.7000000E+034 -7.0400000E+00 1.0994264E+04 / 1 atm + PLOG / 1.0000000E+001 2.3000000E+027 -4.5600000E+00 9.0822180E+03 / 10 atm + +C6H5 + C2H2 = bC8H7 4.8977882E+026 -4.1440000E+00 6.5424000E+04 ! Bozzelli 10.1021/jp002428q 10 atm + PLOG / 2.6315789E-002 8.6000000E+044 -1.0500000E+01 1.3145315E+04 / 20 Torr + PLOG / 5.2631579E-002 1.4000000E+043 -9.8700000E+00 1.2906310E+04 / 40 Torr + PLOG / 1.0000000E+000 6.7000000E+034 -7.0400000E+00 1.0994264E+04 / 1 atm + PLOG / 1.0000000E+001 2.3000000E+027 -4.5600000E+00 9.0822180E+03 / 10 atm + +C6H5 + C2H2 = oC8H7 5.2000000E+027 -4.3800000E+00 1.5774379E+04 ! Bozzelli 10.1021/jp002428q 10 atm + PLOG / 2.6315789E-002 7.9000000E+051 -1.2410000E+01 1.7686424E+04 / 20 Torr + PLOG / 5.2631579E-002 6.1000000E+050 -1.1970000E+01 1.8164436E+04 / 40 Torr + PLOG / 1.0000000E+000 1.1000000E+041 -8.6100000E+00 1.8164436E+04 / 1 atm + PLOG / 1.0000000E+001 5.2000000E+027 -4.3800000E+00 1.5774379E+04 / 10 atm + +C6H5 + C2H = C8H6 1.2000000E+027 -4.2200000E+00 7.2000000E+03 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Source: Refer to c6h5+c2h3=c6h5c2h3 1997 Wang&Frenklach RRKm + + +! =============================================================================== +! Benzene Reactions +! =============================================================================== + +! useful sources: +! Ranzi 10.1016/j.combustflame.2013.02.013 +! 10.1016/S0082-0784(85)80569-5 + +! Isomerization------------------------------------------------------------------ +!C3H3 + C3H3 = 15HD 2.9448269E+013 -2.7800000E-01 3.0324737E +2E13BD = Fulvene 4.8977882E+026 -4.1440000E+00 6.5424000E+04 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 5.7543994E+076 -1.8670000E+01 9.5531000E+04 / + PLOG / 1.0000000E+000 2.3442288E+056 -1.2550000E+01 8.6405000E+04 / + PLOG / 1.0000000E+001 4.8977882E+026 -4.1440000E+00 6.5424000E+04 / +2E13BD = Benzene 2.8183829E+051 -1.0680000E+01 1.0695000E+05 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 6.7608298E+098 -2.4580000E+01 1.2231000E+05 / + PLOG / 1.0000000E+000 1.6218101E+053 -1.1340000E+01 1.0021000E+05 / + PLOG / 1.0000000E+001 2.8183829E+051 -1.0680000E+01 1.0695000E+05 / +Fulvene = Benzene 2.9512092E+031 -4.9700000E+00 8.8465000E+04 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 5.6234133E+081 -1.9360000E+01 1.2150000E+05 / + PLOG / 1.0000000E+000 1.4454398E+045 -8.9000000E+00 9.6999000E+04 / + PLOG / 1.0000000E+001 2.9512092E+031 -4.9700000E+00 8.8465000E+04 / + +15HD = 34DMCB 6.5000000E+010 0.0000000E+00 3.3360000E+04 ! Tranter 10.1021/jp037310z +34DMCB = 13HD5Y 4.1000000E+012 0.0000000E+00 5.0530000E+04 ! Tranter 10.1021/jp052797s +34DMCB = Fulvene 1.4400000E+013 0.0000000E+00 5.1150000E+04 ! Tranter 10.1021/jp052797s +13HD5Y = Benzene 3.7800000E+012 0.0000000E+00 4.8810000E+04 ! Tranter 10.1021/jp052797s +12HD5Y = 2E13BD 2.7500000E+010 0.0000000E+00 3.4960000E+04 ! Tranter 10.1021/jp050640u should go forward, compare thermo +!2E13BD = Fulvene 6.6100000E+012 0.0000000E+00 5.8360000E+04 ! Tranter 10.1021/jp052797s +!Fulvene = 2E13BD 9.1200000E+015 0.0000000E+00 8.2700000E+04 ! Tranter 10.1021/jp052797s +!Fulvene = Benzene 9.8900000E+014 0.0000000E+00 7.0470000E+04 ! Tranter 10.1021/jp052797s +!Benzene = Fulvene 5.5300000E+018 0.0000000E+00 1.0040000E+05 ! Tranter 10.1021/jp052797s + +! Dissociation------------------------------------------------------------------- +2E13BD => C6H5 + H 3.0902954E+043 -7.9280000E+00 1.1865000E+05 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 2.6915348E+084 -2.0140000E+01 1.2190000E+05 / + PLOG / 1.0000000E+000 4.1686938E+077 -1.7680000E+01 1.3352000E+05 / + PLOG / 1.0000000E+001 3.0902954E+043 -7.9280000E+00 1.1865000E+05 / +Fulvene = C6H5 + H 8.5113804E+024 -2.5050000E+00 1.1333000E+05 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 2.5703958E+097 -2.3160000E+01 1.5347000E+05 / + PLOG / 1.0000000E+000 2.2387211E+068 -1.4650000E+01 1.4257000E+05 / + PLOG / 1.0000000E+001 8.5113804E+024 -2.5050000E+00 1.1333000E+05 / +Benzene = C6H5 + H 5.4954087E+038 -6.1780000E+00 1.3200000E+05 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 1.3489629E+108 -2.5810000E+01 1.8175000E+05 / + PLOG / 1.0000000E+000 6.3095734E+060 -1.2400000E+01 1.4807000E+05 / + PLOG / 1.0000000E+001 5.4954087E+038 -6.1780000E+00 1.3200000E+05 / +!C6H5 + H (+M) = Benzene (+M) 1.0000000E+014 0.0000000E+00 0.00000000E+00 ! Wang USC Mech II +! LOW / 6.6000000E+075 -1.6300000E+01 7.00000000E+03 / USC Mech II note: (HW, RRKM) +! TROE / 1.0000000E+000 1.0000000E-001 5.8490000E+02 6.11300000E+03 / +! H2/ 2.000/ CH4/ 2.000/ + +! H + Fulvene -> methylcyclopentadienyl, alpha-hydrofulvenyl, beta-hydrofulvenyl, h+benzene 10.1016/j.proci.2012.06.165 + +Benzene + H = C6H5 + H2 3.4653804E+014 0.0000000E+00 1.6110265E+04 ! Olzmann 10.1524/zpch.2009.6036 +Benzene + C6H5 = C12H10 + H 2.0000000E+012 0.0000000E+00 1.1000000E+04 ! Laskin 10.1016/S0082-0784(96)80274-8 Estimated + + +! =============================================================================== +! Phenyl Reactions +! =============================================================================== + +C6H5 + C6H5 = C12H10 3.2210688E+022 -2.8100000E+00 4.7891623E+03 ! Tranter 10.1021/jp1031064 +C6H5 + C6H5 = oC6H4 + Benzene 1.7060824E-003 4.5700000E+00 -5.7430203E+03 ! Tranter 10.1021/jp1031064 +C6H5 + C6H5 = cisC6H4 + Benzene 4.2854852E-004 4.5700000E+00 -5.7430203E+03 ! Tranter 10.1021/jp1031064 +C6H5 (+M) = oC6H4 + H (+M) 4.3000000E+012 6.2000000E-01 7.7300000E+04 ! Frenklach 10.1016/S0082-0784(00)80552-4 + LOW / 1.0000000E+084 -1.8870000E+01 9.0100000E+04 / + TROE / 9.0200000E-001 6.9600000E+002 3.5800000E+02 3.8560000E+03 / +C6H5 + H = oC6H4 + H2 1.1800000E-006 6.1800000E+00 4.5400000E+03 ! Howard 10.1016/S0082-0784(00)80679-7 +C4H = C4 + H 1.3500000E+014 0.0000000E+00 1.1660000E+05 ! Just 10.1016/0010-2180(80)90056-5 A unc 0.85 +!C6H5 + C2H2 = C8H6 + H 4.6000000E+012 0.0000000E+00 7.9000000E+03 ! Laskin 10.1016/S0082-0784(96)80274-8 Estimated +C6H5 + C2H2 = C8H6 + H 2.0000000E+009 0.0000000E+00 8.0000000E+03 ! Ranzi 10.1016/j.combustflame.2013.02.013 + + +! =============================================================================== +! Ortho-Benzyne Reactions +! =============================================================================== + +oC6H4 + oC6H4 = C12H8 4.9545019E+009 8.2700000E-01 -1.3711709E+03 ! Tranter 10.1021/jp1031064 +oC6H4 + C2H2 = C8H6 2.0000000E+013 0.0000000E+00 2.0000000E+04 ! Frenklach 10.1016/S0082-0784(00)80552-4 Estimated +oC6H4 + M = C6H3 + H + M 4.4668359E+019 -1.0000000E+00 6.0000000E+04 ! Tranter 10.1016/j.proci.2014.05.049 Assumes c-C6H3 -> C6H3 is fast +oC6H4 = C4H2 + C2H2 1.6982437E+017 -5.0000000E-03 9.4400000E+04 ! Tranter 10.1016/j.proci.2014.05.049 + PLOG / 3.9473684E-002 3.9627803E+057 -1.3015000E+01 9.6629000E+04 / + PLOG / 7.8947368E-002 1.4157938E+060 -1.3595000E+01 1.0042300E+05 / + PLOG / 1.5789474E-001 1.1694994E+063 -1.4270000E+01 1.0474100E+05 / +C6H3 = C6H2 + H 2.2910000E+010 0.0000000E+00 3.6100000E+04 ! Frank 10.1016/j.proci.2006.07.084 From private communication with H. Wang + + +! =============================================================================== +! Allene/Propyne Reactions +! =============================================================================== + +! if important Kiefer 10.1021/jp963314a + +a-C3H4 = p-C3H4 4.7863009E+048 -1.0000000E+01 8.8685000E+004 ! Miller 10.1021/jp0221082 10 atm + PLOG / 3.9473684E-002 6.0255959E+053 -1.2180000E+01 8.4276000E+04 / ! 30 Torr +! PLOG / 7.8947368E-002 1.2050000E+054 -1.2180000E+01 8.4276000E+04 / ! 60 Torr (estimated k(30 Torr)*2) +! PLOG / 1.5789474E-001 2.4100000E+054 -1.2180000E+01 8.4276000E+04 / ! 120 Torr (estimated k(30 Torr)*4) + PLOG / 1.0000000E+000 7.7624712E+039 -7.8000000E+00 7.8446000E+04 / ! 1 atm + PLOG / 1.0000000E+001 4.7863009E+048 -1.0000000E+01 8.8685000E+04 / ! 10 atm +a-C3H4 = C3H3 + H 5.0120000E+040 -7.9700000E+00 1.0039950E+05 ! Kiefer 10.1021/jp963314a +p-C3H4 = C3H3 + H 5.0120000E+040 -7.7100000E+00 1.0169910E+05 ! Kiefer 10.1021/jp963314a +p-C3H4 + H = C2H2 + CH3 1.3180000E+005 2.5000000E+00 9.9960000E+02 ! Kawano 10.1002/kin.550210805 +a-C3H4 + H = C3H3 + H2 5.0120000E+006 2.0000000E+00 5.9994000E+03 ! Kiefer 10.1021/jp963314a estimate +p-C3H4 + H = C3H3 + H2 1.9950000E+014 0.0000000E+00 1.4999400E+04 ! Kiefer 10.1021/jp963314a estimate +p-C3H4 + C2H3 = C3H3 + C2H4 1.0000000E+012 0.0000000E+00 7.7000000E+03 ! Dagaut 10.1080/00102209008951627 + +!C3H3 + H = C3H2 + H2 2.1400000E+005 2.5200000E+00 7.4530000E+03 ! Curran 10.1016/j.combustflame.2018.08.006 + +! =============================================================================== +! Ethylene Reactions +! =============================================================================== + +! Unimolecular +C2H3 + H (+M) = C2H4 (+M) 6.0800000E+012 2.7000000E-01 2.8000000E+02 ! GRI 3.0 + LOW / 1.4000000E+030 -3.8600000E+00 3.3200000E+03 / + TROE / 7.8200000E-001 2.0750000E+002 2.6630000E+03 6.0950000E+03 / + H2/ 2.000/ AR/ 0.700/ CH4/ 2.000/ +C2H4 (+M) = H2 + H2CC (+M) 8.0000000E+012 4.4000000E-01 8.6770000E+04 ! GRI 3.0 + LOW / 1.5800000E+051 -9.3000000E+00 9.7800000E+04 / + TROE / 7.3450000E-001 1.8000000E+002 1.0350000E+03 5.4170000E+03 / + H2/ 2.000/ AR/ 0.700/ CH4/ 2.000/ + +! RH + R Abstraction +C2H4 + H = C2H3 + H2 5.0706426E+007 1.9300000E+00 1.2952597E+04 ! Slagle 10.1021/jp9606568 +C2H4 + CH3 = C2H3 + CH4 9.7558682E+002 2.9470000E+00 1.5148000E+04 ! Miller 10.1021/jp312712p + DUPLICATE +C2H4 + CH3 = C2H3 + CH4 8.1298902E-005 4.4170000E+00 8.8358000E+03 ! Miller 10.1021/jp312712p + DUPLICATE + +! Radical Addition +CH + CH4 = C2H4 + H 1.3248710E+016 -9.4000000E-01 5.7628924E+01 ! Baulch 10.1063/1.1748524 +CH2(s) + CH3 = C2H4 + H 1.2000000E+013 0.0000000E+00 -5.7000000E+02 ! GRI 3.0 + +! R + R Abstraction +C2H3 + H = H2CC + H2 6.0000000E+013 0.0000000E+00 0.0000000E+00 ! Wang USC Mech II Source: Estimated +C2H3 + CH3 = CH4 + C2H2 3.9200000E+011 0.0000000E+00 0.0000000E+00 ! Tsang 10.1063/1.555759 +C2H3 + C2H3 = C2H2 + C2H4 2.1077493E+013 0.0000000E+00 0.0000000E+00 ! Laufer 10.1021/cr030039x + +! Vinylidene -------------------------------------------------------------------- +C2H2 (+M) = H2CC (+M) 8.0000000E+014 -5.2000000E-01 5.0750000E+04 ! Wang 10.1016/S0009-2614(99)00242-0 Source: RRKM with 97.7 kcal/mol for H2CC + LOW / 2.4500000E+015 -6.4000000E-01 4.9700000E+04 / + H2/ 2.000/ CH4/ 2.000/ C2H2/ 2.500/ C2H4/ 2.500/ +H2CC + H = C2H2 + H 1.0000000E+014 0.0000000E+00 0.0000000E+00 ! Wang 10.1016/S0009-2614(99)00242-0 Source: Estimated +C2H2 + H2CC (+M) = C4H4 (+M) 3.5000000E+005 2.0550000E+00 -2.4000000E+03 ! Wang 10.1016/S0009-2614(99)00242-0 Source: RRKM*0.8 + LOW / 1.4000000E+060 -1.2599000E+01 7.4170000E+03 / + TROE / 9.8000000E-001 5.6000000E+001 5.8000000E+02 4.1640000E+03 / + C2H2/ 3.000/ C2H4/ 3.000/ H2/ 2.000/ +C4H3 + H = C2H2 + H2CC 6.3000000E+025 -3.3400000E+00 1.0014000E+04 ! Wang USC Mech II 1 atm, Source: RRKM WAN/FRE + PLOG / 2.6315789E-002 1.6000000E+019 -1.6000000E+00 2.2200000E+03 / 20 Torr, Source: RRKM WAN/FRE + PLOG / 1.1842105E-001 1.3000000E+020 -1.8500000E+00 2.9600000E+03 / 40 Torr, Source: RRKM WAN/FRE + PLOG / 1.0000000E+000 6.3000000E+025 -3.3400000E+00 1.0014000E+04 / 1 atm, Source: RRKM WAN/FRE + + +! =============================================================================== +! Acetylene Reactions +! =============================================================================== + +! for nC4H5 and iC4H5 benzene 10.1021/jp0675126 + +C2H2 + C2H2 = C4H4 1.5000000E+009 0.0000000E+00 3.7400000E+04 ! Ranzi 10.1021/ef402048q +!C4H4 = C2H2 + C2H2 1.3000000E+015 0.0000000E+00 8.2500000E+04 +C2H2 + C2H2 = C4H2 + H2 1.0000000E+013 0.0000000E+00 6.8200000E+04 ! Colket 10.1016/S0082-0784(88)80317-5 +C4H4 = C4H2 + H2 3.5000000E+011 0.0000000E+00 6.6000000E+04 ! Colket 10.1016/S0082-0784(88)80317-5 +C2H2 + C2H2 = C4H3 + H 2.0000000E+013 0.0000000E+00 8.1500000E+04 ! Gardiner 10.1016/S0082-0784(79)80057-0 +C4H4 = C4H3 + H 3.6820000E+019 -1.0000000E+00 1.1628200E+05 ! Colket 10.1016/S0082-0784(88)80317-5 +C2H3 + C2H = C2H2 + C2H2 3.3000000E+009 0.0000000E+00 -1.9800000E+03 ! Tsang 10.1063/1.555759 +C2H + H2 = H + C2H2 4.9000000E+005 2.5000000E+00 5.6000000E+02 ! Frenklach 10.1016/S0010-2180(97)00068-0 +!C2H2 + H = C2H + H2 5.7000000E+005 1.9000000E+00 3.0259000E+04 ! Kiefer 10.1080/00102209208951815 +C2H + H (+M) = C2H2 (+M) 1.7000000E+017 -1.0000000E+00 0.0000000E+00 ! GRI 3.0 + LOW / 3.7500000E+033 -4.8000000E+00 1.9000000E+03 / + TROE / 6.4640000E-001 1.3200000E+002 1.3150000E+03 5.5660000E+03 / +C2H + C2H2 = C4H3 1.5000000E+010 0.0000000E+00 0.0000000E+00 ! Ranzi 10.1021/ef402048q +!C2H2 + C4H4 = Benzene 6.0000000E+009 0.0000000E+00 3.7400000E+04 ! Colket 10.1016/S0082-0784(88)80317-5 +C2H2 + C2H3 = C4H4 + H 8.0000000E+008 0.0000000E+00 5.0000000E+03 ! Frenklach 10.1016/S0010-2180(97)00068-0 +C2H2 + C4H5 = Benzene + H 5.0000000E+008 0.0000000E+00 5.0000000E+03 ! Frenklach 10.1016/S0010-2180(97)00068-0 +!C2H2 + C8H5 = C10H7 1.0000000E+009 0.0000000E+00 5.0000000E+03 ! Ranzi 10.1016/j.combustflame.2013.02.013 +C2H3 + H = C2H2 + H2 3.1622777E+013 0.0000000E+00 1.4000000E+03 ! Kiefer 10.1080/00102209208951815 +C2H3 = C2H2 + H 1.0000000E+040 -7.2000000E+00 5.0600000E+04 ! Kiefer 10.1080/00102209208951815 TODO: Check +C2H2 +H (+M) = C2H3 (+M) 1.7100000E+010 1.2660000E+00 2.7090000E+03 ! Miller 10.1039/B313645K + LOW / 6.3460000E+031 -4.6640000E+00 3.7800000E+03 / + TROE / 7.8800000E-001 -1.0200000E+004 1.0000000E-30 0.0000000E+00 / + H2/ 2.000/ AR/ 0.700/ CH4/ 2.000/ + + +! =============================================================================== +! Vinylacetylene and Diacetylene Reactions +! =============================================================================== + +C4H4 = C2H + C2H3 1.0000000E+016 0.0000000E+00 1.0500000E+05 ! Colket 10.1016/0010-2180(89)90048-5 +C4H4 + C4H4 = C4H3 + C4H5 5.0000000E+013 0.0000000E+00 8.1500000E+04 ! Ranzi 10.1021/ef402048q +C4H4 + C4H4 = C8H8 1.2000000E+010 0.0000000E+00 3.7400000E+04 ! Ranzi 10.1021/ef402048q due to thermo, only goes forward +C4H4 + C4H4 = C8H6 + H2 1.0000000E+011 0.0000000E+00 4.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H4 + C4H4 = Benzene + C2H2 2.5000000E+011 0.0000000E+00 4.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H5 = H + C4H4 5.0000000E+012 0.0000000E+00 4.4000000E+04 ! Unknown Source +H + C4H4 = C2H4 + C2H 2.0000000E+010 0.0000000E+00 2.0000000E+03 ! Ranzi 10.1021/ef402048q +H + C4H3 = C4H2 + H2 1.0000000E+011 0.0000000E+00 0.0000000E+00 ! Ranzi 10.1021/ef402048q +H + C4H2 = C4H3 2.5000000E+011 0.0000000E+00 3.0160000E+03 ! Klippenstein 10.1021/jp058017x +C6H2 + C2H = C8H2 + H 5.0000000E+009 0.0000000E+00 0.0000000E+00 ! Ranzi 10.1021/ef402048q +!C4H2 + C2H = C6H2 + H 7.5000000E+009 0.0000000E+00 0.0000000E+00 ! JetSurF 2.0 +C4H + H2 = H + C4H2 4.9000000E+005 2.5000000E+00 5.6000000E+02 ! Frenklach 10.1016/S0082-0784(00)80552-4 Estimated from C2H + H2 => H + C2H2 +C6H2 + M = C6H + H + M 5.0000000E+016 0.0000000E+00 8.0066922E+04 ! Frenklach 10.1080/00102208708960325 +C2H2 + C2H = C4H2 + H 9.6000000E+013 0.0000000E+00 0.0000000E+00 ! Frenklach 10.1016/S0010-2180(97)00068-0 +C6H3 + C2H = C4H2 + C4H2 5.5000000E+009 0.0000000E+00 0.0000000E+00 ! Ranzi 10.1021/ef402048q +C4H2 + C4H2 = C6H2 + C2H2 2.0000000E+013 0.0000000E+00 5.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H2 + C4H2 = C8H2 + H2 2.5000000E+011 0.0000000E+00 4.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H2 + C6H2 = C8H2 + C2H2 6.0000000E+012 0.0000000E+00 4.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H2 + C2H2 = C6H2 + H2 1.0000000E+013 0.0000000E+00 6.8125000E+04 ! Ranzi 10.1021/ef402048q +C4H2 + C2H = C6H2 + H 9.6000000E+013 0.0000000E+00 0.0000000E+00 ! Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from C2H2+C2H=C4H2+H +C4H + C2H2 = C6H2 + H 9.6000000E+013 0.0000000E+00 0.0000000E+00 ! Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from C2H2+C2H=C4H2+H +C4H2 = C4H + H 2.2000000E+014 0.0000000E+00 1.1660000E+05 ! Just 10.1016/0010-2180(80)90056-5 +C4H + H (+M) = C4H2 (+M) 1.7000000E+017 -1.0000000E+00 0.0000000E+00 ! Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from GRI3.0 C2H+H(+M) = C2H2(+M) + LOW / 3.7500000E+033 -4.8000000E+00 1.9000000E+03 / + TROE / 6.4640000E-001 1.3200000E+002 1.3150000E+03 5.5660000E+03 / +!C4H2 + M = C4H + H + M 3.6000000E+016 0.0000000E+00 1.0650000E+05 ! PW Estimated from Just C2H2+M = C2H+H+M +C2H2 + C6H2 = C8H2 + H2 5.0000000E+010 0.0000000E+00 4.4000000E+04 ! Kiefer 10.1080/00102209208951815 + +H + H + M = H2 + M 1.0000000E+018 -1.0000000E+00 0.0000000E+00 ! GRI 3.0 + Ar/ 0.63/ H2/ 0.000/ CH4/ 2.000/ + +END \ No newline at end of file diff --git a/Development/Random Testing/mech test/ck2yaml.py b/Development/Random Testing/mech test/ck2yaml.py new file mode 100644 index 0000000..49d4688 --- /dev/null +++ b/Development/Random Testing/mech test/ck2yaml.py @@ -0,0 +1,2198 @@ +#!/usr/bin/env python +# encoding: utf-8 + +# This file is part of Cantera. See License.txt in the top-level directory or +# at https://cantera.org/license.txt for license and copyright information. + +""" +ck2yaml.py: Convert Chemkin-format mechanisms to Cantera YAML input files + +Usage: + ck2yaml [--input=] + [--thermo=] + [--transport=] + [--surface=] + [--name=] + [--extra=] + [--output=] + [--permissive] + [--quiet] + [--no-validate] + [-d | --debug] + +Example: + ck2yaml --input=chem.inp --thermo=therm.dat --transport=tran.dat + +If the output file name is not given, an output file with the same name as the +input file, with the extension changed to '.yaml'. + +An input file containing only species definitions (which can be referenced from +phase definitions in other input files) can be created by specifying only a +thermo file. + +For the case of a surface mechanism, the gas phase input file should be +specified as 'input' and the surface phase input file should be specified as +'surface'. + +The '--permissive' option allows certain recoverable parsing errors (e.g. +duplicate transport data) to be ignored. The '--name=' option +is used to override default phase names (i.e. 'gas'). + +The '--extra=' option takes a YAML file as input. This option can be +used to add to the file description, or to define custom fields that are +included in the YAML output. +""" + +from collections import defaultdict, OrderedDict +import logging +import os.path +import sys +import numpy as np +import re +import itertools +import getopt +import textwrap +from email.utils import formatdate + +try: + import ruamel_yaml as yaml +except ImportError: + from ruamel import yaml + +BlockMap = yaml.comments.CommentedMap + +def FlowMap(*args, **kwargs): + m = yaml.comments.CommentedMap(*args, **kwargs) + m.fa.set_flow_style() + return m + +def FlowList(*args, **kwargs): + lst = yaml.comments.CommentedSeq(*args, **kwargs) + lst.fa.set_flow_style() + return lst + +# Improved float formatting requires Numpy >= 1.14 +if hasattr(np, 'format_float_positional'): + def float2string(data): + if data == 0: + return '0.0' + elif 0.01 <= abs(data) < 10000: + return np.format_float_positional(data, trim='0') + else: + return np.format_float_scientific(data, trim='0') +else: + def float2string(data): + return repr(data) + +def represent_float(self, data): + # type: (Any) -> Any + if data != data: + value = '.nan' + elif data == self.inf_value: + value = '.inf' + elif data == -self.inf_value: + value = '-.inf' + else: + value = float2string(data) + + return self.represent_scalar(u'tag:yaml.org,2002:float', value) + +yaml.RoundTripRepresenter.add_representer(float, represent_float) + +QUANTITY_UNITS = {'MOL': 'mol', + 'MOLE': 'mol', + 'MOLES': 'mol', + 'MOLEC': 'molec', + 'MOLECULES': 'molec'} + +ENERGY_UNITS = {'CAL/': 'cal/mol', + 'CAL/MOL': 'cal/mol', + 'CAL/MOLE': 'cal/mol', + 'EVOL': 'eV', + 'EVOLTS': 'eV', + 'JOUL': 'J/mol', + 'JOULES/MOL': 'J/mol', + 'JOULES/MOLE': 'J/mol', + 'KCAL': 'kcal/mol', + 'KCAL/MOL': 'kcal/mol', + 'KCAL/MOLE': 'kcal/mol', + 'KELV': 'K', + 'KELVIN': 'K', + 'KELVINS': 'K', + 'KJOU': 'kJ/mol', + 'KJOULES/MOL': 'kJ/mol', + 'KJOULES/MOLE': 'kJ/mol'} + +def strip_nonascii(s): + return s.encode('ascii', 'ignore').decode() + + +def compatible_quantities(quantity_basis, units): + if quantity_basis == 'mol': + return 'molec' not in units + elif quantity_basis == 'molec': + return 'molec' in units or 'mol' not in units + else: + raise ValueError('Unknown quantity basis: "{}"'.format(quantity_basis)) + + +class InputError(Exception): + """ + An exception class for exceptional behavior involving Chemkin-format + mechanism files. Pass a string describing the circumstances that caused + the exceptional behavior. + """ + def __init__(self, message, *args, **kwargs): + if args or kwargs: + super().__init__(message.format(*args, **kwargs)) + else: + super().__init__(message) + + +class Species: + def __init__(self, label, sites=None): + self.label = label + self.thermo = None + self.transport = None + self.sites = sites + self.composition = None + self.note = None + + def __str__(self): + return self.label + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('name', node.label), + ('composition', FlowMap(node.composition.items()))]) + if node.thermo: + out['thermo'] = node.thermo + if node.transport: + out['transport'] = node.transport + if node.sites: + out['sites'] = node.sites + if node.note: + out['note'] = node.note + return representer.represent_dict(out) + + +class Nasa7: + """ + Thermodynamic data parameterized as two seven-coefficient NASA + polynomials. + See https://cantera.org/science/science-species.html#the-nasa-7-coefficient-polynomial-parameterization + """ + def __init__(self, *, Tmin, Tmax, Tmid, low_coeffs, high_coeffs, note=''): + self.Tmin = Tmin + self.Tmax = Tmax + self.Tmid = Tmid + self.low_coeffs = low_coeffs + self.high_coeffs = high_coeffs + self.note = note + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('model', 'NASA7')]) + out['temperature-ranges'] = FlowList([node.Tmin, node.Tmid, node.Tmax]) + out['data'] = [FlowList(node.low_coeffs), FlowList(node.high_coeffs)] + if node.note: + note = textwrap.dedent(node.note.rstrip()) + if '\n' in note: + note = yaml.scalarstring.PreservedScalarString(note) + out['note'] = note + return representer.represent_dict(out) + + +class Nasa9: + """ + Thermodynamic data parameterized as any number of nine-coefficient NASA + polynomials. + See https://cantera.org/science/science-species.html#the-nasa-9-coefficient-polynomial-parameterization + + :param data: + List of polynomials, where each polynomial is written as + ``` + [(T_low, T_high), [a_0, a_1, ..., a_8]] + ``` + """ + def __init__(self, *, data, note=''): + self.note = note + self.data = list(sorted(data)) + self.Tranges = [self.data[0][0][0]] + for i in range(1, len(data)): + if abs(self.data[i-1][0][1] - self.data[i][0][0]) > 0.01: + raise ValueError('NASA9 polynomials contain non-adjacent temperature ranges') + self.Tranges.append(self.data[i][0][0]) + self.Tranges.append(self.data[-1][0][1]) + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('model', 'NASA9')]) + out['temperature-ranges'] = FlowList(node.Tranges) + out['data'] = [FlowList(poly) for (trange, poly) in node.data] + if node.note: + out['note'] = node.note + return representer.represent_dict(out) + + +class Reaction: + """ + :param index: + A unique nonnegative integer index + :param reactants: + A list of `(stoichiometry, species name)` tuples + :param products: + A list of `(stoichiometry, species name)` tuples + :param kinetics: + A `KineticsModel` instance which describes the rate constant + :param reversible: + Boolean indicating whether the reaction is reversible + :param duplicate: + Boolean indicating whether the reaction is a known (permitted) duplicate + :param forward_orders: + A dictionary specifying a non-default reaction order (value) for each + specified species (key) + :param third_body: + A string name used for the third-body species written in + pressure-dependent reaction types (usually "M") + """ + + def __init__(self, parser, index=-1, reactants=None, products=None, + kinetics=None, reversible=True, duplicate=False, + forward_orders=None, third_body=None): + self.parser = parser + self.index = index + self.reactants = reactants # list of (stoichiometry, species) tuples + self.products = products # list of (stoichiometry, species) tuples + self.kinetics = kinetics + self.reversible = reversible + self.duplicate = duplicate + self.forward_orders = forward_orders or {} + self.third_body = '' + self.comment = '' + + def _coeff_string(self, coeffs): + L = [] + for stoichiometry, species in coeffs: + if stoichiometry != 1: + L.append('{0} {1}'.format(stoichiometry, species)) + else: + L.append(str(species)) + expression = ' + '.join(L) + expression += self.kinetics.reaction_string_suffix(self.third_body) + return expression + + def __str__(self): + """ + Return a string representation of the reaction, e.g. 'A + B <=> C + D'. + """ + return '{}{}{}'.format(self._coeff_string(self.reactants), + ' <=> ' if self.reversible else ' => ', + self._coeff_string(self.products)) + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('equation', str(node))]) + out.yaml_add_eol_comment('Reaction {}'.format(node.index), 'equation') + if node.duplicate: + out['duplicate'] = True + node.kinetics.reduce(out) + if node.forward_orders: + out['orders'] = FlowMap(node.forward_orders) + if any((float(x) < 0 for x in node.forward_orders.values())): + out['negative-orders'] = True + node.parser.warn('Negative reaction order for reaction {} ({}).'.format( + node.index, str(node))) + reactant_names = {r[1].label for r in node.reactants} + if any((species not in reactant_names for species in node.forward_orders)): + out['nonreactant-orders'] = True + node.parser.warn('Non-reactant order for reaction {} ({}).'.format( + node.index, str(node))) + if node.comment: + comment = textwrap.dedent(node.comment.rstrip()) + if '\n' in comment: + comment = yaml.scalarstring.PreservedScalarString(comment) + out['note'] = comment + return representer.represent_dict(out) + + +class KineticsModel: + """ + A base class for kinetics models + """ + pressure_dependent = None # overloaded in derived classes + + def __init__(self): + self.efficiencies = {} + + def reaction_string_suffix(self, species): + """ + Suffix for reactant and product strings, used for pressure-dependent + reactions + """ + return '' + + def reduce(self, output): + """ + Assign data from this object to the YAML mapping ``output`` + """ + raise InputError('reduce is not implemented for objects of class {}', + self.__class__.__name__) + + +class Arrhenius: + """ + Represent a modified Arrhenius rate. + + :param A: + The pre-exponential factor, given as a tuple consisting of a floating + point value and a units string + :param b: + The temperature exponent + :param Ea: + The activation energy, given as a tuple consisting of a floating + point value and a units string + """ + def __init__(self, A=0.0, b=0.0, Ea=0.0, *, parser): + self.A = A + self.b = b + self.Ea = Ea + self.parser = parser + + def as_yaml(self, extra=()): + out = FlowMap(extra) + if compatible_quantities(self.parser.output_quantity_units, self.A[1]): + out['A'] = self.A[0] + else: + out['A'] = "{0:e} {1}".format(*self.A) + + out['b'] = self.b + + if self.Ea[1] == self.parser.output_energy_units: + out['Ea'] = self.Ea[0] + else: + out['Ea'] = "{0} {1}".format(*self.Ea) + + return out + + +class ElementaryRate(KineticsModel): + """ + A reaction rate described by a single Arrhenius expression. + See https://cantera.org/science/reactions.html#reactions-with-a-pressure-independent-rate + + :param rate: + The Arrhenius expression describing this reaction rate. + """ + pressure_dependent = False + + def __init__(self, rate, **kwargs): + KineticsModel.__init__(self, **kwargs) + self.rate = rate + + def reduce(self, output): + output['rate-constant'] = self.rate.as_yaml() + if self.rate.A[0] < 0: + output['negative-A'] = True + +class SurfaceRate(KineticsModel): + """ + An Arrhenius-like reaction occurring on a surface + See https://cantera.org/science/reactions.html#surface-reactions + + :param rate: + The Arrhenius expression describing this reaction rate. + :param coverages: + A list of tuples where each tuple specifies the coverage dependencies + for a species, in the form `(species_name, a_k, m_k, E_k)` + :param is_sticking: + True if the Arrhenius expression is a parameterization of a sticking + coefficient, rather than the rate constant itself. + :param motz_wise: + True if the sticking coefficient should be translated into a rate + coefficient using the correction factor developed by Motz & Wise for + reactions with high (near-unity) sticking coefficients + """ + pressure_dependent = False + + def __init__(self, *, rate, coverages, is_sticking, motz_wise, **kwargs): + KineticsModel.__init__(self, **kwargs) + self.rate = rate + self.coverages = coverages + self.is_sticking = is_sticking + self.motz_wise = motz_wise + + def reduce(self, output): + if self.is_sticking: + output['sticking-coefficient'] = self.rate.as_yaml() + else: + output['rate-constant'] = self.rate.as_yaml() + + if self.motz_wise is not None: + output['Motz-Wise'] = self.motz_wise + + if self.coverages: + covdeps = BlockMap() + for species,A,m,E in self.coverages: + # Energy units for coverage modification match energy units for + # base reaction + if self.rate.Ea[1] != self.rate.parser.output_energy_units: + E = '{} {}'.format(E, self.rate.Ea[1]) + covdeps[species] = FlowList([A, m, E]) + output['coverage-dependencies'] = covdeps + + +class PDepArrhenius(KineticsModel): + """ + A rate calculated by interpolating between Arrhenius expressions at + various pressures. + See https://cantera.org/science/reactions.html#pressure-dependent-arrhenius-rate-expressions-p-log + + :param pressures: + A list of pressures at which Arrhenius expressions are given. + :param pressure_units: + A string indicating the units used for the pressures + :param arrhenius: + A list of `Arrhenius` objects at each given pressure + """ + pressure_dependent = True + + def __init__(self, *, pressures, pressure_units, arrhenius, **kwargs): + KineticsModel.__init__(self, **kwargs) + self.pressures = pressures + self.pressure_units = pressure_units + self.arrhenius = arrhenius or [] + + def reduce(self, output): + output['type'] = 'pressure-dependent-Arrhenius' + rates = [] + for pressure, arrhenius in zip(self.pressures, self.arrhenius): + rates.append(arrhenius.as_yaml( + [('P', '{0} {1}'.format(pressure, self.pressure_units))])) + output['rate-constants'] = rates + + +class Chebyshev(KineticsModel): + """ + A rate calculated in terms of a bivariate Chebyshev polynomial. + See https://cantera.org/science/reactions.html#chebyshev-reaction-rate-expressions + + :param coeffs: + Matrix of Chebyshev coefficients, dimension N_T by N_P + :param Tmin: + Minimum temperature for which the parameterization is valid + :param Tmax: + Maximum temperature for which the parameterization is valid + :param Pmin: + Minimum pressure for which the parameterization is valid, given as a + `(value, units)` tuple + :param Pmax: + Maximum pressure for which the parameterization is valid, given as a + `(value, units)` tuple + :param quantity_units: + Quantity units for the rate constant + """ + pressure_dependent = True + + def __init__(self, coeffs, *, Tmin, Tmax, Pmin, Pmax, quantity_units, + **kwargs): + KineticsModel.__init__(self, **kwargs) + self.Tmin = Tmin + self.Tmax = Tmax + self.Pmin = Pmin + self.Pmax = Pmax + self.coeffs = coeffs + self.quantity_units = quantity_units + + def reaction_string_suffix(self, species): + return ' (+{})'.format(species if species else 'M') + + def reduce(self, output): + output['type'] = 'Chebyshev' + output['temperature-range'] = FlowList([self.Tmin, self.Tmax]) + output['pressure-range'] = FlowList(['{0} {1}'.format(*self.Pmin), + '{0} {1}'.format(*self.Pmax)]) + if self.quantity_units is not None: + output['units'] = FlowMap([('quantity', self.quantity_units)]) + output['data'] = [FlowList(float(v) for v in row) for row in self.coeffs] + + +class ThreeBody(KineticsModel): + """ + A rate calculated for a reaction which includes a third-body collider. + See https://cantera.org/science/reactions.html#three-body-reactions + + :param high_rate: + The Arrhenius kinetics (high-pressure limit) + :param efficiencies: + A mapping of species names to collider efficiencies + """ + pressure_dependent = True + + def __init__(self, high_rate=None, efficiencies=None, **kwargs): + KineticsModel.__init__(self, **kwargs) + self.high_rate = high_rate + self.efficiencies = efficiencies or {} + + def reaction_string_suffix(self, species): + return ' + M' + + def reduce(self, output): + output['type'] = 'three-body' + output['rate-constant'] = self.high_rate.as_yaml() + if self.high_rate.A[0] < 0: + output['negative-A'] = True + if self.efficiencies: + output['efficiencies'] = FlowMap(self.efficiencies) + + +class Falloff(ThreeBody): + """ + A rate for a pressure-dependent falloff reaction. + See https://cantera.org/science/reactions.html#falloff-reactions + + :param low_rate: + The Arrhenius kinetics at the low-pressure limit + :param high_rate: + The Arrhenius kinetics at the high-pressure limit + :param efficiencies: + A mapping of species names to collider efficiencies + :param F: + Falloff function parameterization + """ + def __init__(self, low_rate=None, F=None, **kwargs): + ThreeBody.__init__(self, **kwargs) + self.low_rate = low_rate + self.F = F + + def reaction_string_suffix(self, species): + return ' (+{})'.format(species) + + def reduce(self, output): + output['type'] = 'falloff' + output['low-P-rate-constant'] = self.low_rate.as_yaml() + output['high-P-rate-constant'] = self.high_rate.as_yaml() + if self.high_rate.A[0] < 0 and self.low_rate.A[0] < 0: + output['negative-A'] = True + if self.F: + self.F.reduce(output) + if self.efficiencies: + output['efficiencies'] = FlowMap(self.efficiencies) + + +class ChemicallyActivated(ThreeBody): + """ + A rate for a chemically-activated reaction. + See https://cantera.org/science/reactions.html#chemically-activated-reactions + + :param low_rate: + The Arrhenius kinetics at the low-pressure limit + :param high_rate: + The Arrhenius kinetics at the high-pressure limit + :param efficiencies: + A mapping of species names to collider efficiencies + :param F: + Falloff function parameterization + """ + def __init__(self, low_rate=None, F=None, **kwargs): + ThreeBody.__init__(self, **kwargs) + self.low_rate = low_rate + self.F = F + + def reaction_string_suffix(self, species): + return ' (+{})'.format(species) + + def reduce(self, output): + output['type'] = 'chemically-activated' + output['low-P-rate-constant'] = self.low_rate.as_yaml() + output['high-P-rate-constant'] = self.high_rate.as_yaml() + if self.high_rate.A[0] < 0 and self.low_rate.A[0] < 0: + output['negative-A'] = True + if self.F: + self.F.reduce(output) + if self.efficiencies: + output['efficiencies'] = FlowMap(self.efficiencies) + + +class Troe: + """ + The Troe falloff function, described with either 3 or 4 parameters. + See https://cantera.org/science/reactions.html#the-troe-falloff-function + """ + def __init__(self, A=0.0, T3=0.0, T1=0.0, T2=None): + self.A = A + self.T3 = T3 + self.T1 = T1 + self.T2 = T2 + + def reduce(self, output): + troe = FlowMap([('A', self.A), ('T3', self.T3), ('T1', self.T1)]) + if self.T2 is not None: + troe['T2'] = self.T2 + output['Troe'] = troe + + +class Sri: + """ + The SRI falloff function, described with either 3 or 5 parameters. + See https://cantera.org/science/reactions.html#the-sri-falloff-function + """ + def __init__(self, *, A, B, C, D=None, E=None): + self.A = A + self.B = B + self.C = C + self.D = D + self.E = E + + def reduce(self, output): + sri = FlowMap([('A', self.A), ('B', self.B), ('C', self.C)]) + if self.D: + sri['D'] = self.D + if self.E: + sri['E'] = self.E + + output['SRI'] = sri + + +class TransportData: + geometry_flags = ['atom', 'linear', 'nonlinear'] + + def __init__(self, label, geometry, well_depth, collision_diameter, + dipole_moment, polarizability, z_rot, note=''): + + try: + geometry = int(geometry) + except ValueError: + raise InputError( + "Bad geometry flag '{}' for species '{}', is the flag a float " + "or character? It should be an integer.", geometry, label) + if geometry not in (0, 1, 2): + raise InputError("Bad geometry flag '{}' for species '{}'", + geometry, label) + + self.geometry = self.geometry_flags[int(geometry)] + self.well_depth = float(well_depth) + self.collision_diameter = float(collision_diameter) + self.dipole_moment = float(dipole_moment) + self.polarizability = float(polarizability) + self.z_rot = float(z_rot) + self.note = note.strip() + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('model', 'gas'), + ('geometry', node.geometry), + ('well-depth', node.well_depth), + ('diameter', node.collision_diameter)]) + if node.dipole_moment: + out['dipole'] = node.dipole_moment + if node.polarizability: + out['polarizability'] = node.polarizability + if node.z_rot: + out['rotational-relaxation'] = node.z_rot + if node.note: + out['note'] = node.note + return representer.represent_dict(out) + + +def fortFloat(s): + """ + Convert a string representation of a floating point value to a float, + allowing for some of the peculiarities of allowable Fortran representations. + """ + return float(s.strip().lower().replace('d', 'e').replace('e ', 'e+')) + + +def get_index(seq, value): + """ + Find the first location in *seq* which contains a case-insensitive, + whitespace-insensitive match for *value*. Returns *None* if no match is + found. + """ + if isinstance(seq, str): + seq = seq.split() + value = value.lower().strip() + for i, item in enumerate(seq): + if item.lower() == value: + return i + return None + + +def contains(seq, value): + if isinstance(seq, str): + return value.lower() in seq.lower() + else: + return get_index(seq, value) is not None + + +class Surface: + def __init__(self, name, site_density): + self.name = name + self.site_density = site_density + self.species_list = [] + self.reactions = [] + + +class Parser: + def __init__(self): + self.processed_units = False + self.energy_units = 'cal/mol' # for the current REACTIONS section + self.output_energy_units = 'cal/mol' # for the output file + self.quantity_units = 'mol' # for the current REACTIONS section + self.output_quantity_units = 'mol' # for the output file + self.motz_wise = None + self.warning_as_error = True + + self.elements = [] + self.element_weights = {} # for custom elements only + self.species_list = [] # bulk species only + self.species_dict = {} # bulk and surface species + self.surfaces = [] + self.reactions = [] + self.header_lines = [] + self.extra = {} # for extra entries + self.files = [] # input file names + + def warn(self, message): + if self.warning_as_error: + raise InputError(message) + else: + logging.warning(message) + + @staticmethod + def parse_composition(elements, nElements, width): + """ + Parse the elemental composition from a 7 or 9 coefficient NASA polynomial + entry. + """ + composition = {} + for i in range(nElements): + symbol = elements[width*i:width*i+2].strip() + count = elements[width*i+2:width*i+width].strip() + if not symbol: + continue + try: + # Convert to float first for cases where ``count`` is a string + # like "2.00". + count = int(float(count)) + if count: + composition[symbol.capitalize()] = count + except ValueError: + pass + return composition + + @staticmethod + def get_rate_constant_units(length_dims, length_units, quantity_dims, + quantity_units, time_dims=1, time_units='s'): + + units = '' + if length_dims: + units += length_units + if length_dims > 1: + units += '^' + str(length_dims) + if quantity_dims: + units += '/' + quantity_units + if quantity_dims > 1: + units += '^' + str(quantity_dims) + if time_dims: + units += '/' + time_units + if time_dims > 1: + units += '^' + str(time_dims) + if units.startswith('/'): + units = '1' + units + return units + + def add_element(self, element_string): + if '/' in element_string: + name, weight, _ = element_string.split('/') + weight = fortFloat(weight) + name = name.capitalize() + self.elements.append(name) + self.element_weights[name] = weight + else: + self.elements.append(element_string.capitalize()) + + def read_NASA7_entry(self, lines, TintDefault, comments): + """ + Read a thermodynamics entry for one species in a Chemkin-format file + (consisting of two 7-coefficient NASA polynomials). Returns the label of + the species, the thermodynamics model as a :class:`Nasa7` object, and + the elemental composition of the species. + + For more details on this format, see `Debugging common errors in CK files + `__. + """ + identifier = lines[0][0:24].split(" ", 1) + species = identifier[0].strip() + + if len(identifier) > 1: + note = identifier[1].strip() + else: + note = '' + + comments = '\n'.join(c.rstrip() for c in comments if c.strip()) + if comments and note: + note = '\n'.join((note, comments)) + elif comments: + note = comments + + # Normal method for specifying the elemental composition + composition = self.parse_composition(lines[0][24:44], 4, 5) + + # Chemkin-style extended elemental composition: additional lines + # indicated by '&' continuation character on preceding lines. Element + # names and abundances are separated by whitespace (not fixed width) + if lines[0].rstrip().endswith('&'): + complines = [] + for i in range(len(lines)-1): + if lines[i].rstrip().endswith('&'): + complines.append(lines[i+1]) + else: + break + lines = [lines[0]] + lines[i+1:] + comp = ' '.join(line.rstrip('&\n') for line in complines).split() + composition = {} + for i in range(0, len(comp), 2): + composition[comp[i].capitalize()] = int(comp[i+1]) + + # Non-standard extended elemental composition data may be located beyond + # column 80 on the first line of the thermo entry + if len(lines[0]) > 80: + elements = lines[0][80:] + composition2 = self.parse_composition(elements, len(elements)//10, 10) + composition.update(composition2) + + if not composition: + raise InputError("Error parsing elemental composition for " + "species '{}'", species) + + # Extract the NASA polynomial coefficients + # Remember that the high-T polynomial comes first! + Tmin = fortFloat(lines[0][45:55]) + Tmax = fortFloat(lines[0][55:65]) + try: + Tint = fortFloat(lines[0][65:75]) + except ValueError: + Tint = TintDefault + + high_coeffs = [fortFloat(lines[i][j:k]) + for i,j,k in [(1,0,15), (1,15,30), (1,30,45), (1,45,60), + (1,60,75), (2,0,15), (2,15,30)]] + low_coeffs = [fortFloat(lines[i][j:k]) + for i,j,k in [(2,30,45), (2,45,60), (2,60,75), (3,0,15), + (3,15,30), (3,30,45), (3,45,60)]] + + # Duplicate the valid set of coefficients if only one range is provided + if all(c == 0 for c in low_coeffs) and Tmin == Tint: + low_coeffs = high_coeffs + elif all(c == 0 for c in high_coeffs) and Tmax == Tint: + high_coeffs = low_coeffs + + # Construct and return the thermodynamics model + thermo = Nasa7(Tmin=Tmin, Tmax=Tmax, Tmid=Tint, + low_coeffs=low_coeffs, high_coeffs=high_coeffs, + note=note) + + return species, thermo, composition + + def read_NASA9_entry(self, entry, comments): + """ + Read a thermodynamics ``entry`` for one species given as one or more + 9-coefficient NASA polynomials, written in the format described in + Appendix A of NASA Reference Publication 1311 (McBride and Gordon, 1996). + Returns the label of the species, the thermodynamics model as a + :class:`Nasa9` object, and the elemental composition of the species + """ + tokens = entry[0].split() + species = tokens[0] + note = ' '.join(tokens[1:]) + N = int(entry[1][:2]) + note2 = entry[1][3:9].strip() + if note and note2: + note = '{0} [{1}]'.format(note, note2) + elif note2: + note = note2 + + comments = '\n'.join(c.rstrip() for c in comments if c.strip()) + if comments and note: + note = '\n'.join((note, comments)) + elif comments: + note = comments + + composition = self.parse_composition(entry[1][10:50], 5, 8) + + polys = [] + try: + for i in range(N): + A, B, C = entry[2+3*i:2+3*(i+1)] + Trange = [fortFloat(A[1:11]), fortFloat(A[11:21])] + coeffs = [fortFloat(B[0:16]), fortFloat(B[16:32]), + fortFloat(B[32:48]), fortFloat(B[48:64]), + fortFloat(B[64:80]), fortFloat(C[0:16]), + fortFloat(C[16:32]), fortFloat(C[48:64]), + fortFloat(C[64:80])] + polys.append((Trange, coeffs)) + except (IndexError, ValueError) as err: + raise InputError('Error while reading thermo entry for species {}:\n{}', + species, err) + + thermo = Nasa9(data=polys, note=note) + + return species, thermo, composition + + def setup_kinetics(self): + # We look for species including the next permissible character. '\n' is + # appended to the reaction string to identify the last species in the + # reaction string. Checking this character is necessary to correctly + # identify species with names ending in '+' or '='. + self.species_tokens = set() + for next_char in ('<', '=', '(', '+', '\n'): + self.species_tokens.update(k + next_char for k in self.species_dict) + self.other_tokens = {'M': 'third-body', 'm': 'third-body', + '(+M)': 'falloff3b', '(+m)': 'falloff3b', + '<=>': 'equal', '=>': 'equal', '=': 'equal', + 'HV': 'photon', 'hv': 'photon'} + self.other_tokens.update(('(+{})'.format(k), 'falloff3b: {}'.format(k)) + for k in self.species_dict) + self.Slen = max(map(len, self.other_tokens)) + + def read_kinetics_entry(self, entry, surface): + """ + Read a kinetics ``entry`` for a single reaction as loaded from a + Chemkin-format file. Returns a :class:`Reaction` object with the + reaction and its associated kinetics. + """ + + # Handle non-default units which apply to this entry + energy_units = self.energy_units + quantity_units = self.quantity_units + if 'units' in entry.lower(): + for units in sorted(QUANTITY_UNITS, key=lambda k: -len(k)): + pattern = re.compile(r'units *\/ *{} *\/'.format(re.escape(units)), + flags=re.IGNORECASE) + m = pattern.search(entry) + if m: + entry = pattern.sub('', entry) + quantity_units = QUANTITY_UNITS[units] + break + + for units in sorted(ENERGY_UNITS, key=lambda k: -len(k)): + pattern = re.compile(r'units *\/ *{} *\/'.format(re.escape(units)), + re.IGNORECASE) + m = pattern.search(entry) + if m: + entry = pattern.sub('', entry) + energy_units = ENERGY_UNITS[units] + break + + lines = entry.strip().splitlines() + + # The first line contains the reaction equation and a set of modified Arrhenius parameters + tokens = lines[0].split() + A = float(tokens[-3]) + b = float(tokens[-2]) + Ea = float(tokens[-1]) + reaction = ''.join(tokens[:-3]) + '\n' + original_reaction = reaction # for use in error messages + + # Identify tokens in the reaction expression in order of + # decreasing length + locs = {} + for i in range(self.Slen, 0, -1): + for j in range(len(reaction)-i+1): + test = reaction[j:j+i] + if test in self.species_tokens: + reaction = reaction[:j] + ' '*(i-1) + reaction[j+i-1:] + locs[j] = test[:-1], 'species' + elif test in self.other_tokens: + reaction = reaction[:j] + '\n'*i + reaction[j+i:] + locs[j] = test, self.other_tokens[test] + + # Anything that's left should be a stoichiometric coefficient or a '+' + # between species + for token in reaction.split(): + j = reaction.find(token) + i = len(token) + reaction = reaction[:j] + ' '*i + reaction[j+i:] + if token == '+': + continue + + try: + locs[j] = int(token), 'coeff' + except ValueError: + try: + locs[j] = float(token), 'coeff' + except ValueError: + raise InputError('Unexpected token "{}" in reaction expression "{}".', + token, original_reaction) + + reactants = [] + products = [] + stoichiometry = 1 + lhs = True + for token, kind in [v for k,v in sorted(locs.items())]: + if kind == 'equal': + reversible = token in ('<=>', '=') + lhs = False + elif kind == 'coeff': + stoichiometry = token + elif lhs: + reactants.append((stoichiometry, token, kind)) + stoichiometry = 1 + else: + products.append((stoichiometry, token, kind)) + stoichiometry = 1 + + if lhs: + raise InputError("Failed to find reactant/product delimiter in reaction string.") + + # Create a new Reaction object for this reaction + reaction = Reaction(reactants=[], products=[], reversible=reversible, + parser=self) + + def parse_expression(expression, dest): + third_body_name = None + third_body = False # simple third body reaction (non-falloff) + photon = False + for stoichiometry, species, kind in expression: + if kind == 'third-body': + third_body = True + third_body_name = 'M' + elif kind == 'falloff3b': + third_body_name = 'M' + elif kind.startswith('falloff3b:'): + third_body_name = kind.split()[1] + elif kind == 'photon': + photon = True + else: + dest.append((stoichiometry, self.species_dict[species])) + + return third_body_name, third_body, photon + + third_body_name_r, third_body, photon_r = parse_expression(reactants, reaction.reactants) + third_body_name_p, third_body, photon_p = parse_expression(products, reaction.products) + + if third_body_name_r != third_body_name_p: + raise InputError('Third bodies do not match: "{}" and "{}" in' + ' reaction entry:\n\n{}', third_body_name_r, third_body_name_p, entry) + + if photon_r: + raise InputError('Reactant photon not supported. ' + 'Found in reaction:\n{}', entry.strip()) + if photon_p and reversible: + self.warn('Found reversible reaction containing a product photon:' + '\n{0}\nIf the "--permissive" option was specified, this will ' + 'be converted to an irreversible reaction with the photon ' + 'removed.'.format(entry.strip())) + reaction.reversible = False + + reaction.third_body = third_body_name_r + + # Determine the appropriate units for k(T) and k(T,P) based on the number of reactants + # This assumes elementary kinetics for all reactions + rStoich = sum(r[0] for r in reaction.reactants) + (1 if third_body else 0) + if rStoich < 1: + raise InputError('No reactant species for reaction {}.', reaction) + + length_dim = 3 * (rStoich - 1) + quantity_dim = rStoich - 1 + kunits = self.get_rate_constant_units(length_dim, 'cm', + quantity_dim, quantity_units) + klow_units = self.get_rate_constant_units(length_dim + 3, 'cm', + quantity_dim + 1, quantity_units) + + # The rest of the first line contains Arrhenius parameters + arrhenius = Arrhenius( + A=(A, kunits), + b=b, + Ea=(Ea, energy_units), + parser=self + ) + + low_rate = None + high_rate = None + falloff = None + pdep_arrhenius = [] + efficiencies = {} + coverages = [] + cheb_coeffs = [] + revReaction = None + is_sticking = None + motz_wise = None + Tmin = Tmax = Pmin = Pmax = None # Chebyshev parameters + degreeT = degreeP = None + + # Note that the subsequent lines could be in any order + for line in lines[1:]: + if not line.strip(): + continue + tokens = line.split('/') + parsed = False + + if 'stick' in line.lower(): + parsed = True + is_sticking = True + + if 'mwon' in line.lower(): + parsed = True + motz_wise = True + + if 'mwoff' in line.lower(): + parsed = True + motz_wise = False + + if 'dup' in line.lower(): + # Duplicate reaction + parsed = True + reaction.duplicate = True + + if 'low' in line.lower(): + # Low-pressure-limit Arrhenius parameters for "falloff" reaction + parsed = True + tokens = tokens[1].split() + low_rate = Arrhenius( + A=(float(tokens[0].strip()), klow_units), + b=float(tokens[1].strip()), + Ea=(float(tokens[2].strip()), energy_units), + parser=self + ) + + elif 'high' in line.lower(): + # High-pressure-limit Arrhenius parameters for "chemically + # activated" reaction + parsed = True + tokens = tokens[1].split() + high_rate = Arrhenius( + A=(float(tokens[0].strip()), kunits), + b=float(tokens[1].strip()), + Ea=(float(tokens[2].strip()), energy_units), + parser=self + ) + # Need to fix units on the base reaction: + arrhenius.A = (arrhenius.A[0], klow_units) + + elif 'rev' in line.lower(): + parsed = True + reaction.reversible = False + tokens = tokens[1].split() + # If the A factor in the rev line is zero, don't create the reverse reaction + if float(tokens[0].strip()) != 0.0: + # Create a reaction proceeding in the opposite direction + revReaction = Reaction(reactants=reaction.products, + products=reaction.reactants, + third_body=reaction.third_body, + reversible=False, + parser=self) + + rev_rate = Arrhenius( + A=(float(tokens[0].strip()), klow_units), + b=float(tokens[1].strip()), + Ea=(float(tokens[2].strip()), energy_units), + parser=self + ) + if third_body: + revReaction.kinetics = ThreeBody(rev_rate) + else: + revReaction.kinetics = ElementaryRate(rev_rate) + + elif 'ford' in line.lower(): + parsed = True + tokens = tokens[1].split() + reaction.forward_orders[tokens[0].strip()] = float(tokens[1]) + + elif 'troe' in line.lower(): + # Troe falloff parameters + parsed = True + tokens = tokens[1].split() + falloff = Troe(A=float(tokens[0].strip()), + T3=float(tokens[1].strip()), + T1=float(tokens[2].strip()), + T2=float(tokens[3].strip()) if len(tokens) > 3 else None) + elif 'sri' in line.lower(): + # SRI falloff parameters + parsed = True + tokens = tokens[1].split() + A = float(tokens[0].strip()) + B = float(tokens[1].strip()) + C = float(tokens[2].strip()) + try: + D = float(tokens[3].strip()) + E = float(tokens[4].strip()) + except (IndexError, ValueError): + D = None + E = None + + if D is None or E is None: + falloff = Sri(A=A, B=B, C=C) + else: + falloff = Sri(A=A, B=B, C=C, D=D, E=E) + + elif 'cov' in line.lower(): + parsed = True + C = tokens[1].split() + coverages.append( + [C[0], fortFloat(C[1]), fortFloat(C[2]), fortFloat(C[3])]) + + elif 'cheb' in line.lower(): + # Chebyshev parameters + parsed = True + tokens = [t.strip() for t in tokens] + if contains(tokens, 'TCHEB'): + index = get_index(tokens, 'TCHEB') + tokens2 = tokens[index+1].split() + Tmin = float(tokens2[0].strip()) + Tmax = float(tokens2[1].strip()) + if contains(tokens, 'PCHEB'): + index = get_index(tokens, 'PCHEB') + tokens2 = tokens[index+1].split() + Pmin = (float(tokens2[0].strip()), 'atm') + Pmax = (float(tokens2[1].strip()), 'atm') + if contains(tokens, 'TCHEB') or contains(tokens, 'PCHEB'): + pass + elif degreeT is None or degreeP is None: + tokens2 = tokens[1].split() + degreeT = int(float(tokens2[0].strip())) + degreeP = int(float(tokens2[1].strip())) + cheb_coeffs.extend([float(t.strip()) for t in tokens2[2:]]) + else: + tokens2 = tokens[1].split() + cheb_coeffs.extend([float(t.strip()) for t in tokens2]) + + elif 'plog' in line.lower(): + # Pressure-dependent Arrhenius parameters + parsed = True + tokens = tokens[1].split() + pdep_arrhenius.append([float(tokens[0].strip()), Arrhenius( + A=(float(tokens[1].strip()), kunits), + b=float(tokens[2].strip()), + Ea=(float(tokens[3].strip()), energy_units), + parser=self + )]) + elif len(tokens) >= 2: + # Assume a list of collider efficiencies + parsed = True + for collider, efficiency in zip(tokens[0::2], tokens[1::2]): + efficiencies[collider.strip()] = float(efficiency.strip()) + + if not parsed: + raise InputError('Unparsable line:\n"""\n{}\n"""', line) + + # Decide which kinetics to keep and store them on the reaction object. + # At most one of the special cases should be true + tests = [cheb_coeffs, pdep_arrhenius, low_rate, high_rate, third_body, + surface] + if sum(bool(t) for t in tests) > 1: + raise InputError('Reaction {} contains parameters for more than ' + 'one reaction type.', original_reaction) + + if cheb_coeffs: + if Tmin is None or Tmax is None: + raise InputError('Missing TCHEB line for reaction {}', reaction) + if Pmin is None or Pmax is None: + raise InputError('Missing PCHEB line for reaction {}', reaction) + if len(cheb_coeffs) != degreeT * degreeP: + raise InputError('Incorrect number of Chebyshev coefficients. ' + 'Expected {}*{} = {} but got {}', degreeT, degreeP, + degreeT * degreeP, len(cheb_coeffs)) + if quantity_units == self.quantity_units: + quantity_units = None + reaction.kinetics = Chebyshev( + Tmin=Tmin, Tmax=Tmax, Pmin=Pmin, Pmax=Pmax, + quantity_units=quantity_units, + coeffs=np.array(cheb_coeffs, np.float64).reshape((degreeT, degreeP))) + elif pdep_arrhenius: + reaction.kinetics = PDepArrhenius( + pressures=[P for P, arrh in pdep_arrhenius], + pressure_units="atm", + arrhenius=[arrh for P, arrh in pdep_arrhenius] + ) + elif low_rate is not None: + reaction.kinetics = Falloff(high_rate=arrhenius, + low_rate=low_rate, + F=falloff, + efficiencies=efficiencies) + elif high_rate is not None: + reaction.kinetics = ChemicallyActivated(high_rate=high_rate, + low_rate=arrhenius, + F=falloff, + efficiencies=efficiencies) + elif third_body: + reaction.kinetics = ThreeBody(high_rate=arrhenius, + efficiencies=efficiencies) + elif reaction.third_body: + raise InputError('Reaction equation implies pressure ' + 'dependence but no alternate rate parameters (i.e. HIGH or ' + 'LOW) were given for reaction {}', reaction) + elif surface: + reaction.kinetics = SurfaceRate(rate=arrhenius, + coverages=coverages, + is_sticking=is_sticking, + motz_wise=motz_wise) + else: + reaction.kinetics = ElementaryRate(arrhenius) + + if revReaction: + revReaction.duplicate = reaction.duplicate + revReaction.kinetics.efficiencies = reaction.kinetics.efficiencies + + return reaction, revReaction + + def load_extra_file(self, path): + """ + Load YAML-formatted entries from ``path`` on disk. + """ + with open(path, 'rt', encoding="utf-8") as stream: + yml = yaml.round_trip_load(stream) + + # do not overwrite reserved field names + reserved = {'generator', 'input-files', 'cantera-version', 'date', + 'units', 'phases', 'species', 'reactions'} + reserved &= set(yml.keys()) + if reserved: + raise InputError("The YAML file '{}' provided as '--extra' input " + "must not redefine reserved field name: " + "'{}'".format(path, reserved)) + + # replace header lines + if 'description' in yml: + if isinstance(yml['description'], str): + if self.header_lines: + self.header_lines += [''] + self.header_lines += yml.pop('description').split('\n') + else: + raise InputError("The alternate description provided in " + "'{}' needs to be a string".format(path)) + + # remainder + self.extra = yml + + def load_chemkin_file(self, path, skip_undeclared_species=True, surface=False): + """ + Load a Chemkin-format input file from ``path`` on disk. + """ + transportLines = [] + self.line_number = 0 + + with open(path, 'r', errors='ignore') as ck_file: + + def readline(): + self.line_number += 1 + line = strip_nonascii(ck_file.readline()) + if '!' in line: + return line.split('!', 1) + elif line: + return line, '' + else: + return None, None + + # @TODO: This loop is a bit of a mess, and could probably be cleaned + # up by refactoring it into a set of methods for processing each + # input file section. + line, comment = readline() + advance = True + inHeader = True + header = [] + indent = 80 + while line is not None: + tokens = line.split() or [''] + if inHeader and not line.strip(): + header.append(comment.rstrip()) + if comment.strip() != '': # skip indent calculation if empty + indent = min(indent, re.search('[^ ]', comment).start()) + + if tokens[0].upper().startswith('ELEM'): + inHeader = False + tokens = tokens[1:] + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('SPEC', 'SPECIES'): + self.warn('"ELEMENTS" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + tokens.pop() + break + + line, comment = readline() + # Normalize custom atomic weights + line = re.sub(r'\s*/\s*([0-9\.EeDd+-]+)\s*/', r'/\1/ ', line) + tokens.extend(line.split()) + + for token in tokens: + if token.upper() == 'END': + break + self.add_element(token) + + elif tokens[0].upper().startswith('SPEC'): + # List of species identifiers + species = tokens[1:] + inHeader = False + comments = {} + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS', 'TRAN', + 'TRANSPORT', 'THER', 'THERMO'): + self.warn('"SPECIES" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + species.pop() + # Fix the case where there THERMO ALL or REAC UNITS + # ends the species section + if (species[-1].upper().startswith('THER') or + species[-1].upper().startswith('REAC')): + species.pop() + break + + line, comment = readline() + comment = comment.strip() + line_species = line.split() + if len(line_species) == 1 and comment: + comments[line_species[0]] = comment + species.extend(line_species) + + for token in species: + if token.upper() == 'END': + break + if token in self.species_dict: + species = self.species_dict[token] + self.warn('Found additional declaration of species {}'.format(species)) + else: + species = Species(label=token) + if token in comments: + species.note = comments[token] + self.species_dict[token] = species + self.species_list.append(species) + + elif tokens[0].upper().startswith('SITE'): + # List of species identifiers for surface species + if '/' in tokens[0]: + surf_name = tokens[0].split('/')[1] + else: + surf_name = 'surface{}'.format(len(self.surfaces)+1) + tokens = tokens[1:] + site_density = None + for token in tokens[:]: + if token.upper().startswith('SDEN/'): + site_density = fortFloat(token.split('/')[1]) + tokens.remove(token) + + if site_density is None: + raise InputError('SITE section defined with no site density') + self.surfaces.append(Surface(name=surf_name, + site_density=site_density)) + surf = self.surfaces[-1] + + inHeader = False + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS', 'THER', + 'THERMO'): + self.warn('"SITE" section implicitly ended by start of ' + 'next section on line {}.'.format(self.line_number)) + advance = False + tokens.pop() + # Fix the case where there THERMO ALL or REAC UNITS + # ends the species section + if (tokens[-1].upper().startswith('THER') or + tokens[-1].upper().startswith('REAC')): + tokens.pop() + break + + line, comment = readline() + tokens.extend(line.split()) + + for token in tokens: + if token.upper() == 'END': + break + if token.count('/') == 2: + # species occupies a specific number of sites + token, sites, _ = token.split('/') + sites = float(sites) + else: + sites = None + if token in self.species_dict: + species = self.species_dict[token] + self.warn('Found additional declaration of species {0}'.format(species)) + else: + species = Species(label=token, sites=sites) + self.species_dict[token] = species + surf.species_list.append(species) + + elif tokens[0].upper().startswith('THER') and contains(line, 'NASA9'): + inHeader = False + entryLength = None + entry = [] + # Gather comments on lines preceding and within this entry + comments = [] + while line is not None and get_index(line, 'END') != 0: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS', 'TRAN', 'TRANSPORT'): + self.warn('"THERMO" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + tokens.pop() + break + + line, comment = readline() + comments.append(comment) + if not line: + continue + + if entryLength is None: + entryLength = 0 + # special case if (redundant) temperature ranges are + # given as the first line + try: + s = line.split() + float(s[0]), float(s[1]), float(s[2]) + continue + except (IndexError, ValueError): + pass + + entry.append(line) + if len(entry) == 2: + entryLength = 2 + 3 * int(line.split()[0]) + + if len(entry) == entryLength: + label, thermo, comp = self.read_NASA9_entry(entry, comments) + comments = [] + entry = [] + if label not in self.species_dict: + if skip_undeclared_species: + logging.info('Skipping unexpected species "{0}" while reading thermodynamics entry.'.format(label)) + continue + else: + # Add a new species entry + species = Species(label=label) + self.species_dict[label] = species + self.species_list.append(species) + else: + species = self.species_dict[label] + + # use the first set of thermo data found + if species.thermo is not None: + self.warn('Found additional thermo entry for species {0}. ' + 'If --permissive was given, the first entry is used.'.format(label)) + else: + species.thermo = thermo + species.composition = comp + + elif tokens[0].upper().startswith('THER'): + # List of thermodynamics (hopefully one per species!) + inHeader = False + line, comment = readline() + if line is not None and get_index(line, 'END') is None: + TintDefault = float(line.split()[1]) + thermo = [] + current = [] + # Gather comments on lines preceding and within this entry + comments = [comment] + while line is not None and get_index(line, 'END') != 0: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS', 'TRAN', 'TRANSPORT'): + self.warn('"THERMO" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + tokens.pop() + break + + if comment: + current.append('!'.join((line, comment))) + else: + current.append(line) + if len(line) >= 80 and line[79] in ['1', '2', '3', '4']: + thermo.append(line) + if line[79] == '4': + try: + label, thermo, comp = self.read_NASA7_entry(thermo, TintDefault, comments) + except Exception as e: + error_line_number = self.line_number - len(current) + 1 + error_entry = ''.join(current).rstrip() + logging.info( + 'Error while reading thermo entry starting on line {0}:\n' + '"""\n{1}\n"""'.format(error_line_number, error_entry) + ) + raise + + if label not in self.species_dict: + if skip_undeclared_species: + logging.info('Skipping unexpected species "{0}" while reading thermodynamics entry.'.format(label)) + thermo = [] + line, comment = readline() + current = [] + comments = [comment] + continue + else: + # Add a new species entry + species = Species(label=label) + self.species_dict[label] = species + self.species_list.append(species) + else: + species = self.species_dict[label] + + # use the first set of thermo data found + if species.thermo is not None: + self.warn('Found additional thermo entry for species {0}. ' + 'If --permissive was given, the first entry is used.'.format(label)) + else: + species.thermo = thermo + species.composition = comp + + thermo = [] + current = [] + comments = [] + elif thermo and thermo[-1].rstrip().endswith('&'): + # Include Chemkin-style extended elemental composition + thermo.append(line) + line, comment = readline() + comments.append(comment) + + elif tokens[0].upper().startswith('REAC'): + # Reactions section + inHeader = False + for token in tokens[1:]: + token = token.upper() + if token in ENERGY_UNITS: + self.energy_units = ENERGY_UNITS[token] + if not self.processed_units: + self.output_energy_units = ENERGY_UNITS[token] + elif token in QUANTITY_UNITS: + self.quantity_units = QUANTITY_UNITS[token] + if not self.processed_units: + self.output_quantity_units = QUANTITY_UNITS[token] + elif token == 'MWON': + self.motz_wise = True + elif token == 'MWOFF': + self.motz_wise = False + else: + raise InputError("Unrecognized token on REACTIONS line, {0!r}", token) + + self.processed_units = True + + kineticsList = [] + commentsList = [] + startLines = [] + kinetics = '' + comments = '' + + line, comment = readline() + if surface: + reactions = self.surfaces[-1].reactions + else: + reactions = self.reactions + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('TRAN', 'TRANSPORT'): + self.warn('"REACTIONS" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + break + + lineStartsWithComment = not line and comment + line = line.rstrip() + comment = comment.rstrip() + + if '=' in line and not lineStartsWithComment: + # Finish previous record + if comment: + # End of line comment belongs with this reaction + comments += comment + '\n' + comment = '' + kineticsList.append(kinetics) + commentsList.append(comments) + startLines.append(self.line_number) + kinetics = '' + comments = '' + + if line.strip(): + kinetics += line + '\n' + if comment: + comments += comment + '\n' + + line, comment = readline() + + # Don't forget the last reaction! + if kinetics.strip() != '': + kineticsList.append(kinetics) + commentsList.append(comments) + + # We don't actually know whether comments belong to the + # previous or next reaction, but to keep them positioned + # correctly, we associate them with the next reaction. A + # comment after the last reaction is associated with that + # reaction + if kineticsList and kineticsList[0] == '': + kineticsList.pop(0) + final_comment = commentsList.pop() + if final_comment and commentsList[-1]: + commentsList[-1] = commentsList[-1].rstrip() + '\n' + final_comment + elif final_comment: + commentsList[-1] = final_comment + + self.setup_kinetics() + for kinetics, comment, line_number in zip(kineticsList, commentsList, startLines): + try: + reaction, revReaction = self.read_kinetics_entry(kinetics, surface) + except Exception as e: + self.line_number = line_number + logging.info('Error reading reaction starting on ' + 'line {0}:\n"""\n{1}\n"""'.format( + line_number, kinetics.rstrip())) + raise + reaction.line_number = line_number + reaction.comment = comment + reactions.append(reaction) + if revReaction is not None: + revReaction.line_number = line_number + reactions.append(revReaction) + + elif tokens[0].upper().startswith('TRAN'): + inHeader = False + line, comment = readline() + transport_start_line = self.line_number + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS'): + self.warn('"TRANSPORT" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + tokens.pop() + break + + if comment: + transportLines.append('!'.join((line, comment))) + else: + transportLines.append(line) + line, comment = readline() + + elif line.strip(): + raise InputError('Section starts with unrecognized keyword' + '\n"""\n{}\n"""', line.rstrip()) + + if advance: + line, comment = readline() + else: + advance = True + + for h in header: + self.header_lines.append(h[indent:]) + + self.check_duplicate_reactions() + + for index, reaction in enumerate(self.reactions): + reaction.index = index + 1 + + if transportLines: + self.parse_transport_data(transportLines, path, transport_start_line) + + def check_duplicate_reactions(self): + """ + Check for marked (and unmarked!) duplicate reactions. Raise exception + for unmarked duplicate reactions. + + Pressure-independent and pressure-dependent reactions are treated as + different, so they don't need to be marked as duplicate. + """ + possible_duplicates = defaultdict(list) + for r in self.reactions: + k = (tuple(r.reactants), tuple(r.products), r.kinetics.pressure_dependent) + possible_duplicates[k].append(r) + + for reactions in possible_duplicates.values(): + for r1,r2 in itertools.combinations(reactions, 2): + if r1.duplicate and r2.duplicate: + pass # marked duplicate reaction + elif (type(r1.kinetics) == ThreeBody and + type(r2.kinetics) != ThreeBody): + pass + elif (type(r1.kinetics) != ThreeBody and + type(r2.kinetics) == ThreeBody): + pass + elif (r1.third_body.upper() == 'M' and + r1.kinetics.efficiencies.get(r2.third_body) == 0): + pass # explicit zero efficiency + elif (r2.third_body.upper() == 'M' and + r2.kinetics.efficiencies.get(r1.third_body) == 0): + pass # explicit zero efficiency + elif r1.third_body != r2.third_body: + pass # distinct third bodies + else: + raise InputError( + 'Encountered unmarked duplicate reaction {} ' + '(See lines {} and {} of the input file.).', + r1, r1.line_number, r2.line_number) + + def parse_transport_data(self, lines, filename, line_offset): + """ + Parse the Chemkin-format transport data in ``lines`` (a list of strings) + and add that transport data to the previously-loaded species. + """ + + for i,line in enumerate(lines): + original_line = line + line = line.strip() + if not line or line.startswith('!'): + continue + if get_index(line, 'END') == 0: + break + + if '!' in line: + line, comment = line.split('!', 1) + else: + comment = '' + + data = line.split() + + speciesName = data[0] + if speciesName in self.species_dict: + if len(data) != 7: + raise InputError('Unable to parse line {} of {}:\n"""\n{}"""\n' + '6 transport parameters expected, but found {}.', + line_offset + i, filename, original_line, len(data)-1) + + if self.species_dict[speciesName].transport is None: + self.species_dict[speciesName].transport = TransportData(*data, note=comment) + else: + self.warn('Ignoring duplicate transport data' + ' for species "{}" on line {} of "{}".'.format( + speciesName, line_offset + i, filename)) + + + def write_yaml(self, name='gas', out_name='mech.yaml'): + emitter = yaml.YAML() + emitter.width = 70 + + emitter.register_class(Species) + emitter.register_class(Nasa7) + emitter.register_class(Nasa9) + emitter.register_class(TransportData) + emitter.register_class(Reaction) + + with open(out_name, 'w') as dest: + have_transport = True + for s in self.species_list: + if not s.transport: + have_transport = False + + surface_names = [] + n_reacting_phases = 0 + if self.reactions: + n_reacting_phases += 1 + for surf in self.surfaces: + surface_names.append(surf.name) + if surf.reactions: + n_reacting_phases += 1 + + # Write header lines + desc = '\n'.join(line.rstrip() for line in self.header_lines) + desc = desc.strip('\n') + desc = textwrap.dedent(desc) + if desc.strip(): + emitter.dump({'description': yaml.scalarstring.PreservedScalarString(desc)}, dest) + + # Additional information regarding conversion + files = [os.path.basename(f) for f in self.files] + metadata = BlockMap([ + ('generator', 'ck2yaml'), + ('input-files', FlowList(files)), + ('cantera-version', '2.5.0a4'), + ('date', formatdate(localtime=True)), + ]) + if desc.strip(): + metadata.yaml_set_comment_before_after_key('generator', before='\n') + emitter.dump(metadata, dest) + + # Write extra entries + if self.extra: + extra = BlockMap(self.extra) + key = list(self.extra.keys())[0] + extra.yaml_set_comment_before_after_key(key, before='\n') + emitter.dump(extra, dest) + + units = FlowMap([('length', 'cm'), ('time', 's')]) + units['quantity'] = self.output_quantity_units + units['activation-energy'] = self.output_energy_units + units_map = BlockMap([('units', units)]) + units_map.yaml_set_comment_before_after_key('units', before='\n') + emitter.dump(units_map, dest) + + phases = [] + reactions = [] + if name is not None: + phase = BlockMap() + phase['name'] = name + phase['thermo'] = 'ideal-gas' + phase['elements'] = FlowList(self.elements) + phase['species'] = FlowList(S.label for S in self.species_list) + if self.reactions: + phase['kinetics'] = 'gas' + if n_reacting_phases == 1: + reactions.append(('reactions', self.reactions)) + else: + rname = '{}-reactions'.format(name) + phase['reactions'] = [rname] + reactions.append((rname, self.reactions)) + if have_transport: + phase['transport'] = 'mixture-averaged' + phase['state'] = FlowMap([('T', 300.0), ('P', '1 atm')]) + phases.append(phase) + + for surf in self.surfaces: + # Write definitions for surface phases + phase = BlockMap() + phase['name'] = surf.name + phase['thermo'] = 'ideal-surface' + phase['elements'] = FlowList(self.elements) + phase['species'] = FlowList(S.label for S in surf.species_list) + phase['site-density'] = surf.site_density + if self.motz_wise is not None: + phase['Motz-Wise'] = self.motz_wise + if surf.reactions: + phase['kinetics'] = 'surface' + if n_reacting_phases == 1: + reactions.append(('reactions', surf.reactions)) + else: + rname = '{}-reactions'.format(surf.name) + phase['reactions'] = [rname] + reactions.append((rname, surf.reactions)) + phase['state'] = FlowMap([('T', 300.0), ('P', '1 atm')]) + phases.append(phase) + + if phases: + phases_map = BlockMap([('phases', phases)]) + phases_map.yaml_set_comment_before_after_key('phases', before='\n') + emitter.dump(phases_map, dest) + + # Write data on custom elements + if self.element_weights: + elements = [] + for name, weight in sorted(self.element_weights.items()): + E = BlockMap([('symbol', name), ('atomic-weight', weight)]) + elements.append(E) + elementsMap = BlockMap([('elements', elements)]) + elementsMap.yaml_set_comment_before_after_key('elements', before='\n') + emitter.dump(elementsMap, dest) + + # Write the individual species data + all_species = list(self.species_list) + for species in all_species: + if species.composition is None: + raise InputError('No thermo data found for ' + 'species {!r}'.format(species.label)) + + for surf in self.surfaces: + all_species.extend(surf.species_list) + speciesMap = BlockMap([('species', all_species)]) + speciesMap.yaml_set_comment_before_after_key('species', before='\n') + emitter.dump(speciesMap, dest) + + # Write the reactions section(s) + for label, R in reactions: + reactionsMap = BlockMap([(label, R)]) + reactionsMap.yaml_set_comment_before_after_key(label, before='\n') + emitter.dump(reactionsMap, dest) + + # Names of surface phases need to be returned so they can be imported as + # part of mechanism validation + return surface_names + + @staticmethod + def convert_mech(input_file, thermo_file=None, transport_file=None, + surface_file=None, phase_name='gas', extra_file=None, + out_name=None, quiet=False, permissive=None): + + parser = Parser() + if quiet: + logging.basicConfig(level=logging.ERROR) + else: + logging.basicConfig(level=logging.INFO) + + if permissive is not None: + parser.warning_as_error = not permissive + + if input_file: + parser.files.append(input_file) + input_file = os.path.expanduser(input_file) + if not os.path.exists(input_file): + raise IOError('Missing input file: {0!r}'.format(input_file)) + try: + # Read input mechanism files + parser.load_chemkin_file(input_file) + except Exception as err: + logging.warning("\nERROR: Unable to parse '{0}' near line {1}:\n{2}\n".format( + input_file, parser.line_number, err)) + raise + else: + phase_name = None + + if thermo_file: + parser.files.append(thermo_file) + thermo_file = os.path.expanduser(thermo_file) + if not os.path.exists(thermo_file): + raise IOError('Missing thermo file: {0!r}'.format(thermo_file)) + try: + parser.load_chemkin_file(thermo_file, + skip_undeclared_species=bool(input_file)) + except Exception: + logging.warning("\nERROR: Unable to parse '{0}' near line {1}:\n".format( + thermo_file, parser.line_number)) + raise + + if transport_file: + parser.files.append(transport_file) + transport_file = os.path.expanduser(transport_file) + if not os.path.exists(transport_file): + raise IOError('Missing transport file: {0!r}'.format(transport_file)) + with open(transport_file, 'r', errors='ignore') as f: + lines = [strip_nonascii(line) for line in f] + parser.parse_transport_data(lines, transport_file, 1) + + # Transport validation: make sure all species have transport data + for s in parser.species_list: + if s.transport is None: + raise InputError("No transport data for species '{}'.", s) + + if surface_file: + parser.files.append(surface_file) + surface_file = os.path.expanduser(surface_file) + if not os.path.exists(surface_file): + raise IOError('Missing input file: {0!r}'.format(surface_file)) + try: + # Read input mechanism files + parser.load_chemkin_file(surface_file, surface=True) + except Exception as err: + logging.warning("\nERROR: Unable to parse '{0}' near line {1}:\n{2}\n".format( + surface_file, parser.line_number, err)) + raise + + if extra_file: + parser.files.append(extra_file) + extra_file = os.path.expanduser(extra_file) + if not os.path.exists(extra_file): + raise IOError('Missing input file: {0!r}'.format(extra_file)) + try: + # Read input mechanism files + parser.load_extra_file(extra_file) + except Exception as err: + logging.warning("\nERROR: Unable to parse '{0}':\n{1}\n".format( + extra_file, err)) + raise + + if out_name: + out_name = os.path.expanduser(out_name) + else: + out_name = os.path.splitext(input_file)[0] + '.yaml' + + # Write output file + surface_names = parser.write_yaml(name=phase_name, out_name=out_name) + if not quiet: + nReactions = len(parser.reactions) + sum(len(surf.reactions) for surf in parser.surfaces) + print('Wrote YAML mechanism file to {0!r}.'.format(out_name)) + print('Mechanism contains {0} species and {1} reactions.'.format(len(parser.species_list), nReactions)) + return surface_names + + +def convert_mech(input_file, thermo_file=None, transport_file=None, + surface_file=None, phase_name='gas', extra_file=None, + out_name=None, quiet=False, permissive=None): + return Parser.convert_mech(input_file, thermo_file, transport_file, surface_file, + phase_name, extra_file, out_name, quiet, permissive) + +def main(argv): + + longOptions = ['input=', 'thermo=', 'transport=', 'surface=', 'name=', + 'extra=', 'output=', 'permissive', 'help', 'debug', 'quiet', + 'no-validate', 'id='] + + try: + optlist, args = getopt.getopt(argv, 'dh', longOptions) + options = dict() + for o,a in optlist: + options[o] = a + + if args: + raise getopt.GetoptError('Unexpected command line option: ' + + repr(' '.join(args))) + + except getopt.GetoptError as e: + print('ck2yaml.py: Error parsing arguments:') + print(e) + print('Run "ck2yaml.py --help" to see usage help.') + sys.exit(1) + + if not options or '-h' in options or '--help' in options: + print(__doc__) + sys.exit(0) + + input_file = options.get('--input') + thermo_file = options.get('--thermo') + permissive = '--permissive' in options + quiet = '--quiet' in options + transport_file = options.get('--transport') + surface_file = options.get('--surface') + + if '--id' in options: + phase_name = options.get('--id', 'gas') + logging.warning("\nFutureWarning: " + "Option '--id=...' will be replaced by '--name=...'") + else: + phase_name = options.get('--name', 'gas') + + if not input_file and not thermo_file: + print('At least one of the arguments "--input=..." or "--thermo=..."' + ' must be provided.\nRun "ck2yaml.py --help" to see usage help.') + sys.exit(1) + + extra_file = options.get('--extra') + + if '--output' in options: + out_name = options['--output'] + if not out_name.endswith('.yaml') and not out_name.endswith('.yml'): + out_name += '.yaml' + elif input_file: + out_name = os.path.splitext(input_file)[0] + '.yaml' + else: + out_name = os.path.splitext(thermo_file)[0] + '.yaml' + + surfaces = Parser.convert_mech(input_file, thermo_file, transport_file, + surface_file, phase_name, extra_file, + out_name, quiet, permissive) + + # Do full validation by importing the resulting mechanism + if not input_file: + # Can't validate input files that don't define a phase + return + + if '--no-validate' in options: + return + + try: + import cantera as ct + except ImportError: + print('WARNING: Unable to import Cantera Python module. Output ' + 'mechanism has not been validated') + sys.exit(0) + + try: + print('Validating mechanism...', end='') + gas = ct.Solution(out_name) + for surf_name in surfaces: + phase = ct.Interface(out_name, surf_name, [gas]) + print('PASSED.') + except RuntimeError as e: + print('FAILED.') + print(e) + sys.exit(1) + + +def script_entry_point(): + main(sys.argv[1:]) + +if __name__ == '__main__': + main(sys.argv[1:]) diff --git a/Development/Random Testing/mech test/generated_mech.yaml b/Development/Random Testing/mech test/generated_mech.yaml new file mode 100644 index 0000000..a5a87c2 --- /dev/null +++ b/Development/Random Testing/mech test/generated_mech.yaml @@ -0,0 +1,1126 @@ +description: |- + Based on Styrene (2015) + +generator: ck2yaml +input-files: [Styrene v0.3.0 - 120 torr.mech, Styrene mech.therm] +cantera-version: 2.5.0a4 +date: Sun, 31 May 2020 00:54:53 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [C, H, O, Ar, Kr, Ne] + species: [C12H10, C12H8, C8H8, aC8H7, bC8H7, oC8H7, C8H2, C8H6, 15HD, + 34DMCB, Fulvene, Benzene, 13HD5Y, 12HD5Y, 2E13BD, C6H5, cisC6H4, oC6H4, + C6H3, C6H2, C6H, C4H5, C4H4, C4H3, C4H2, C4H, C4, a-C3H4, p-C3H4, C3H3, + C3H2, C2H4, C2H3, C2H2, H2CC, C2H, CH4, CH3, CH2(s), CH, H2, H, Ar, + Kr, Ne] + kinetics: gas + state: {T: 300.0, P: 1 atm} + +species: +- name: C12H10 + composition: {C: 12, H: 10} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.194600056, 0.0535259888, 8.55000841e-05, -1.63903525e-07, 7.29975666e-11, + 1.90021492e+04, 27.2148992] + - [22.896362, 0.0368453189, -1.35016357e-05, 2.20802787e-09, -1.33358137e-13, + 1.07395923e+04, -100.509573] + note: biphenyl g 8/00 + note: biphenyl ZUOUZKKEUPVFJK-UHFFFAOYSA-N InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H +- name: C12H8 + composition: {C: 12, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.926510662, 0.0529144662, 7.56324038e-05, -1.51364316e-07, 6.81452776e-11, + 4.77004412e+04, 30.6183525] + - [21.4943346, 0.0331238854, -1.20651081e-05, 1.96677465e-09, -1.18566034e-13, + 3.97273863e+04, -94.6644256] + note: biphenylen T 8/14 + note: biphenylene +- name: C8H8 + composition: {C: 8, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.12656107, 0.031704488, 7.38511452e-05, -1.29131757e-07, 5.65307288e-11, + 1.57676346e+04, 22.5936971] + - [15.582012, 0.0266093018, -9.5614487e-06, 1.54378205e-09, -9.24814823e-14, + 1.03197319e+04, -59.8622481] + note: styrene T12/10 + note: styrene PPBRXRYQALVLMV-UHFFFAOYSA-N InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H/1H2 +- name: aC8H7 + composition: {C: 8, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.595576002, 0.0431715811, 3.39695049e-05, -8.55153149e-08, 4.02634981e-11, + 4.19756314e+04, 25.701156] + - [16.1678053, 0.0234869894, -8.45465097e-06, 1.36664033e-09, -8.19389188e-14, + 3.67356818e+04, -59.8456163] + note: a-styryl T12/07 + note: alpha-styryl HVOAOEQOQJYIGP-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h3-7H/1H2 +- name: bC8H7 + composition: {C: 8, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.27867885, 0.0412517677, 4.27417783e-05, -9.66212597e-08, 4.47818574e-11, + 4.52024803e+04, 27.0544015] + - [16.0668682, 0.0235522834, -8.47352807e-06, 1.36928204e-09, -8.20829942e-14, + 3.98109546e+04, -60.1469382] + note: b-styryl T12/07 + note: beta-styryl XXZXPSKZWQWGKG-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h1-7H +- name: oC8H7 + composition: {C: 8, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.17830774, 0.0340765502, 5.8506553e-05, -1.10953244e-07, 4.95222636e-11, + 4.61414992e+04, 23.6053284] + - [15.7334515, 0.0238965492, -8.60829763e-06, 1.39223384e-09, -8.35065775e-14, + 4.08827573e+04, -58.2476667] + note: C6H4CH=CH2 T12/07 + note: styrene-2-ylradical YQFQMJCKLXLQOX-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h2-6H/1H2 +- name: C8H2 + composition: {C: 8, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.326701608, 0.0943328676, -1.72876384e-04, 1.56816538e-07, -5.40488426e-11, + 1.05392079e+05, 22.032212] + - [16.3586996, 0.0108592595, -3.91654796e-06, 6.34107033e-10, -3.80413156e-14, + 1.02366984e+05, -55.6746562] + note: linear T11/07 + note: tetracetylene CDGAYCHXIBGGNI-UHFFFAOYSA-N InChI=1S/C8H2/c1-3-5-7-8-6-4-2/h1-2H +- name: C8H6 + composition: {C: 8, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2.74707918, 0.0778284438, -6.69709932e-05, 2.37972496e-08, -8.43279765e-13, + 3.61131008e+04, 35.4221257] + - [16.3582907, 0.0211974105, -7.65817215e-06, 1.24134505e-09, -7.4532796e-14, + 3.1037534e+04, -62.2520227] + note: Phenylacetyl T12/06 + note: phenylacetylene UEXCJVNBTNXOEH-UHFFFAOYSA-N InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1/3-7H +- name: 15HD + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 898.15, 3000.0] + data: + - [1.17107187, 0.0501491805, -3.65578933e-05, 1.09324934e-08, 5.4874262e-15, + 4.83567094e+04, 20.353528] + - [7.03617232, 0.0308304983, -1.56559924e-05, 3.8529936e-09, -3.72307052e-13, + 4.70288546e+04, -8.83937043] + note: |- + 1,5-hexadiyne + ATcT 2/21/2020 + note: 1,5-hexadiyne YFIBSNDOVCWPBL-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2 +- name: 34DMCB + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 904.14, 3000.0] + data: + - [-2.16685517, 0.056010062, -3.33294848e-05, -1.18423724e-11, 5.25358303e-12, + 3.94422124e+04, 32.5376675] + - [5.98209397, 0.0331734439, -1.73680684e-05, 4.38640389e-09, -4.33142339e-13, + 3.74285327e+04, -8.94212746] + note: |- + 3,4-dimethylenec + ATcT 2/21/2020 + note: 3,4-dimethylenecyclobutene WHCRVRGGFVUMOK-UHFFFAOYSA-N InChI=1S/C6H6/c1-5-3-4-6(5)2/h3-4H,1-2H2 +- name: Fulvene + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 884.56, 3000.0] + data: + - [-3.98662925, 0.0602892716, -3.67043816e-05, -3.2533672e-11, 6.05151614e-12, + 2.64595517e+04, 41.6277071] + - [4.57626928, 0.0357844055, -1.92593524e-05, 4.9909995e-09, -5.04211214e-13, + 2.43885046e+04, -1.77678175] + note: |- + hihosilver + ATcT 2/21/2020 skips before + note: fulvene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +- name: Benzene + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 894.1, 3000.0] + data: + - [-3.07380826, 0.0460607126, 1.90700171e-08, -3.59248411e-08, 1.83094104e-11, + 8927.81957, 36.4318638] + - [3.71970092, 0.0367098514, -1.95969797e-05, 5.02685209e-09, -5.02544326e-13, + 6872.01291, -0.285622592] + note: ATcT 2/21/2020 + note: benzene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +- name: 13HD5Y + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 917.79, 3000.0] + data: + - [-1.96454869e-04, 0.0507304337, -2.97219662e-05, -3.85149944e-12, + 4.64902488e-12, 3.96487542e+04, 26.1371579] + - [8.28838349, 0.0273908462, -1.24784121e-05, 2.65868865e-09, -2.14774317e-13, + 3.75890624e+04, -16.0722597] + note: |- + 1,3-hexadiene-5- + ATcT 2/21/2020 + note: 1,3-hexadiene-5-yne OGWJYLKDZYZYBA-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1,4-6H,2H2 +- name: 12HD5Y + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 959.81, 3000.0] + data: + - [-0.400669431, 0.0582773435, -5.28777031e-05, 2.59740053e-08, -5.19674796e-12, + 4.84342359e+04, 28.5441299] + - [6.75018002, 0.0316900448, -1.6343208e-05, 4.0778114e-09, -3.98800682e-13, + 4.69133276e+04, -6.43289287] + note: |- + 1,2-hexadiene-5- + ATcT 2/21/2020 + note: 1,2-hexadiene-5-yne BIFVSVOAVBNUKC-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1,6H,2,5H2 +- name: 2E13BD + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 908.4, 3000.0] + data: + - [-2.67231564, 0.0692366412, -6.04538826e-05, 2.01917811e-08, 3.40771673e-15, + 4.03221548e+04, 36.2773943] + - [11.1158149, 0.0238421868, -1.07996778e-05, 2.32643921e-09, -1.93486446e-13, + 3.71852358e+04, -32.3962818] + note: |- + 2-ethynyl-1,3-bu + ATcT 2/21/2020 + note: 2-ethynyl-1,3-butadiene MDCQHVMMIFCHAK-UHFFFAOYSA-N InChI=1S/C6H6/c1-4-6(3)5-2/h1,5H,2-3H2 +- name: C6H5 + composition: {C: 6, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.491024498, 0.0172669813, 7.02556406e-05, -1.13389805e-07, 4.89202543e-11, + 3.9234051e+04, 24.2505364] + - [10.9540673, 0.0182072569, -6.63331157e-06, 1.0812569e-09, -6.51736617e-14, + 3.51098413e+04, -36.4320659] + note: phenyl radi T07/10 + note: phenyl CIUQDSCDWFSTQR-UHFFFAOYSA-N InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H +- name: cisC6H4 + composition: {C: 6, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.436293187, 0.0612732353, -7.68492543e-05, 5.18458875e-08, -1.40527024e-11, + 6.10383325e+04, 25.3964956] + - [12.2388926, 0.0136279082, -4.80715345e-06, 7.6674664e-10, -4.5521064e-14, + 5.81401255e+04, -37.0117245] + note: cis-1,5 A02/05 + note: (Z)-hex-3-en-1/5-diyne KIWAUQFHKHLABA-WAYWQWQTSA-N InChI=1S/C6H4/c1-3-5-6-4-2/h1-2/5-6H/b6-5- +- name: oC6H4 + composition: {C: 6, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.721604591, 0.0247976151, 3.16372209e-05, -6.53230986e-08, 2.96082142e-11, + 5.3979798e+04, 21.6733825] + - [10.5707063, 0.0156860613, -5.68267148e-06, 9.22956737e-10, -5.54966417e-14, + 5.04976657e+04, -33.2563927] + note: o-benzyne A02/05 + note: o-benzyne KLYCPFXDDDMZNQ-UHFFFAOYSA-N InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H +- name: C6H3 + composition: {C: 6, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.50089155, 0.0545901804, -7.88221454e-05, 6.27969099e-08, -2.00768594e-11, + 8.4913351e+04, 17.6237455] + - [12.0132339, 0.0114461128, -4.0888404e-06, 6.57753914e-10, -3.92832116e-14, + 8.25892145e+04, -33.51187] + note: CH2=C=C=C=C=CT10/11 + note: HCCCHCCCH (linear) Using + CH2=C=C=C=C=CH* from Burcat +- name: C6H2 + composition: {C: 6, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.59440801, 0.0746613698, -1.35848115e-04, 1.22198283e-07, -4.17697584e-11, + 8.21259933e+04, 22.1178523] + - [12.5237986, 8.78597449e-03, -3.13663802e-06, 5.04347263e-10, -3.01110703e-14, + 7.97838798e+04, -38.8501187] + note: triacetylen T 8/10 + note: triacetylene MZHROOGPARRVHS-UHFFFAOYSA-N InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H +- name: C6H + composition: {C: 6, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.905835416, 0.0607760651, -1.12133809e-04, 1.02799034e-07, -3.57814333e-11, + 1.18104727e+05, 17.598099] + - [11.6156848, 7.15667038e-03, -2.60557304e-06, 4.24485063e-10, -2.55749647e-14, + 1.16137629e+05, -32.3417577] + note: T11/07 +- name: C4H5 + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.19684515, 0.0406756963, -4.17819232e-05, 2.3323492e-08, -5.05113871e-12, + 4.34048978e+04, 19.5123319] + - [9.14742675, 0.0131171343, -4.58508051e-06, 7.26399139e-10, -4.29081515e-14, + 4.14822768e+04, -20.1678929] + note: 1-Butayn-4yl T10/13 + note: 1-Butayn-4yl ?????? +- name: C4H4 + composition: {C: 4, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.66450475, 0.0128883888, 3.00130083e-05, -5.09682379e-08, 2.22098957e-11, + 5.06798795e+04, 15.9431761] + - [6.15799403, 0.0138046928, -4.89065781e-06, 7.82030467e-10, -4.64999095e-14, + 4.88765056e+04, -10.2472098] + note: CYbutadiene T10/06 + note: vinylacetylene WFYPICNXBKQZGB-UHFFFAOYSA-N InChI=1S/C4H4/c1-3-4-2/h1/4H/2H2 +- name: C4H3 + composition: {C: 4, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.554263934, 0.0386185425, -4.7081828e-05, 3.06240321e-08, -7.90588421e-12, + 6.3797491e+04, 21.0542043] + - [8.44631306, 9.07291526e-03, -3.18681201e-06, 5.06725048e-10, -3.00149855e-14, + 6.20007365e+04, -17.7938854] + note: |- + E-1yl RadicalT06/04 + 1 butene-3-yne, vinylacetylene + bC4H4 1-butene-3 T06/04C 4.H 4. 0. 0.G 200.000 6000.000 1000. 1 + 7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2 + 3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3 + -3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4 + Was using C4H3 E-1yl Radical but need to check if including + note: E/1-butene-3-yne-1-yl GQMYNBIOBOYFNG-UHFFFAOYSA-N InChI=1S/C4H3/c1-3-4-2/h1-3H Check +- name: C4H2 + composition: {C: 4, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.502389168, 0.0525164044, -9.29945578e-05, 8.17206506e-08, -2.73537313e-11, + 5.38574848e+04, 20.6780532] + - [8.65615648, 6.74465042e-03, -2.3686841e-06, 3.76553454e-10, -2.22995205e-14, + 5.22459295e+04, -21.8462806] + note: |- + diacetylene T 2/16 + C4H3 i-2yl Rad T06/04C 4.H 3. 0. 0.G 200.000 6000.000 1000. 1 + 8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2 + 5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3 + 1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4 + note: diacetylene LLCSWKVOHICRDD-UHFFFAOYSA-N InChI=1S/C4H2/c1-3-4-2/h1-2H +- name: C4H + composition: {C: 4, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.938092844, 0.0385919898, -6.8675471e-05, 6.13264695e-08, -2.0896564e-11, + 9.23123334e+04, 16.5009843] + - [7.71800442, 5.12536823e-03, -1.8373772e-06, 2.96241205e-10, -1.77194924e-14, + 9.10681562e+04, -15.1617127] + note: T11/07 +- name: C4 + composition: {C: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.68513415, 0.0184222993, -3.11974431e-05, 2.96449807e-08, -1.0729782e-11, + 1.2575884e+05, 5.42249286] + - [5.82677899, 5.83329662e-03, -2.15836958e-06, 3.43725387e-10, -2.02423736e-14, + 1.25415411e+05, -4.2122995] + note: triplet T05/09 + note: Using C4 triplet from Burcat +- name: a-C3H4 + composition: {C: 3, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.6130445, 0.012122575, 1.853988e-05, -3.4525149e-08, 1.5335079e-11, + 2.1541567e+04, 10.226139] + - [6.3168722, 0.011133728, -3.9629378e-06, 6.3564238e-10, -3.787554e-14, + 2.0117495e+04, -10.995766] + note: allene L 8/89 + note: allene IYABWNGZIDDRAK-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1-2H2 +- name: p-C3H4 + composition: {H: 4, C: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.6803869, 0.015799651, 2.5070596e-06, -1.3657623e-08, 6.6154285e-12, + 2.0802374e+04, 9.8769351] + - [6.02524, 0.011336542, -4.0223391e-06, 6.4376063e-10, -3.8299635e-14, + 1.9620942e+04, -8.6043785] + note: propyne T 2/90 + note: propyne MWWATHDPGQKSAR-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1H,2H3 +- name: C3H3 + composition: {C: 3, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.35110873, 0.0327411291, -4.73827407e-05, 3.7631022e-08, -1.18541128e-11, + 4.07679941e+04, 15.2058598] + - [7.14221719, 7.61902211e-03, -2.6746003e-06, 4.24914904e-10, -2.51475443e-14, + 3.95709594e+04, -12.584869] + note: propargyl T 7/11 + note: propargyl DITHIFQMPPCBCU-UHFFFAOYSA-N InChI=1S/C3H3/c1-3-2/h1H,2H2 +- name: C3H2 + composition: {C: 3, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.4341731, 0.0173013088, -1.18294142e-05, 1.02757825e-09, 1.62625574e-12, + 6.54347265e+04, 11.5155251] + - [6.67324582, 5.577291e-03, -1.99180291e-06, 3.20289423e-10, -1.91216473e-14, + 6.42843566e+04, -10.3146324] + note: 1-propynyl T 6/16 + note: 1-propynyl LPUFMQSFYARLPQ-UHFFFAOYSA-N InChI=1S/C3H2/c1-3-2/h1H2 +- name: C2H4 + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.65150713, -5.35067462e-03, 5.16486118e-05, -6.3686893e-08, 2.50743457e-11, + 5114.50775, 5.38560851] + - [4.1444601, 0.0102648277, -3.61246996e-06, 5.74008727e-10, -3.39295896e-14, + 4190.59383, -1.14778318] + note: |- + ethylene ATcT3E + C2H4 ATcT ver. 1.122, DHf298 = 52.45 0.13 kJ/mol - fit JAN17 + note: ethylene VGGSQFUCUMXWEO-UHFFFAOYSA-N InChI=1S/C2H4/c1-2/h1-2H2 +- name: C2H3 + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.12502174, 2.35136801e-03, 2.36803425e-05, -3.35092391e-08, 1.39444106e-11, + 3.45243318e+04, 8.81537658] + - [4.37211201, 7.4686901e-03, -2.6471557e-06, 4.22753257e-10, -2.44958401e-14, + 3.38051964e+04, 0.428771726] + note: |- + vinyl radi ATcT3E + C2H3 ATcT ver. 1.122, DHf298 = 296.91 0.33 kJ/mol - fit JAN17 + note: vinyl ORGHESHFQPYLAO-UHFFFAOYSA-N InChI=1S/C2H3/c1-2/h1H/2H2 +- name: C2H2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.626263508, 0.0247263532, -3.89555894e-05, 3.16484975e-08, -9.87351295e-12, + 2.64555796e+04, 14.6968104] + - [4.6616576, 4.88861739e-03, -1.61257351e-06, 2.48284097e-10, -1.39736824e-14, + 2.5769527e+04, -4.01062351] + note: |- + acetylene ATcT3E + HCCH ATcT ver. 1.122, DHf298 = 228.27 0.13 kJ/mol - fit JAN17 + note: acetylene HSFWRNGVRCDJHI-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1-2H +- name: H2CC + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.78897979, 5.91794674e-03, -1.08086175e-06, -1.85638085e-09, 1.06887466e-12, + 4.81959632e+04, 3.7176633] + - [4.47847876, 4.84707787e-03, -1.76213069e-06, 2.92788093e-10, -1.76554272e-14, + 4.79490021e+04, -0.0784806167] + note: |- + vinylidene ATcT3E + CCH2 ATcT ver. 1.122, DHf298 = 412.20 0.33 kJ/mol - fit JAN17 + note: vinylidene SNVLJLYUUXKWOJ-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1H2 +- name: C2H + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.89867676, 0.0132988489, -2.80733327e-05, 2.89484755e-08, -1.07502351e-11, + 6.7061605e+04, 6.18547632] + - [3.66270248, 3.82492252e-03, -1.366325e-06, 2.1345504e-10, -1.23216848e-14, + 6.7168379e+04, 3.92205792] + note: ethynyl Rad T 5/10 + note: ethynyl XEHVFKKSDRMODV-UHFFFAOYSA-N InChI=1S/C2H/c1-2/h1H +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.00701913, -0.0126484158, 4.66821073e-05, -4.59210565e-08, 1.57633618e-11, + -1.02223522e+04, -4.04227377] + - [1.68377091, 0.0100130251, -3.31267639e-06, 5.30233546e-10, -3.1337243e-14, + -1.00187792e+04, 9.71477402] + note: |- + ATcT3E + CH4 ATcT ver. 1.122, DHf298 = -74.519 0.057 kJ/mol - fit JAN17 + note: methane +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.61264389, 3.09209041e-03, 9.25474611e-07, -1.6577677e-09, 6.07243533e-13, + 1.63849955e+04, 1.7999478] + - [2.92198336, 5.37478625e-03, -1.99748367e-06, 2.97584806e-10, -1.71860088e-14, + 1.65446753e+04, 5.25396822] + note: |- + ATcT3E + CH3 ATcT ver. 1.122, DHf298 = 146.374 0.080 kJ/mol - fit JAN17 + note: methyl WCYWZMWISLQXQU-UHFFFAOYSA-N InChI=1S/CH3/h1H3 +- name: CH2(s) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.18489675, -2.16396813e-03, 7.68523621e-06, -5.98243427e-09, 1.67910304e-12, + 5.03923371e+04, -0.717772105] + - [2.86931299, 3.39756979e-03, -1.00599964e-06, 1.50562822e-10, -8.61237607e-15, + 5.06285244e+04, 5.53163503] + note: |- + ATcT3E + CH2 ATcT ver. 1.122, DHf298 = 429.03 0.13 kJ/mol - fit JAN17 + note: singlet carbene HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.49602032, 2.77423807e-04, -1.57433829e-06, 3.07038632e-09, -1.40468135e-12, + 7.06500301e+04, 2.05802158] + - [2.74988924, 1.36248089e-03, -2.71161485e-07, 2.47828427e-11, -1.18067699e-15, + 7.08999411e+04, 6.13979299] + note: |- + ATcT3E + CH ATcT ver. 1.122, DHf298 = 596.12 0.11 kJ/mol - fit JAN17 +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.37694204, 7.73916922e-03, -1.88735073e-05, 1.95517114e-08, -7.17095663e-12, + -921.173081, 0.547184736] + - [2.90207649, 8.68992581e-04, -1.6586443e-07, 1.90851899e-11, -9.31121789e-16, + -797.948726, -0.84559132] + note: |- + REF ELEMENT ATcT3E + H2 ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 + note: hydrogen UFHFLCQGNIYNRP-UHFFFAOYSA-N InChI=1S/H2/h1H +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.49975925, 6.73824499e-07, 1.11807261e-09, -3.70192126e-12, 2.14233822e-15, + 2.54737665e+04, -0.445574009] + - [2.49985211, 2.34582548e-07, -1.16171641e-10, 2.25708298e-14, -1.52992005e-18, + 2.54738024e+04, -0.445864645] + note: |- + ATcT3E + H ATcT ver. 1.122, DHf298 = 217.998 0.000 kJ/mol - fit JAN17 + note: hydrogen-atom YZCKVEUIGOORGS-UHFFFAOYSA-N InChI=1S/H +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.49988611, 2.1303796e-07, 8.97320772e-10, -2.31395752e-12, 1.30201393e-15, + -745.354481, 4.38024367] + - [2.49989176, 1.56134837e-07, -7.76108557e-11, 1.52928085e-14, -1.05304493e-18, + -745.328403, 4.38029835] + note: |- + REF ELEMENT ATcT3E + Ar ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 + note: argon XKRFYHLGVUSROY-UHFFFAOYSA-N InChI=1S/Ar +- name: Kr + composition: {Kr: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 5.49095651] + - [2.50001436, -2.78190281e-08, 1.74071629e-11, -4.31400304e-15, 3.66743374e-19, + -745.380247, 5.49087778] + note: REF ELEMENT g 8/97 + note: krypton DNNSSWSSYDEUBZ-UHFFFAOYSA-N InChI=1S/Kr +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532272] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532272] + note: REF ELEMENT g 5/97 + note: neon GKAOGPIIYCISHV-UHFFFAOYSA-N InChI=1S/Ne + +reactions: +- equation: C8H8 <=> Benzene + H2CC # Reaction 1 + rate-constant: {A: 1.3735815e+11, b: 0.0, Ea: 7.7960167e+04} + note: |- + =============================================================================================================================================================================================== + Reaction A N Ea Author Reference/DOI Comment + =============================================================================================================================================================================================== + =============================================================================== + Styrene Reactions + =============================================================================== + Unimolecular Initiation ------------------------------------------------------- + PW This study +- equation: C8H8 <=> oC6H4 + C2H4 # Reaction 2 + rate-constant: {A: 3.9793051e+38, b: -7.4952954, Ea: 8.19193e+04} + note: PW This study +- equation: C8H8 <=> aC8H7 + H # Reaction 3 + rate-constant: {A: 1.1172959e+16, b: 0.0, Ea: 1.194e+05} + note: PW This study +- equation: C8H8 + H <=> aC8H7 + H2 # Reaction 4 + rate-constant: {A: 1.267e+07, b: 1.93, Ea: 1.046e+04} + note: |- + C8H8 = bC8H7 + H 5.0000000E+015 0.0000000E+00 1.0940000E+05 ! PW This study + C8H8 = oC8H7 + H 5.0000000E+015 0.0000000E+00 1.0940000E+05 ! PW This study + C8H8 = C6H5 + C2H3 3.1600000E+017 0.0000000E+00 1.2000000E+05 ! PW This study + Styrene + Radical Reactions --------------------------------------------------- + Chaumeix 10.1016/j.combustflame.2016.08.026 Estimated from C3H6+H (JSF) +- equation: C8H8 + H <=> bC8H7 + H2 # Reaction 5 + rate-constant: {A: 2.535e+07, b: 1.93, Ea: 1.2951e+04} + note: 'Richter 10.1016/j.combustflame.2005.07.019 k*1/2 Richter + note: analogous C2H4 from 10.1021/jp9606568' +- equation: C8H8 + H <=> oC8H7 + H2 # Reaction 6 + rate-constant: {A: 3.4653804e+14, b: 0.0, Ea: 1.6110265e+04} + note: PW This study k(Benzene + + H = C6H5 + H2) +- equation: C8H8 + H <=> Benzene + C2H3 # Reaction 7 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 5123.0} + note: 'Dagaut 10.1016/j.proci.2010.05.013 NEW: IPSO + addition (86ROB/TSA*DAG*2 id toluen 06/10/2000)' +- equation: C4H4 + C4H5 <=> C8H8 + H # Reaction 8 + rate-constant: {A: 3.16e+11, b: 0.0, Ea: 3700.0} + note: 'Dagaut 10.1016/j.proci.2010.05.013 NEW: k(buta-1/3-diene + + propyne)' +- equation: C8H8 + CH3 <=> aC8H7 + CH4 # Reaction 9 + rate-constant: {A: 7.8e+06, b: 2.0, Ea: 5234.6} + note: Chaumeix 10.1016/j.combustflame.2016.08.026 adjusted based + on thermo data +- equation: C8H8 + CH3 => bC8H7 + CH4 # Reaction 10 + rate-constant: {A: 1.561e+05, b: 2.0, Ea: 1.13936e+04} + note: Chaumeix 10.1016/j.combustflame.2016.08.026 CRECK for c2h4/2 +- equation: C8H8 + CH3 => oC8H7 + CH4 # Reaction 11 + rate-constant: {A: 1.6e+12, b: 0.0, Ea: 1.5e+04} + note: Chaumeix 10.1016/j.combustflame.2016.08.026 as toluene +- equation: C8H8 + H => C6H5 + C2H4 # Reaction 12 + rate-constant: {A: 2.445e+37, b: -6.31, Ea: 3.167278e+04} + note: Chaumeix 10.1016/j.combustflame.2016.08.026 Tokmakov and + Lin 2004 JPCA, *1.5 +- equation: C6H5 + C2H4 => C8H8 + H # Reaction 13 + rate-constant: {A: 5.43e+28, b: -4.24, Ea: 2.3866e+04} + note: Chaumeix 10.1016/j.combustflame.2016.08.026 Tokmakov and + Lin 2004 JPCA, *1.5 +- equation: bC8H7 + H <=> aC8H7 + H # Reaction 14 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Styrl Isomerization Reactions ------------------------------------------------- + Miller 10.1016/0010-2180(92)90124-8 NEW: k(HCCHCCH+H=H2CCCCH+H) +- equation: bC8H7 => aC8H7 # Reaction 15 + rate-constant: {A: 4.8977882e+12, b: 0.45, Ea: 4.574e+04} + note: Lin 10.1021/ja0301121 1 atm? +- equation: aC8H7 => bC8H7 # Reaction 16 + rate-constant: {A: 6.6069345e+13, b: 0.14, Ea: 5.312e+04} + note: Lin 10.1021/ja0301121 +- equation: bC8H7 => oC8H7 # Reaction 17 + rate-constant: {A: 2.0417379e+10, b: 0.7, Ea: 2.75e+04} + note: Lin 10.1021/ja0301121 +- equation: oC8H7 => bC8H7 # Reaction 18 + rate-constant: {A: 4.5708819e+09, b: 0.81, Ea: 2.627e+04} + note: Lin 10.1021/ja0301121 +- equation: bC8H7 <=> C8H6 + H # Reaction 19 + rate-constant: {A: 3.801894e+11, b: 0.82, Ea: 3.891e+04} + note: |- + Styrl Unimolecular Decomposition + Lin 10.1021/ja0301121 +- equation: aC8H7 <=> C8H6 + H # Reaction 20 + rate-constant: {A: 1.2302688e+13, b: 0.55, Ea: 4.258e+04} + note: Lin 10.1021/ja0301121 +- equation: C6H5 + C2H2 <=> aC8H7 # Reaction 21 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.026315789 atm, A: 8.6e+44, b: -10.5, Ea: 1.3145315e+04} + - {P: 0.052631579 atm, A: 1.4e+43, b: -9.87, Ea: 1.290631e+04} + - {P: 1.0 atm, A: 6.7e+34, b: -7.04, Ea: 1.0994264e+04} + - {P: 10.0 atm, A: 2.3e+27, b: -4.56, Ea: 9082.218} + note: PW This study 10 atm, estimated + from (C6H5+C2H2 = bC8H7) +- equation: C6H5 + C2H2 <=> bC8H7 # Reaction 22 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.026315789 atm, A: 8.6e+44, b: -10.5, Ea: 1.3145315e+04} + - {P: 0.052631579 atm, A: 1.4e+43, b: -9.87, Ea: 1.290631e+04} + - {P: 1.0 atm, A: 6.7e+34, b: -7.04, Ea: 1.0994264e+04} + - {P: 10.0 atm, A: 2.3e+27, b: -4.56, Ea: 9082.218} + note: Bozzelli 10.1021/jp002428q 10 atm +- equation: C6H5 + C2H2 <=> oC8H7 # Reaction 23 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.026315789 atm, A: 7.9e+51, b: -12.41, Ea: 1.7686424e+04} + - {P: 0.052631579 atm, A: 6.1e+50, b: -11.97, Ea: 1.8164436e+04} + - {P: 1.0 atm, A: 1.1e+41, b: -8.61, Ea: 1.8164436e+04} + - {P: 10.0 atm, A: 5.2e+27, b: -4.38, Ea: 1.5774379e+04} + note: Bozzelli 10.1021/jp002428q 10 atm +- equation: C6H5 + C2H <=> C8H6 # Reaction 24 + rate-constant: {A: 1.2e+27, b: -4.22, Ea: 7200.0} + note: 'Chaumeix 10.1016/j.combustflame.2016.08.026 Source: Refer + to c6h5+c2h3=c6h5c2h3 1997 Wang&Frenklach RRKm' +- equation: 2E13BD <=> Fulvene # Reaction 25 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.039473684 atm, A: 5.7543994e+76, b: -18.67, Ea: 9.5531e+04} + - {P: 1.0 atm, A: 2.3442288e+56, b: -12.55, Ea: 8.6405e+04} + - {P: 10.0 atm, A: 4.8977882e+26, b: -4.144, Ea: 6.5424e+04} + note: |2- + =============================================================================== + Benzene Reactions + =============================================================================== + useful sources: + Ranzi 10.1016/j.combustflame.2013.02.013 + 10.1016/S0082-0784(85)80569-5 + Isomerization------------------------------------------------------------------ + C3H3 + C3H3 = 15HD 2.9448269E+013 -2.7800000E-01 3.0324737E + Miller 10.1021/jp030375h +- equation: 2E13BD <=> Benzene # Reaction 26 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.039473684 atm, A: 6.7608298e+98, b: -24.58, Ea: 1.2231e+05} + - {P: 1.0 atm, A: 1.6218101e+53, b: -11.34, Ea: 1.0021e+05} + - {P: 10.0 atm, A: 2.8183829e+51, b: -10.68, Ea: 1.0695e+05} + note: Miller 10.1021/jp030375h +- equation: Fulvene <=> Benzene # Reaction 27 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.039473684 atm, A: 5.6234133e+81, b: -19.36, Ea: 1.215e+05} + - {P: 1.0 atm, A: 1.4454398e+45, b: -8.9, Ea: 9.6999e+04} + - {P: 10.0 atm, A: 2.9512092e+31, b: -4.97, Ea: 8.8465e+04} + note: Miller 10.1021/jp030375h +- equation: 15HD <=> 34DMCB # Reaction 28 + rate-constant: {A: 6.5e+10, b: 0.0, Ea: 3.336e+04} + note: Tranter 10.1021/jp037310z +- equation: 34DMCB <=> 13HD5Y # Reaction 29 + rate-constant: {A: 4.1e+12, b: 0.0, Ea: 5.053e+04} + note: Tranter 10.1021/jp052797s +- equation: 34DMCB <=> Fulvene # Reaction 30 + rate-constant: {A: 1.44e+13, b: 0.0, Ea: 5.115e+04} + note: Tranter 10.1021/jp052797s +- equation: 13HD5Y <=> Benzene # Reaction 31 + rate-constant: {A: 3.78e+12, b: 0.0, Ea: 4.881e+04} + note: Tranter 10.1021/jp052797s +- equation: 12HD5Y <=> 2E13BD # Reaction 32 + rate-constant: {A: 2.75e+10, b: 0.0, Ea: 3.496e+04} + note: Tranter 10.1021/jp050640u should go forward, + compare thermo +- equation: 2E13BD => C6H5 + H # Reaction 33 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.039473684 atm, A: 2.6915348e+84, b: -20.14, Ea: 1.219e+05} + - {P: 1.0 atm, A: 4.1686938e+77, b: -17.68, Ea: 1.3352e+05} + - {P: 10.0 atm, A: 3.0902954e+43, b: -7.928, Ea: 1.1865e+05} + note: |- + 2E13BD = Fulvene 6.6100000E+012 0.0000000E+00 5.8360000E+04 ! Tranter 10.1021/jp052797s + Fulvene = 2E13BD 9.1200000E+015 0.0000000E+00 8.2700000E+04 ! Tranter 10.1021/jp052797s + Fulvene = Benzene 9.8900000E+014 0.0000000E+00 7.0470000E+04 ! Tranter 10.1021/jp052797s + Benzene = Fulvene 5.5300000E+018 0.0000000E+00 1.0040000E+05 ! Tranter 10.1021/jp052797s + Dissociation------------------------------------------------------------------- + Miller 10.1021/jp030375h +- equation: Fulvene <=> C6H5 + H # Reaction 34 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.039473684 atm, A: 2.5703958e+97, b: -23.16, Ea: 1.5347e+05} + - {P: 1.0 atm, A: 2.2387211e+68, b: -14.65, Ea: 1.4257e+05} + - {P: 10.0 atm, A: 8.5113804e+24, b: -2.505, Ea: 1.1333e+05} + note: Miller 10.1021/jp030375h +- equation: Benzene <=> C6H5 + H # Reaction 35 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.039473684 atm, A: 1.3489629e+108, b: -25.81, Ea: 1.8175e+05} + - {P: 1.0 atm, A: 6.3095734e+60, b: -12.4, Ea: 1.4807e+05} + - {P: 10.0 atm, A: 5.4954087e+38, b: -6.178, Ea: 1.32e+05} + note: Miller 10.1021/jp030375h +- equation: Benzene + H <=> C6H5 + H2 # Reaction 36 + rate-constant: {A: 3.4653804e+14, b: 0.0, Ea: 1.6110265e+04} + note: |- + C6H5 + H (+M) = Benzene (+M) 1.0000000E+014 0.0000000E+00 0.00000000E+00 ! Wang USC Mech II + LOW / 6.6000000E+075 -1.6300000E+01 7.00000000E+03 / USC Mech II note: (HW, RRKM) + TROE / 1.0000000E+000 1.0000000E-001 5.8490000E+02 6.11300000E+03 / + H2/ 2.000/ CH4/ 2.000/ + H + Fulvene -> methylcyclopentadienyl, alpha-hydrofulvenyl, beta-hydrofulvenyl, h+benzene 10.1016/j.proci.2012.06.165 + Olzmann 10.1524/zpch.2009.6036 +- equation: Benzene + C6H5 <=> C12H10 + H # Reaction 37 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.1e+04} + note: Laskin 10.1016/S0082-0784(96)80274-8 Estimated +- equation: C6H5 + C6H5 <=> C12H10 # Reaction 38 + rate-constant: {A: 3.2210688e+22, b: -2.81, Ea: 4789.1623} + note: |- + =============================================================================== + Phenyl Reactions + =============================================================================== + Tranter 10.1021/jp1031064 +- equation: C6H5 + C6H5 <=> oC6H4 + Benzene # Reaction 39 + rate-constant: {A: 1.7060824e-03, b: 4.57, Ea: -5743.0203} + note: Tranter 10.1021/jp1031064 +- equation: C6H5 + C6H5 <=> cisC6H4 + Benzene # Reaction 40 + rate-constant: {A: 4.2854852e-04, b: 4.57, Ea: -5743.0203} + note: Tranter 10.1021/jp1031064 +- equation: C6H5 (+M) <=> oC6H4 + H (+M) # Reaction 41 + type: falloff + low-P-rate-constant: {A: 1.0e+84, b: -18.87, Ea: 9.01e+04} + high-P-rate-constant: {A: 4.3e+12, b: 0.62, Ea: 7.73e+04} + Troe: {A: 0.902, T3: 696.0, T1: 358.0, T2: 3856.0} + note: Frenklach 10.1016/S0082-0784(00)80552-4 +- equation: C6H5 + H <=> oC6H4 + H2 # Reaction 42 + rate-constant: {A: 1.18e-06, b: 6.18, Ea: 4540.0} + note: Howard 10.1016/S0082-0784(00)80679-7 +- equation: C4H <=> C4 + H # Reaction 43 + rate-constant: {A: 1.35e+14, b: 0.0, Ea: 1.166e+05} + note: Just 10.1016/0010-2180(80)90056-5 A unc 0.85 +- equation: C6H5 + C2H2 <=> C8H6 + H # Reaction 44 + rate-constant: {A: 2.0e+09, b: 0.0, Ea: 8000.0} + note: |- + C6H5 + C2H2 = C8H6 + H 4.6000000E+012 0.0000000E+00 7.9000000E+03 ! Laskin 10.1016/S0082-0784(96)80274-8 Estimated + Ranzi 10.1016/j.combustflame.2013.02.013 +- equation: oC6H4 + oC6H4 <=> C12H8 # Reaction 45 + rate-constant: {A: 4.9545019e+09, b: 0.827, Ea: -1371.1709} + note: |- + =============================================================================== + Ortho-Benzyne Reactions + =============================================================================== + Tranter 10.1021/jp1031064 +- equation: oC6H4 + C2H2 <=> C8H6 # Reaction 46 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2.0e+04} + note: Frenklach 10.1016/S0082-0784(00)80552-4 Estimated +- equation: oC6H4 + M <=> C6H3 + H + M # Reaction 47 + type: three-body + rate-constant: {A: 4.4668359e+19, b: -1.0, Ea: 6.0e+04} + note: Tranter 10.1016/j.proci.2014.05.049 Assumes c-C6H3 + -> C6H3 is fast +- equation: oC6H4 <=> C4H2 + C2H2 # Reaction 48 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.039473684 atm, A: 3.9627803e+57, b: -13.015, Ea: 9.6629e+04} + - {P: 0.078947368 atm, A: 1.4157938e+60, b: -13.595, Ea: 1.00423e+05} + - {P: 0.15789474 atm, A: 1.1694994e+63, b: -14.27, Ea: 1.04741e+05} + note: Tranter 10.1016/j.proci.2014.05.049 +- equation: C6H3 <=> C6H2 + H # Reaction 49 + rate-constant: {A: 2.291e+10, b: 0.0, Ea: 3.61e+04} + note: Frank 10.1016/j.proci.2006.07.084 From private + communication with H. Wang +- equation: a-C3H4 <=> p-C3H4 # Reaction 50 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.039473684 atm, A: 6.0255959e+53, b: -12.18, Ea: 8.4276e+04} + - {P: 1.0 atm, A: 7.7624712e+39, b: -7.8, Ea: 7.8446e+04} + - {P: 10.0 atm, A: 4.7863009e+48, b: -10.0, Ea: 8.8685e+04} + note: |- + =============================================================================== + Allene/Propyne Reactions + =============================================================================== + if important Kiefer 10.1021/jp963314a + Miller 10.1021/jp0221082 10 atm +- equation: a-C3H4 <=> C3H3 + H # Reaction 51 + rate-constant: {A: 5.012e+40, b: -7.97, Ea: 1.003995e+05} + note: |2- + 30 Torr + PLOG / 7.8947368E-002 1.2050000E+054 -1.2180000E+01 8.4276000E+04 / ! 60 Torr (estimated k(30 Torr)*2) + PLOG / 1.5789474E-001 2.4100000E+054 -1.2180000E+01 8.4276000E+04 / ! 120 Torr (estimated k(30 Torr)*4) + 1 atm + 10 atm + Kiefer 10.1021/jp963314a +- equation: p-C3H4 <=> C3H3 + H # Reaction 52 + rate-constant: {A: 5.012e+40, b: -7.71, Ea: 1.016991e+05} + note: Kiefer 10.1021/jp963314a +- equation: p-C3H4 + H <=> C2H2 + CH3 # Reaction 53 + rate-constant: {A: 1.318e+05, b: 2.5, Ea: 999.6} + note: Kawano 10.1002/kin.550210805 +- equation: a-C3H4 + H <=> C3H3 + H2 # Reaction 54 + rate-constant: {A: 5.012e+06, b: 2.0, Ea: 5999.4} + note: Kiefer 10.1021/jp963314a estimate +- equation: p-C3H4 + H <=> C3H3 + H2 # Reaction 55 + rate-constant: {A: 1.995e+14, b: 0.0, Ea: 1.49994e+04} + note: Kiefer 10.1021/jp963314a estimate +- equation: p-C3H4 + C2H3 <=> C3H3 + C2H4 # Reaction 56 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 7700.0} + note: Dagaut 10.1080/00102209008951627 +- equation: C2H3 + H (+M) <=> C2H4 (+M) # Reaction 57 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3320.0} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 280.0} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, AR: 0.7, CH4: 2.0} + note: |- + C3H3 + H = C3H2 + H2 2.1400000E+005 2.5200000E+00 7.4530000E+03 ! Curran 10.1016/j.combustflame.2018.08.006 + =============================================================================== + Ethylene Reactions + =============================================================================== + Unimolecular + GRI 3.0 +- equation: C2H4 (+M) <=> H2 + H2CC (+M) # Reaction 58 + type: falloff + low-P-rate-constant: {A: 1.58e+51, b: -9.3, Ea: 9.78e+04} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.677e+04} + Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {H2: 2.0, AR: 0.7, CH4: 2.0} + note: GRI 3.0 +- equation: C2H4 + H <=> C2H3 + H2 # Reaction 59 + rate-constant: {A: 5.0706426e+07, b: 1.93, Ea: 1.2952597e+04} + note: |- + RH + R Abstraction + Slagle 10.1021/jp9606568 +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 60 + duplicate: true + rate-constant: {A: 975.58682, b: 2.947, Ea: 1.5148e+04} + note: Miller 10.1021/jp312712p +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 61 + duplicate: true + rate-constant: {A: 8.1298902e-05, b: 4.417, Ea: 8835.8} + note: Miller 10.1021/jp312712p +- equation: CH + CH4 <=> C2H4 + H # Reaction 62 + rate-constant: {A: 1.324871e+16, b: -0.94, Ea: 57.628924} + note: |- + Radical Addition + Baulch 10.1063/1.1748524 +- equation: CH2(s) + CH3 <=> C2H4 + H # Reaction 63 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -570.0} + note: GRI 3.0 +- equation: C2H3 + H <=> H2CC + H2 # Reaction 64 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + R + R Abstraction + Wang USC Mech II Source: Estimated +- equation: C2H3 + CH3 <=> CH4 + C2H2 # Reaction 65 + rate-constant: {A: 3.92e+11, b: 0.0, Ea: 0.0} + note: Tsang 10.1063/1.555759 +- equation: C2H3 + C2H3 <=> C2H2 + C2H4 # Reaction 66 + rate-constant: {A: 2.1077493e+13, b: 0.0, Ea: 0.0} + note: Laufer 10.1021/cr030039x +- equation: C2H2 (+M) <=> H2CC (+M) # Reaction 67 + type: falloff + low-P-rate-constant: {A: 2.45e+15, b: -0.64, Ea: 4.97e+04} + high-P-rate-constant: {A: 8.0e+14, b: -0.52, Ea: 5.075e+04} + efficiencies: {H2: 2.0, CH4: 2.0, C2H2: 2.5, C2H4: 2.5} + note: |- + Vinylidene -------------------------------------------------------------------- + Wang 10.1016/S0009-2614(99)00242-0 Source: RRKM with 97.7 kcal/mol for H2CC +- equation: H2CC + H <=> C2H2 + H # Reaction 68 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: 'Wang 10.1016/S0009-2614(99)00242-0 Source: Estimated' +- equation: C2H2 + H2CC (+M) <=> C4H4 (+M) # Reaction 69 + type: falloff + low-P-rate-constant: {A: 1.4e+60, b: -12.599, Ea: 7417.0} + high-P-rate-constant: {A: 3.5e+05, b: 2.055, Ea: -2400.0} + Troe: {A: 0.98, T3: 56.0, T1: 580.0, T2: 4164.0} + efficiencies: {C2H2: 3.0, C2H4: 3.0, H2: 2.0} + note: 'Wang 10.1016/S0009-2614(99)00242-0 Source: RRKM*0.8' +- equation: C4H3 + H <=> C2H2 + H2CC # Reaction 70 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.026315789 atm, A: 1.6e+19, b: -1.6, Ea: 2220.0} + - {P: 0.11842105 atm, A: 1.3e+20, b: -1.85, Ea: 2960.0} + - {P: 1.0 atm, A: 6.3e+25, b: -3.34, Ea: 1.0014e+04} + note: 'Wang USC Mech II 1 atm, Source: + RRKM WAN/FRE' +- equation: C2H2 + C2H2 <=> C4H4 # Reaction 71 + rate-constant: {A: 1.5e+09, b: 0.0, Ea: 3.74e+04} + note: |- + =============================================================================== + Acetylene Reactions + =============================================================================== + for nC4H5 and iC4H5 benzene 10.1021/jp0675126 + Ranzi 10.1021/ef402048q +- equation: C2H2 + C2H2 <=> C4H2 + H2 # Reaction 72 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 6.82e+04} + note: |- + C4H4 = C2H2 + C2H2 1.3000000E+015 0.0000000E+00 8.2500000E+04 + Colket 10.1016/S0082-0784(88)80317-5 +- equation: C4H4 <=> C4H2 + H2 # Reaction 73 + rate-constant: {A: 3.5e+11, b: 0.0, Ea: 6.6e+04} + note: Colket 10.1016/S0082-0784(88)80317-5 +- equation: C2H2 + C2H2 <=> C4H3 + H # Reaction 74 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 8.15e+04} + note: Gardiner 10.1016/S0082-0784(79)80057-0 +- equation: C4H4 <=> C4H3 + H # Reaction 75 + rate-constant: {A: 3.682e+19, b: -1.0, Ea: 1.16282e+05} + note: Colket 10.1016/S0082-0784(88)80317-5 +- equation: C2H3 + C2H <=> C2H2 + C2H2 # Reaction 76 + rate-constant: {A: 3.3e+09, b: 0.0, Ea: -1980.0} + note: Tsang 10.1063/1.555759 +- equation: C2H + H2 <=> H + C2H2 # Reaction 77 + rate-constant: {A: 4.9e+05, b: 2.5, Ea: 560.0} + note: Frenklach 10.1016/S0010-2180(97)00068-0 +- equation: C2H + H (+M) <=> C2H2 (+M) # Reaction 78 + type: falloff + low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1900.0} + high-P-rate-constant: {A: 1.7e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} + note: |- + C2H2 + H = C2H + H2 5.7000000E+005 1.9000000E+00 3.0259000E+04 ! Kiefer 10.1080/00102209208951815 + GRI 3.0 +- equation: C2H + C2H2 <=> C4H3 # Reaction 79 + rate-constant: {A: 1.5e+10, b: 0.0, Ea: 0.0} + note: Ranzi 10.1021/ef402048q +- equation: C2H2 + C2H3 <=> C4H4 + H # Reaction 80 + rate-constant: {A: 8.0e+08, b: 0.0, Ea: 5000.0} + note: |- + C2H2 + C4H4 = Benzene 6.0000000E+009 0.0000000E+00 3.7400000E+04 ! Colket 10.1016/S0082-0784(88)80317-5 + Frenklach 10.1016/S0010-2180(97)00068-0 +- equation: C2H2 + C4H5 <=> Benzene + H # Reaction 81 + rate-constant: {A: 5.0e+08, b: 0.0, Ea: 5000.0} + note: Frenklach 10.1016/S0010-2180(97)00068-0 +- equation: C2H3 + H <=> C2H2 + H2 # Reaction 82 + rate-constant: {A: 3.1622777e+13, b: 0.0, Ea: 1400.0} + note: |- + C2H2 + C8H5 = C10H7 1.0000000E+009 0.0000000E+00 5.0000000E+03 ! Ranzi 10.1016/j.combustflame.2013.02.013 + Kiefer 10.1080/00102209208951815 +- equation: C2H3 <=> C2H2 + H # Reaction 83 + rate-constant: {A: 1.0e+40, b: -7.2, Ea: 5.06e+04} + note: 'Kiefer 10.1080/00102209208951815 TODO: Check' +- equation: C2H2 + H (+M) <=> C2H3 (+M) # Reaction 84 + type: falloff + low-P-rate-constant: {A: 6.346e+31, b: -4.664, Ea: 3780.0} + high-P-rate-constant: {A: 1.71e+10, b: 1.266, Ea: 2709.0} + Troe: {A: 0.788, T3: -1.02e+04, T1: 1.0e-30, T2: 0.0} + efficiencies: {H2: 2.0, AR: 0.7, CH4: 2.0} + note: Miller 10.1039/B313645K +- equation: C4H4 <=> C2H + C2H3 # Reaction 85 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 1.05e+05} + note: |- + =============================================================================== + Vinylacetylene and Diacetylene Reactions + =============================================================================== + Colket 10.1016/0010-2180(89)90048-5 +- equation: C4H4 + C4H4 <=> C4H3 + C4H5 # Reaction 86 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 8.15e+04} + note: Ranzi 10.1021/ef402048q +- equation: C4H4 + C4H4 <=> C8H8 # Reaction 87 + rate-constant: {A: 1.2e+10, b: 0.0, Ea: 3.74e+04} + note: Ranzi 10.1021/ef402048q due to thermo, + only goes forward +- equation: C4H4 + C4H4 <=> C8H6 + H2 # Reaction 88 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 4.4e+04} + note: Ranzi 10.1021/ef402048q +- equation: C4H4 + C4H4 <=> Benzene + C2H2 # Reaction 89 + rate-constant: {A: 2.5e+11, b: 0.0, Ea: 4.4e+04} + note: Ranzi 10.1021/ef402048q +- equation: C4H5 <=> H + C4H4 # Reaction 90 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 4.4e+04} + note: Unknown Source +- equation: H + C4H4 <=> C2H4 + C2H # Reaction 91 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 2000.0} + note: Ranzi 10.1021/ef402048q +- equation: H + C4H3 <=> C4H2 + H2 # Reaction 92 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} + note: Ranzi 10.1021/ef402048q +- equation: H + C4H2 <=> C4H3 # Reaction 93 + rate-constant: {A: 2.5e+11, b: 0.0, Ea: 3016.0} + note: Klippenstein 10.1021/jp058017x +- equation: C6H2 + C2H <=> C8H2 + H # Reaction 94 + rate-constant: {A: 5.0e+09, b: 0.0, Ea: 0.0} + note: Ranzi 10.1021/ef402048q +- equation: C4H + H2 <=> H + C4H2 # Reaction 95 + rate-constant: {A: 4.9e+05, b: 2.5, Ea: 560.0} + note: |- + C4H2 + C2H = C6H2 + H 7.5000000E+009 0.0000000E+00 0.0000000E+00 ! JetSurF 2.0 + Frenklach 10.1016/S0082-0784(00)80552-4 Estimated from C2H + H2 => H + C2H2 +- equation: C6H2 + M <=> C6H + H + M # Reaction 96 + type: three-body + rate-constant: {A: 5.0e+16, b: 0.0, Ea: 8.0066922e+04} + note: Frenklach 10.1080/00102208708960325 +- equation: C2H2 + C2H <=> C4H2 + H # Reaction 97 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: Frenklach 10.1016/S0010-2180(97)00068-0 +- equation: C6H3 + C2H <=> C4H2 + C4H2 # Reaction 98 + rate-constant: {A: 5.5e+09, b: 0.0, Ea: 0.0} + note: Ranzi 10.1021/ef402048q +- equation: C4H2 + C4H2 <=> C6H2 + C2H2 # Reaction 99 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.4e+04} + note: Ranzi 10.1021/ef402048q +- equation: C4H2 + C4H2 <=> C8H2 + H2 # Reaction 100 + rate-constant: {A: 2.5e+11, b: 0.0, Ea: 4.4e+04} + note: Ranzi 10.1021/ef402048q +- equation: C4H2 + C6H2 <=> C8H2 + C2H2 # Reaction 101 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 4.4e+04} + note: Ranzi 10.1021/ef402048q +- equation: C4H2 + C2H2 <=> C6H2 + H2 # Reaction 102 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 6.8125e+04} + note: Ranzi 10.1021/ef402048q +- equation: C4H2 + C2H <=> C6H2 + H # Reaction 103 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from + C2H2+C2H=C4H2+H +- equation: C4H + C2H2 <=> C6H2 + H # Reaction 104 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from + C2H2+C2H=C4H2+H +- equation: C4H2 <=> C4H + H # Reaction 105 + rate-constant: {A: 2.2e+14, b: 0.0, Ea: 1.166e+05} + note: Just 10.1016/0010-2180(80)90056-5 +- equation: C4H + H (+M) <=> C4H2 (+M) # Reaction 106 + type: falloff + low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1900.0} + high-P-rate-constant: {A: 1.7e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} + note: Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from + GRI3.0 C2H+H(+M) = C2H2(+M) +- equation: C2H2 + C6H2 <=> C8H2 + H2 # Reaction 107 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 4.4e+04} + note: |- + C4H2 + M = C4H + H + M 3.6000000E+016 0.0000000E+00 1.0650000E+05 ! PW Estimated from Just C2H2+M = C2H+H+M + Kiefer 10.1080/00102209208951815 +- equation: H + H + M <=> H2 + M # Reaction 108 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {Ar: 0.63, H2: 0.0, CH4: 2.0} + note: GRI 3.0 diff --git a/Development/Random Testing/mech test/mech.ck b/Development/Random Testing/mech test/mech.ck new file mode 100644 index 0000000..9c2198d --- /dev/null +++ b/Development/Random Testing/mech test/mech.ck @@ -0,0 +1,557 @@ +! Based on Styrene (2015) +! +! Chemkin file converted from Cantera solution object +! + +ELEMENTS +C H O Ar Kr Ne +END + + +SPECIES +C12H10 ! biphenyl ZUOUZKKEUPVFJK-UHFFFAOYSA-N InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H +C12H8 ! biphenylene +C8H8 ! styrene PPBRXRYQALVLMV-UHFFFAOYSA-N InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H/1H2 +aC8H7 ! alpha-styryl HVOAOEQOQJYIGP-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h3-7H/1H2 +bC8H7 ! beta-styryl XXZXPSKZWQWGKG-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h1-7H +oC8H7 ! styrene-2-ylradical YQFQMJCKLXLQOX-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h2-6H/1H2 +C8H2 ! tetracetylene CDGAYCHXIBGGNI-UHFFFAOYSA-N InChI=1S/C8H2/c1-3-5-7-8-6-4-2/h1-2H +C8H6 ! phenylacetylene UEXCJVNBTNXOEH-UHFFFAOYSA-N InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1/3-7H +15HD ! 1,5-hexadiyne YFIBSNDOVCWPBL-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2 +34DMCB ! 3,4-dimethylenecyclobutene WHCRVRGGFVUMOK-UHFFFAOYSA-N InChI=1S/C6H6/c1-5-3-4-6(5)2/h3-4H,1-2H2 +Fulvene ! fulvene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +Benzene ! benzene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +13HD5Y ! 1,3-hexadiene-5-yne OGWJYLKDZYZYBA-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1,4-6H,2H2 +12HD5Y ! 1,2-hexadiene-5-yne BIFVSVOAVBNUKC-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1,6H,2,5H2 +2E13BD ! 2-ethynyl-1,3-butadiene MDCQHVMMIFCHAK-UHFFFAOYSA-N InChI=1S/C6H6/c1-4-6(3)5-2/h1,5H,2-3H2 +C6H5 ! phenyl CIUQDSCDWFSTQR-UHFFFAOYSA-N InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H +cisC6H4 ! (Z)-hex-3-en-1/5-diyne KIWAUQFHKHLABA-WAYWQWQTSA-N InChI=1S/C6H4/c1-3-5-6-4-2/h1-2/5-6H/b6-5- +oC6H4 ! o-benzyne KLYCPFXDDDMZNQ-UHFFFAOYSA-N InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H +C6H3 ! HCCCHCCCH (linear) Using CH2=C=C=C=C=CH* from Burcat +C6H2 ! triacetylene MZHROOGPARRVHS-UHFFFAOYSA-N InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H +C6H ! +C4H5 ! 1-Butayn-4yl ?????? +C4H4 ! vinylacetylene WFYPICNXBKQZGB-UHFFFAOYSA-N InChI=1S/C4H4/c1-3-4-2/h1/4H/2H2 +C4H3 ! E/1-butene-3-yne-1-yl GQMYNBIOBOYFNG-UHFFFAOYSA-N InChI=1S/C4H3/c1-3-4-2/h1-3H Check +C4H2 ! diacetylene LLCSWKVOHICRDD-UHFFFAOYSA-N InChI=1S/C4H2/c1-3-4-2/h1-2H +C4H ! +C4 ! Using C4 triplet from Burcat +a-C3H4 ! allene IYABWNGZIDDRAK-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1-2H2 +p-C3H4 ! propyne MWWATHDPGQKSAR-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1H,2H3 +C3H3 ! propargyl DITHIFQMPPCBCU-UHFFFAOYSA-N InChI=1S/C3H3/c1-3-2/h1H,2H2 +C3H2 ! 1-propynyl LPUFMQSFYARLPQ-UHFFFAOYSA-N InChI=1S/C3H2/c1-3-2/h1H2 +C2H4 ! ethylene VGGSQFUCUMXWEO-UHFFFAOYSA-N InChI=1S/C2H4/c1-2/h1-2H2 +C2H3 ! vinyl ORGHESHFQPYLAO-UHFFFAOYSA-N InChI=1S/C2H3/c1-2/h1H/2H2 +C2H2 ! acetylene HSFWRNGVRCDJHI-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1-2H +H2CC ! vinylidene SNVLJLYUUXKWOJ-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1H2 +C2H ! ethynyl XEHVFKKSDRMODV-UHFFFAOYSA-N InChI=1S/C2H/c1-2/h1H +CH4 ! methane +CH3 ! methyl WCYWZMWISLQXQU-UHFFFAOYSA-N InChI=1S/CH3/h1H3 +CH2(s) ! singlet carbene HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 +CH ! +H2 ! hydrogen UFHFLCQGNIYNRP-UHFFFAOYSA-N InChI=1S/H2/h1H +H ! hydrogen-atom YZCKVEUIGOORGS-UHFFFAOYSA-N InChI=1S/H +Ar ! argon XKRFYHLGVUSROY-UHFFFAOYSA-N InChI=1S/Ar +Kr ! krypton DNNSSWSSYDEUBZ-UHFFFAOYSA-N InChI=1S/Kr +Ne ! neon GKAOGPIIYCISHV-UHFFFAOYSA-N InChI=1S/Ne +END + + +THERMO ALL + 300.000 1000.000 6000.000 +! +C12H10 biphenyl g 8/00C 12H 10 G 200.000 6000.000 1000.00 1 + 2.28963620e+01 3.68453189e-02-1.35016357e-05 2.20802787e-09-1.33358137e-13 2 + 1.07395923e+04-1.00509573e+02 1.94600056e-01 5.35259888e-02 8.55000841e-05 3 +-1.63903525e-07 7.29975666e-11 1.90021492e+04 2.72148992e+01 4 +! +C12H8 biphenylen T 8/14C 12H 8 G 200.000 6000.000 1000.00 1 + 2.14943346e+01 3.31238854e-02-1.20651081e-05 1.96677465e-09-1.18566034e-13 2 + 3.97273863e+04-9.46644256e+01-9.26510662e-01 5.29144662e-02 7.56324038e-05 3 +-1.51364316e-07 6.81452776e-11 4.77004412e+04 3.06183525e+01 4 +! +C8H8 styrene T12/10C 8H 8 G 200.000 6000.000 1000.00 1 + 1.55820120e+01 2.66093018e-02-9.56144870e-06 1.54378205e-09-9.24814823e-14 2 + 1.03197319e+04-5.98622481e+01 1.12656107e+00 3.17044880e-02 7.38511452e-05 3 +-1.29131757e-07 5.65307288e-11 1.57676346e+04 2.25936971e+01 4 +! +aC8H7 a-styryl T12/07C 8H 7 G 200.000 6000.000 1000.00 1 + 1.61678053e+01 2.34869894e-02-8.45465097e-06 1.36664033e-09-8.19389188e-14 2 + 3.67356818e+04-5.98456163e+01 5.95576002e-01 4.31715811e-02 3.39695049e-05 3 +-8.55153149e-08 4.02634981e-11 4.19756314e+04 2.57011560e+01 4 +! +bC8H7 b-styryl T12/07C 8H 7 G 200.000 6000.000 1000.00 1 + 1.60668682e+01 2.35522834e-02-8.47352807e-06 1.36928204e-09-8.20829942e-14 2 + 3.98109546e+04-6.01469382e+01 2.78678850e-01 4.12517677e-02 4.27417783e-05 3 +-9.66212597e-08 4.47818574e-11 4.52024803e+04 2.70544015e+01 4 +! +oC8H7 C6H4CH=CH2 T12/07C 8H 7 G 200.000 6000.000 1000.00 1 + 1.57334515e+01 2.38965492e-02-8.60829763e-06 1.39223384e-09-8.35065775e-14 2 + 4.08827573e+04-5.82476667e+01 1.17830774e+00 3.40765502e-02 5.85065530e-05 3 +-1.10953244e-07 4.95222636e-11 4.61414992e+04 2.36053284e+01 4 +! +C8H2 linear T11/07C 8H 2 G 200.000 6000.000 1000.00 1 + 1.63586996e+01 1.08592595e-02-3.91654796e-06 6.34107033e-10-3.80413156e-14 2 + 1.02366984e+05-5.56746562e+01-3.26701608e-01 9.43328676e-02-1.72876384e-04 3 + 1.56816538e-07-5.40488426e-11 1.05392079e+05 2.20322120e+01 4 +! +C8H6 Phenylacetyl T12/06C 8H 6 G 200.000 6000.000 1000.00 1 + 1.63582907e+01 2.11974105e-02-7.65817215e-06 1.24134505e-09-7.45327960e-14 2 + 3.10375340e+04-6.22520227e+01-2.74707918e+00 7.78284438e-02-6.69709932e-05 3 + 2.37972496e-08-8.43279765e-13 3.61131008e+04 3.54221257e+01 4 +! +! ATcT 2/21/2020 +15HD 1,5-hexadiyne C 6H 6 G 300.000 3000.000 898.15 1 + 7.03617232e+00 3.08304983e-02-1.56559924e-05 3.85299360e-09-3.72307052e-13 2 + 4.70288546e+04-8.83937043e+00 1.17107187e+00 5.01491805e-02-3.65578933e-05 3 + 1.09324934e-08 5.48742620e-15 4.83567094e+04 2.03535280e+01 4 +! +! ATcT 2/21/2020 +34DMCB 3,4-dimethylenec C 6H 6 G 300.000 3000.000 904.14 1 + 5.98209397e+00 3.31734439e-02-1.73680684e-05 4.38640389e-09-4.33142339e-13 2 + 3.74285327e+04-8.94212746e+00-2.16685517e+00 5.60100620e-02-3.33294848e-05 3 +-1.18423724e-11 5.25358303e-12 3.94422124e+04 3.25376675e+01 4 +! +! ATcT 2/21/2020 skips before +Fulvene hihosilver C 6H 6 G 300.000 3000.000 884.56 1 + 4.57626928e+00 3.57844055e-02-1.92593524e-05 4.99099950e-09-5.04211214e-13 2 + 2.43885046e+04-1.77678175e+00-3.98662925e+00 6.02892716e-02-3.67043816e-05 3 +-3.25336720e-11 6.05151614e-12 2.64595517e+04 4.16277071e+01 4 +! +Benzene ATcT 2/21/2020 C 6H 6 G 300.000 3000.000 894.10 1 + 3.71970092e+00 3.67098514e-02-1.95969797e-05 5.02685209e-09-5.02544326e-13 2 + 6.87201291e+03-2.85622592e-01-3.07380826e+00 4.60607126e-02 1.90700171e-08 3 +-3.59248411e-08 1.83094104e-11 8.92781957e+03 3.64318638e+01 4 +! +! ATcT 2/21/2020 +13HD5Y 1,3-hexadiene-5- C 6H 6 G 300.000 3000.000 917.79 1 + 8.28838349e+00 2.73908462e-02-1.24784121e-05 2.65868865e-09-2.14774317e-13 2 + 3.75890624e+04-1.60722597e+01-1.96454869e-04 5.07304337e-02-2.97219662e-05 3 +-3.85149944e-12 4.64902488e-12 3.96487542e+04 2.61371579e+01 4 +! +! ATcT 2/21/2020 +12HD5Y 1,2-hexadiene-5- C 6H 6 G 300.000 3000.000 959.81 1 + 6.75018002e+00 3.16900448e-02-1.63432080e-05 4.07781140e-09-3.98800682e-13 2 + 4.69133276e+04-6.43289287e+00-4.00669431e-01 5.82773435e-02-5.28777031e-05 3 + 2.59740053e-08-5.19674796e-12 4.84342359e+04 2.85441299e+01 4 +! +! ATcT 2/21/2020 +2E13BD 2-ethynyl-1,3-bu C 6H 6 G 300.000 3000.000 908.40 1 + 1.11158149e+01 2.38421868e-02-1.07996778e-05 2.32643921e-09-1.93486446e-13 2 + 3.71852358e+04-3.23962818e+01-2.67231564e+00 6.92366412e-02-6.04538826e-05 3 + 2.01917811e-08 3.40771673e-15 4.03221548e+04 3.62773943e+01 4 +! +C6H5 phenyl radi T07/10C 6H 5 G 200.000 6000.000 1000.00 1 + 1.09540673e+01 1.82072569e-02-6.63331157e-06 1.08125690e-09-6.51736617e-14 2 + 3.51098413e+04-3.64320659e+01 4.91024498e-01 1.72669813e-02 7.02556406e-05 3 +-1.13389805e-07 4.89202543e-11 3.92340510e+04 2.42505364e+01 4 +! +cisC6H4 cis-1,5 A02/05C 6H 4 G 200.000 6000.000 1000.00 1 + 1.22388926e+01 1.36279082e-02-4.80715345e-06 7.66746640e-10-4.55210640e-14 2 + 5.81401255e+04-3.70117245e+01-4.36293187e-01 6.12732353e-02-7.68492543e-05 3 + 5.18458875e-08-1.40527024e-11 6.10383325e+04 2.53964956e+01 4 +! +oC6H4 o-benzyne A02/05C 6H 4 G 200.000 6000.000 1000.00 1 + 1.05707063e+01 1.56860613e-02-5.68267148e-06 9.22956737e-10-5.54966417e-14 2 + 5.04976657e+04-3.32563927e+01 7.21604591e-01 2.47976151e-02 3.16372209e-05 3 +-6.53230986e-08 2.96082142e-11 5.39797980e+04 2.16733825e+01 4 +! +C6H3 CH2=C=C=C=C=CT10/11C 6H 3 G 200.000 6000.000 1000.00 1 + 1.20132339e+01 1.14461128e-02-4.08884040e-06 6.57753914e-10-3.92832116e-14 2 + 8.25892145e+04-3.35118700e+01 1.50089155e+00 5.45901804e-02-7.88221454e-05 3 + 6.27969099e-08-2.00768594e-11 8.49133510e+04 1.76237455e+01 4 +! +C6H2 triacetylen T 8/10C 6H 2 G 200.000 6000.000 1000.00 1 + 1.25237986e+01 8.78597449e-03-3.13663802e-06 5.04347263e-10-3.01110703e-14 2 + 7.97838798e+04-3.88501187e+01-5.94408010e-01 7.46613698e-02-1.35848115e-04 3 + 1.22198283e-07-4.17697584e-11 8.21259933e+04 2.21178523e+01 4 +! +C6H T11/07 C 6H 1 G 200.000 6000.000 1000.00 1 + 1.16156848e+01 7.15667038e-03-2.60557304e-06 4.24485063e-10-2.55749647e-14 2 + 1.16137629e+05-3.23417577e+01 9.05835416e-01 6.07760651e-02-1.12133809e-04 3 + 1.02799034e-07-3.57814333e-11 1.18104727e+05 1.75980990e+01 4 +! +C4H5 1-Butayn-4yl T10/13C 4H 5 G 200.000 6000.000 1000.00 1 + 9.14742675e+00 1.31171343e-02-4.58508051e-06 7.26399139e-10-4.29081515e-14 2 + 4.14822768e+04-2.01678929e+01 1.19684515e+00 4.06756963e-02-4.17819232e-05 3 + 2.33234920e-08-5.05113871e-12 4.34048978e+04 1.95123319e+01 4 +! +C4H4 CYbutadiene T10/06C 4H 4 G 200.000 6000.000 1000.00 1 + 6.15799403e+00 1.38046928e-02-4.89065781e-06 7.82030467e-10-4.64999095e-14 2 + 4.88765056e+04-1.02472098e+01 1.66450475e+00 1.28883888e-02 3.00130083e-05 3 +-5.09682379e-08 2.22098957e-11 5.06798795e+04 1.59431761e+01 4 +! +! 1 butene-3-yne, vinylacetylene +! bC4H4 1-butene-3 T06/04C 4.H 4. 0. 0.G 200.000 6000.000 1000. 1 +! 7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2 +! 3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3 +! -3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4 +! Was using C4H3 E-1yl Radical but need to check if including +C4H3 E-1yl RadicalT06/04C 4H 3 G 200.000 6000.000 1000.00 1 + 8.44631306e+00 9.07291526e-03-3.18681201e-06 5.06725048e-10-3.00149855e-14 2 + 6.20007365e+04-1.77938854e+01 5.54263934e-01 3.86185425e-02-4.70818280e-05 3 + 3.06240321e-08-7.90588421e-12 6.37974910e+04 2.10542043e+01 4 +! +!C4H3 i-2yl Rad T06/04C 4.H 3. 0. 0.G 200.000 6000.000 1000. 1 +! 8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2 +! 5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3 +! 1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4 +C4H2 diacetylene T 2/16C 4H 2 G 200.000 6000.000 1000.00 1 + 8.65615648e+00 6.74465042e-03-2.36868410e-06 3.76553454e-10-2.22995205e-14 2 + 5.22459295e+04-2.18462806e+01-5.02389168e-01 5.25164044e-02-9.29945578e-05 3 + 8.17206506e-08-2.73537313e-11 5.38574848e+04 2.06780532e+01 4 +! +C4H T11/07 C 4H 1 G 200.000 6000.000 1000.00 1 + 7.71800442e+00 5.12536823e-03-1.83737720e-06 2.96241205e-10-1.77194924e-14 2 + 9.10681562e+04-1.51617127e+01 9.38092844e-01 3.85919898e-02-6.86754710e-05 3 + 6.13264695e-08-2.08965640e-11 9.23123334e+04 1.65009843e+01 4 +! +C4 triplet T05/09 C 4 G 200.000 6000.000 1000.00 1 + 5.82677899e+00 5.83329662e-03-2.15836958e-06 3.43725387e-10-2.02423736e-14 2 + 1.25415411e+05-4.21229950e+00 3.68513415e+00 1.84222993e-02-3.11974431e-05 3 + 2.96449807e-08-1.07297820e-11 1.25758840e+05 5.42249286e+00 4 +! +a-C3H4 allene L 8/89C 3H 4 G 200.000 6000.000 1000.00 1 + 6.31687220e+00 1.11337280e-02-3.96293780e-06 6.35642380e-10-3.78755400e-14 2 + 2.01174950e+04-1.09957660e+01 2.61304450e+00 1.21225750e-02 1.85398800e-05 3 +-3.45251490e-08 1.53350790e-11 2.15415670e+04 1.02261390e+01 4 +! +p-C3H4 propyne T 2/90C 3H 4 G 200.000 6000.000 1000.00 1 + 6.02524000e+00 1.13365420e-02-4.02233910e-06 6.43760630e-10-3.82996350e-14 2 + 1.96209420e+04-8.60437850e+00 2.68038690e+00 1.57996510e-02 2.50705960e-06 3 +-1.36576230e-08 6.61542850e-12 2.08023740e+04 9.87693510e+00 4 +! +C3H3 propargyl T 7/11C 3H 3 G 200.000 6000.000 1000.00 1 + 7.14221719e+00 7.61902211e-03-2.67460030e-06 4.24914904e-10-2.51475443e-14 2 + 3.95709594e+04-1.25848690e+01 1.35110873e+00 3.27411291e-02-4.73827407e-05 3 + 3.76310220e-08-1.18541128e-11 4.07679941e+04 1.52058598e+01 4 +! +C3H2 1-propynyl T 6/16C 3H 2 G 200.000 6000.000 1000.00 1 + 6.67324582e+00 5.57729100e-03-1.99180291e-06 3.20289423e-10-1.91216473e-14 2 + 6.42843566e+04-1.03146324e+01 2.43417310e+00 1.73013088e-02-1.18294142e-05 3 + 1.02757825e-09 1.62625574e-12 6.54347265e+04 1.15155251e+01 4 +! +! C2H4 ATcT ver. 1.122, DHf298 = 52.45 0.13 kJ/mol - fit JAN17 +C2H4 ethylene ATcT3EC 2H 4 G 200.000 6000.000 1000.00 1 + 4.14446010e+00 1.02648277e-02-3.61246996e-06 5.74008727e-10-3.39295896e-14 2 + 4.19059383e+03-1.14778318e+00 3.65150713e+00-5.35067462e-03 5.16486118e-05 3 +-6.36868930e-08 2.50743457e-11 5.11450775e+03 5.38560851e+00 4 +! +! C2H3 ATcT ver. 1.122, DHf298 = 296.91 0.33 kJ/mol - fit JAN17 +C2H3 vinyl radi ATcT3EC 2H 3 G 200.000 6000.000 1000.00 1 + 4.37211201e+00 7.46869010e-03-2.64715570e-06 4.22753257e-10-2.44958401e-14 2 + 3.38051964e+04 4.28771726e-01 3.12502174e+00 2.35136801e-03 2.36803425e-05 3 +-3.35092391e-08 1.39444106e-11 3.45243318e+04 8.81537658e+00 4 +! +! HCCH ATcT ver. 1.122, DHf298 = 228.27 0.13 kJ/mol - fit JAN17 +C2H2 acetylene ATcT3EC 2H 2 G 200.000 6000.000 1000.00 1 + 4.66165760e+00 4.88861739e-03-1.61257351e-06 2.48284097e-10-1.39736824e-14 2 + 2.57695270e+04-4.01062351e+00 6.26263508e-01 2.47263532e-02-3.89555894e-05 3 + 3.16484975e-08-9.87351295e-12 2.64555796e+04 1.46968104e+01 4 +! +! CCH2 ATcT ver. 1.122, DHf298 = 412.20 0.33 kJ/mol - fit JAN17 +H2CC vinylidene ATcT3EC 2H 2 G 200.000 6000.000 1000.00 1 + 4.47847876e+00 4.84707787e-03-1.76213069e-06 2.92788093e-10-1.76554272e-14 2 + 4.79490021e+04-7.84806167e-02 3.78897979e+00 5.91794674e-03-1.08086175e-06 3 +-1.85638085e-09 1.06887466e-12 4.81959632e+04 3.71766330e+00 4 +! +C2H ethynyl Rad T 5/10C 2H 1 G 200.000 6000.000 1000.00 1 + 3.66270248e+00 3.82492252e-03-1.36632500e-06 2.13455040e-10-1.23216848e-14 2 + 6.71683790e+04 3.92205792e+00 2.89867676e+00 1.32988489e-02-2.80733327e-05 3 + 2.89484755e-08-1.07502351e-11 6.70616050e+04 6.18547632e+00 4 +! +! CH4 ATcT ver. 1.122, DHf298 = -74.519 0.057 kJ/mol - fit JAN17 +CH4 ATcT3E C 1H 4 G 200.000 6000.000 1000.00 1 + 1.68377091e+00 1.00130251e-02-3.31267639e-06 5.30233546e-10-3.13372430e-14 2 +-1.00187792e+04 9.71477402e+00 5.00701913e+00-1.26484158e-02 4.66821073e-05 3 +-4.59210565e-08 1.57633618e-11-1.02223522e+04-4.04227377e+00 4 +! +! CH3 ATcT ver. 1.122, DHf298 = 146.374 0.080 kJ/mol - fit JAN17 +CH3 ATcT3E C 1H 3 G 200.000 6000.000 1000.00 1 + 2.92198336e+00 5.37478625e-03-1.99748367e-06 2.97584806e-10-1.71860088e-14 2 + 1.65446753e+04 5.25396822e+00 3.61264389e+00 3.09209041e-03 9.25474611e-07 3 +-1.65776770e-09 6.07243533e-13 1.63849955e+04 1.79994780e+00 4 +! +! CH2 ATcT ver. 1.122, DHf298 = 429.03 0.13 kJ/mol - fit JAN17 +CH2(s) ATcT3E C 1H 2 G 200.000 6000.000 1000.00 1 + 2.86931299e+00 3.39756979e-03-1.00599964e-06 1.50562822e-10-8.61237607e-15 2 + 5.06285244e+04 5.53163503e+00 4.18489675e+00-2.16396813e-03 7.68523621e-06 3 +-5.98243427e-09 1.67910304e-12 5.03923371e+04-7.17772105e-01 4 +! +! CH ATcT ver. 1.122, DHf298 = 596.12 0.11 kJ/mol - fit JAN17 +CH ATcT3E C 1H 1 G 200.000 6000.000 1000.00 1 + 2.74988924e+00 1.36248089e-03-2.71161485e-07 2.47828427e-11-1.18067699e-15 2 + 7.08999411e+04 6.13979299e+00 3.49602032e+00 2.77423807e-04-1.57433829e-06 3 + 3.07038632e-09-1.40468135e-12 7.06500301e+04 2.05802158e+00 4 +! +! H2 ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 +H2 REF ELEMENT ATcT3EH 2 G 200.000 6000.000 1000.00 1 + 2.90207649e+00 8.68992581e-04-1.65864430e-07 1.90851899e-11-9.31121789e-16 2 +-7.97948726e+02-8.45591320e-01 2.37694204e+00 7.73916922e-03-1.88735073e-05 3 + 1.95517114e-08-7.17095663e-12-9.21173081e+02 5.47184736e-01 4 +! +! H ATcT ver. 1.122, DHf298 = 217.998 0.000 kJ/mol - fit JAN17 +H ATcT3E H 1 G 200.000 6000.000 1000.00 1 + 2.49985211e+00 2.34582548e-07-1.16171641e-10 2.25708298e-14-1.52992005e-18 2 + 2.54738024e+04-4.45864645e-01 2.49975925e+00 6.73824499e-07 1.11807261e-09 3 +-3.70192126e-12 2.14233822e-15 2.54737665e+04-4.45574009e-01 4 +! +! Ar ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 +Ar REF ELEMENT ATcT3EAr 1 G 200.000 6000.000 1000.00 1 + 2.49989176e+00 1.56134837e-07-7.76108557e-11 1.52928085e-14-1.05304493e-18 2 +-7.45328403e+02 4.38029835e+00 2.49988611e+00 2.13037960e-07 8.97320772e-10 3 +-2.31395752e-12 1.30201393e-15-7.45354481e+02 4.38024367e+00 4 +! +Kr REF ELEMENT g 8/97Kr 1 G 200.000 6000.000 1000.00 1 + 2.50001436e+00-2.78190281e-08 1.74071629e-11-4.31400304e-15 3.66743374e-19 2 +-7.45380247e+02 5.49087778e+00 2.50000000e+00 0.00000000e+00 0.00000000e+00 3 + 0.00000000e+00 0.00000000e+00-7.45375000e+02 5.49095651e+00 4 +! +Ne REF ELEMENT g 5/97Ne 1 G 200.000 6000.000 1000.00 1 + 2.50000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 2 +-7.45375000e+02 3.35532272e+00 2.50000000e+00 0.00000000e+00 0.00000000e+00 3 + 0.00000000e+00 0.00000000e+00-7.45375000e+02 3.35532272e+00 4 +END + + +REACTIONS CAL/MOLE MOLES +! =============================================================================================================================================================================================== +! Reaction A N Ea Author Reference/DOI Comment +! =============================================================================================================================================================================================== +! =============================================================================== +! Styrene Reactions +! =============================================================================== +! Unimolecular Initiation ------------------------------------------------------- +C8H8 <=> Benzene + H2CC 1.3735815E+011 0.0000000E+000 7.7960167E+004 ! PW This study +C8H8 <=> oC6H4 + C2H4 3.9793051E+038 -7.4952954E+000 8.1919300E+004 ! PW This study +C8H8 <=> aC8H7 + H 1.1172959E+016 0.0000000E+000 1.1940000E+005 ! PW This study +! C8H8 = bC8H7 + H 5.0000000E+015 0.0000000E+00 1.0940000E+05 ! PW This study +! C8H8 = oC8H7 + H 5.0000000E+015 0.0000000E+00 1.0940000E+05 ! PW This study +! C8H8 = C6H5 + C2H3 3.1600000E+017 0.0000000E+00 1.2000000E+05 ! PW This study +! Styrene + Radical Reactions --------------------------------------------------- +C8H8 + H <=> aC8H7 + H2 1.2670000E+007 1.9300000E+000 1.0460000E+004 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Estimated from C3H6+H (JSF) +C8H8 + H <=> bC8H7 + H2 2.5350000E+007 1.9300000E+000 1.2951000E+004 ! Richter 10.1016/j.combustflame.2005.07.019 k*1/2 Richter note: analogous C2H4 from 10.1021/jp9606568 +C8H8 + H <=> oC8H7 + H2 3.4653804E+014 0.0000000E+000 1.6110265E+004 ! PW This study k(Benzene + H = C6H5 + H2) +C8H8 + H <=> Benzene + C2H3 2.4000000E+013 0.0000000E+000 5.1230000E+003 ! Dagaut 10.1016/j.proci.2010.05.013 NEW: IPSO addition (86ROB/TSA*DAG*2 id toluen 06/10/2000) +C4H5 + C4H4 <=> C8H8 + H 3.1600000E+011 0.0000000E+000 3.7000000E+003 ! Dagaut 10.1016/j.proci.2010.05.013 NEW: k(buta-1/3-diene + propyne) +C8H8 + CH3 <=> aC8H7 + CH4 7.8000000E+006 2.0000000E+000 5.2346000E+003 ! Chaumeix 10.1016/j.combustflame.2016.08.026 adjusted based on thermo data +C8H8 + CH3 => bC8H7 + CH4 1.5610000E+005 2.0000000E+000 1.1393600E+004 ! Chaumeix 10.1016/j.combustflame.2016.08.026 CRECK for c2h4/2 +C8H8 + CH3 => oC8H7 + CH4 1.6000000E+012 0.0000000E+000 1.5000000E+004 ! Chaumeix 10.1016/j.combustflame.2016.08.026 as toluene +C8H8 + H => C6H5 + C2H4 2.4450000E+037 -6.3100000E+000 3.1672780E+004 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Tokmakov and Lin 2004 JPCA, *1.5 +C6H5 + C2H4 => C8H8 + H 5.4300000E+028 -4.2400000E+000 2.3866000E+004 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Tokmakov and Lin 2004 JPCA, *1.5 +! Styrl Isomerization Reactions ------------------------------------------------- +bC8H7 + H <=> aC8H7 + H 1.0000000E+014 0.0000000E+000 0.0000000E+000 ! Miller 10.1016/0010-2180(92)90124-8 NEW: k(HCCHCCH+H=H2CCCCH+H) +bC8H7 => aC8H7 4.8977882E+012 4.5000000E-001 4.5740000E+004 ! Lin 10.1021/ja0301121 1 atm? +aC8H7 => bC8H7 6.6069345E+013 1.4000000E-001 5.3120000E+004 ! Lin 10.1021/ja0301121 +bC8H7 => oC8H7 2.0417379E+010 7.0000000E-001 2.7500000E+004 ! Lin 10.1021/ja0301121 +oC8H7 => bC8H7 4.5708819E+009 8.1000000E-001 2.6270000E+004 ! Lin 10.1021/ja0301121 +! Styrl Unimolecular Decomposition +bC8H7 <=> C8H6 + H 3.8018940E+011 8.2000000E-001 3.8910000E+004 ! Lin 10.1021/ja0301121 +aC8H7 <=> C8H6 + H 1.2302688E+013 5.5000000E-001 4.2580000E+004 ! Lin 10.1021/ja0301121 +C6H5 + C2H2 <=> aC8H7 8.6000000E+044 -1.0500000E+001 1.3145315E+004 ! PW This study 10 atm, estimated from (C6H5+C2H2 = bC8H7) + PLOG / 2.6315789E-002 8.6000000E+044 -1.0500000E+001 1.3145315E+004 / + PLOG / 5.2631579E-002 1.4000000E+043 -9.8700000E+000 1.2906310E+004 / + PLOG / 1.0000000E+000 6.7000000E+034 -7.0400000E+000 1.0994264E+004 / + PLOG / 1.0000000E+001 2.3000000E+027 -4.5600000E+000 9.0822180E+003 / +C6H5 + C2H2 <=> bC8H7 8.6000000E+044 -1.0500000E+001 1.3145315E+004 ! Bozzelli 10.1021/jp002428q 10 atm + PLOG / 2.6315789E-002 8.6000000E+044 -1.0500000E+001 1.3145315E+004 / + PLOG / 5.2631579E-002 1.4000000E+043 -9.8700000E+000 1.2906310E+004 / + PLOG / 1.0000000E+000 6.7000000E+034 -7.0400000E+000 1.0994264E+004 / + PLOG / 1.0000000E+001 2.3000000E+027 -4.5600000E+000 9.0822180E+003 / +C6H5 + C2H2 <=> oC8H7 7.9000000E+051 -1.2410000E+001 1.7686424E+004 ! Bozzelli 10.1021/jp002428q 10 atm + PLOG / 2.6315789E-002 7.9000000E+051 -1.2410000E+001 1.7686424E+004 / + PLOG / 5.2631579E-002 6.1000000E+050 -1.1970000E+001 1.8164436E+004 / + PLOG / 1.0000000E+000 1.1000000E+041 -8.6100000E+000 1.8164436E+004 / + PLOG / 1.0000000E+001 5.2000000E+027 -4.3800000E+000 1.5774379E+004 / +C6H5 + C2H <=> C8H6 1.2000000E+027 -4.2200000E+000 7.2000000E+003 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Source: Refer to c6h5+c2h3=c6h5c2h3 1997 Wang&Frenklach RRKm +! =============================================================================== +! Benzene Reactions +! =============================================================================== +! useful sources: +! Ranzi 10.1016/j.combustflame.2013.02.013 +! 10.1016/S0082-0784(85)80569-5 +! Isomerization------------------------------------------------------------------ +! C3H3 + C3H3 = 15HD 2.9448269E+013 -2.7800000E-01 3.0324737E +2E13BD <=> Fulvene 5.7543994E+076 -1.8670000E+001 9.5531000E+004 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 5.7543994E+076 -1.8670000E+001 9.5531000E+004 / + PLOG / 1.0000000E+000 2.3442288E+056 -1.2550000E+001 8.6405000E+004 / + PLOG / 1.0000000E+001 4.8977882E+026 -4.1440000E+000 6.5424000E+004 / +2E13BD <=> Benzene 6.7608298E+098 -2.4580000E+001 1.2231000E+005 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 6.7608298E+098 -2.4580000E+001 1.2231000E+005 / + PLOG / 1.0000000E+000 1.6218101E+053 -1.1340000E+001 1.0021000E+005 / + PLOG / 1.0000000E+001 2.8183829E+051 -1.0680000E+001 1.0695000E+005 / +Fulvene <=> Benzene 5.6234133E+081 -1.9360000E+001 1.2150000E+005 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 5.6234133E+081 -1.9360000E+001 1.2150000E+005 / + PLOG / 1.0000000E+000 1.4454398E+045 -8.9000000E+000 9.6999000E+004 / + PLOG / 1.0000000E+001 2.9512092E+031 -4.9700000E+000 8.8465000E+004 / +15HD <=> 34DMCB 6.5000000E+010 0.0000000E+000 3.3360000E+004 ! Tranter 10.1021/jp037310z +34DMCB <=> 13HD5Y 4.1000000E+012 0.0000000E+000 5.0530000E+004 ! Tranter 10.1021/jp052797s +34DMCB <=> Fulvene 1.4400000E+013 0.0000000E+000 5.1150000E+004 ! Tranter 10.1021/jp052797s +13HD5Y <=> Benzene 3.7800000E+012 0.0000000E+000 4.8810000E+004 ! Tranter 10.1021/jp052797s +12HD5Y <=> 2E13BD 2.7500000E+010 0.0000000E+000 3.4960000E+004 ! Tranter 10.1021/jp050640u should go forward, compare thermo +! 2E13BD = Fulvene 6.6100000E+012 0.0000000E+00 5.8360000E+04 ! Tranter 10.1021/jp052797s +! Fulvene = 2E13BD 9.1200000E+015 0.0000000E+00 8.2700000E+04 ! Tranter 10.1021/jp052797s +! Fulvene = Benzene 9.8900000E+014 0.0000000E+00 7.0470000E+04 ! Tranter 10.1021/jp052797s +! Benzene = Fulvene 5.5300000E+018 0.0000000E+00 1.0040000E+05 ! Tranter 10.1021/jp052797s +! Dissociation------------------------------------------------------------------- +2E13BD => C6H5 + H 2.6915348E+084 -2.0140000E+001 1.2190000E+005 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 2.6915348E+084 -2.0140000E+001 1.2190000E+005 / + PLOG / 1.0000000E+000 4.1686938E+077 -1.7680000E+001 1.3352000E+005 / + PLOG / 1.0000000E+001 3.0902954E+043 -7.9280000E+000 1.1865000E+005 / +Fulvene <=> C6H5 + H 2.5703958E+097 -2.3160000E+001 1.5347000E+005 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 2.5703958E+097 -2.3160000E+001 1.5347000E+005 / + PLOG / 1.0000000E+000 2.2387211E+068 -1.4650000E+001 1.4257000E+005 / + PLOG / 1.0000000E+001 8.5113804E+024 -2.5050000E+000 1.1333000E+005 / +Benzene <=> C6H5 + H 1.3489629E+108 -2.5810000E+001 1.8175000E+005 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 1.3489629E+108 -2.5810000E+001 1.8175000E+005 / + PLOG / 1.0000000E+000 6.3095734E+060 -1.2400000E+001 1.4807000E+005 / + PLOG / 1.0000000E+001 5.4954087E+038 -6.1780000E+000 1.3200000E+005 / +! C6H5 + H (+M) = Benzene (+M) 1.0000000E+014 0.0000000E+00 0.00000000E+00 ! Wang USC Mech II +! LOW / 6.6000000E+075 -1.6300000E+01 7.00000000E+03 / USC Mech II note: (HW, RRKM) +! TROE / 1.0000000E+000 1.0000000E-001 5.8490000E+02 6.11300000E+03 / +! H2/ 2.000/ CH4/ 2.000/ +! H + Fulvene -> methylcyclopentadienyl, alpha-hydrofulvenyl, beta-hydrofulvenyl, h+benzene 10.1016/j.proci.2012.06.165 +Benzene + H <=> C6H5 + H2 3.4653804E+014 0.0000000E+000 1.6110265E+004 ! Olzmann 10.1524/zpch.2009.6036 +Benzene + C6H5 <=> C12H10 + H 2.0000000E+012 0.0000000E+000 1.1000000E+004 ! Laskin 10.1016/S0082-0784(96)80274-8 Estimated +! =============================================================================== +! Phenyl Reactions +! =============================================================================== +2 C6H5 <=> C12H10 3.2210688E+022 -2.8100000E+000 4.7891623E+003 ! Tranter 10.1021/jp1031064 +2 C6H5 <=> Benzene + oC6H4 1.7060824E-003 4.5700000E+000 -5.7430203E+003 ! Tranter 10.1021/jp1031064 +2 C6H5 <=> Benzene + cisC6H4 4.2854852E-004 4.5700000E+000 -5.7430203E+003 ! Tranter 10.1021/jp1031064 +C6H5 (+M) <=> oC6H4 + H (+M) 4.3000000E+012 6.2000000E-001 7.7300000E+004 ! Frenklach 10.1016/S0082-0784(00)80552-4 + LOW / 4.3000000E+015 6.2000000E-001 7.7300000E+004 / + TROE / 9.0200000E-001 6.9600000E+002 3.5800000E+002 3.8560000E+003 / +C6H5 + H <=> oC6H4 + H2 1.1800000E-006 6.1800000E+000 4.5400000E+003 ! Howard 10.1016/S0082-0784(00)80679-7 +C4H <=> C4 + H 1.3500000E+014 0.0000000E+000 1.1660000E+005 ! Just 10.1016/0010-2180(80)90056-5 A unc 0.85 +! C6H5 + C2H2 = C8H6 + H 4.6000000E+012 0.0000000E+00 7.9000000E+03 ! Laskin 10.1016/S0082-0784(96)80274-8 Estimated +C6H5 + C2H2 <=> C8H6 + H 2.0000000E+009 0.0000000E+000 8.0000000E+003 ! Ranzi 10.1016/j.combustflame.2013.02.013 +! =============================================================================== +! Ortho-Benzyne Reactions +! =============================================================================== +2 oC6H4 <=> C12H8 4.9545019E+009 8.2700000E-001 -1.3711709E+003 ! Tranter 10.1021/jp1031064 +oC6H4 + C2H2 <=> C8H6 2.0000000E+013 0.0000000E+000 2.0000000E+004 ! Frenklach 10.1016/S0082-0784(00)80552-4 Estimated +oC6H4 + M <=> C6H3 + H + M 4.4668359E+019 -1.0000000E+000 6.0000000E+004 ! Tranter 10.1016/j.proci.2014.05.049 Assumes c-C6H3 -> C6H3 is fast +oC6H4 <=> C4H2 + C2H2 3.9627803E+057 -1.3015000E+001 9.6629000E+004 ! Tranter 10.1016/j.proci.2014.05.049 + PLOG / 3.9473684E-002 3.9627803E+057 -1.3015000E+001 9.6629000E+004 / + PLOG / 7.8947368E-002 1.4157938E+060 -1.3595000E+001 1.0042300E+005 / + PLOG / 1.5789474E-001 1.1694994E+063 -1.4270000E+001 1.0474100E+005 / +C6H3 <=> C6H2 + H 2.2910000E+010 0.0000000E+000 3.6100000E+004 ! Frank 10.1016/j.proci.2006.07.084 From private communication with H. Wang +! =============================================================================== +! Allene/Propyne Reactions +! =============================================================================== +! if important Kiefer 10.1021/jp963314a +a-C3H4 <=> p-C3H4 6.0255959E+053 -1.2180000E+001 8.4276000E+004 ! Miller 10.1021/jp0221082 10 atm + PLOG / 3.9473684E-002 6.0255959E+053 -1.2180000E+001 8.4276000E+004 / + PLOG / 1.0000000E+000 7.7624712E+039 -7.8000000E+000 7.8446000E+004 / + PLOG / 1.0000000E+001 4.7863009E+048 -1.0000000E+001 8.8685000E+004 / +! 30 Torr +! PLOG / 7.8947368E-002 1.2050000E+054 -1.2180000E+01 8.4276000E+04 / ! 60 Torr (estimated k(30 Torr)*2) +! PLOG / 1.5789474E-001 2.4100000E+054 -1.2180000E+01 8.4276000E+04 / ! 120 Torr (estimated k(30 Torr)*4) +! 1 atm +! 10 atm +a-C3H4 <=> C3H3 + H 5.0120000E+040 -7.9700000E+000 1.0039950E+005 ! Kiefer 10.1021/jp963314a +p-C3H4 <=> C3H3 + H 5.0120000E+040 -7.7100000E+000 1.0169910E+005 ! Kiefer 10.1021/jp963314a +p-C3H4 + H <=> C2H2 + CH3 1.3180000E+005 2.5000000E+000 9.9960000E+002 ! Kawano 10.1002/kin.550210805 +a-C3H4 + H <=> C3H3 + H2 5.0120000E+006 2.0000000E+000 5.9994000E+003 ! Kiefer 10.1021/jp963314a estimate +p-C3H4 + H <=> C3H3 + H2 1.9950000E+014 0.0000000E+000 1.4999400E+004 ! Kiefer 10.1021/jp963314a estimate +p-C3H4 + C2H3 <=> C3H3 + C2H4 1.0000000E+012 0.0000000E+000 7.7000000E+003 ! Dagaut 10.1080/00102209008951627 +! C3H3 + H = C3H2 + H2 2.1400000E+005 2.5200000E+00 7.4530000E+03 ! Curran 10.1016/j.combustflame.2018.08.006 +! =============================================================================== +! Ethylene Reactions +! =============================================================================== +! Unimolecular +C2H3 + H (+M) <=> C2H4 (+M) 6.0800000E+012 2.7000000E-001 2.8000000E+002 ! GRI 3.0 + LOW / 6.0800000E+015 2.7000000E-001 2.8000000E+002 / + TROE / 7.8200000E-001 2.0750000E+002 2.6630000E+003 6.0950000E+003 / + CH4/ 2.000/ H2/ 2.000/ +C2H4 (+M) <=> H2CC + H2 (+M) 8.0000000E+012 4.4000000E-001 8.6770000E+004 ! GRI 3.0 + LOW / 8.0000000E+015 4.4000000E-001 8.6770000E+004 / + TROE / 7.3450000E-001 1.8000000E+002 1.0350000E+003 5.4170000E+003 / + CH4/ 2.000/ H2/ 2.000/ +! RH + R Abstraction +C2H4 + H <=> C2H3 + H2 5.0706426E+007 1.9300000E+000 1.2952597E+004 ! Slagle 10.1021/jp9606568 +C2H4 + CH3 <=> C2H3 + CH4 9.7558682E+002 2.9470000E+000 1.5148000E+004 ! Miller 10.1021/jp312712p + DUPLICATE +C2H4 + CH3 <=> C2H3 + CH4 8.1298902E-005 4.4170000E+000 8.8358000E+003 ! Miller 10.1021/jp312712p + DUPLICATE +! Radical Addition +CH4 + CH <=> C2H4 + H 1.3248710E+016 -9.4000000E-001 5.7628924E+001 ! Baulch 10.1063/1.1748524 +CH3 + CH2(s) <=> C2H4 + H 1.2000000E+013 0.0000000E+000 -5.7000000E+002 ! GRI 3.0 +! R + R Abstraction +C2H3 + H <=> H2CC + H2 6.0000000E+013 0.0000000E+000 0.0000000E+000 ! Wang USC Mech II Source: Estimated +C2H3 + CH3 <=> C2H2 + CH4 3.9200000E+011 0.0000000E+000 0.0000000E+000 ! Tsang 10.1063/1.555759 +2 C2H3 <=> C2H4 + C2H2 2.1077493E+013 0.0000000E+000 0.0000000E+000 ! Laufer 10.1021/cr030039x +! Vinylidene -------------------------------------------------------------------- +C2H2 (+M) <=> H2CC (+M) 8.0000000E+014 -5.2000000E-001 5.0750000E+004 ! Wang 10.1016/S0009-2614(99)00242-0 Source: RRKM with 97.7 kcal/mol for H2CC + LOW / 8.0000000E+017 -5.2000000E-001 5.0750000E+004 / + C2H2/ 2.500/ C2H4/ 2.500/ CH4/ 2.000/ H2/ 2.000/ +H2CC + H <=> C2H2 + H 1.0000000E+014 0.0000000E+000 0.0000000E+000 ! Wang 10.1016/S0009-2614(99)00242-0 Source: Estimated +H2CC + C2H2 (+M) <=> C4H4 (+M) 3.5000000E+005 2.0550000E+000 -2.4000000E+003 ! Wang 10.1016/S0009-2614(99)00242-0 Source: RRKM*0.8 + LOW / 3.5000000E+008 2.0550000E+000 -2.4000000E+003 / + TROE / 9.8000000E-001 5.6000000E+001 5.8000000E+002 4.1640000E+003 / + C2H2/ 3.000/ C2H4/ 3.000/ H2/ 2.000/ +C4H3 + H <=> H2CC + C2H2 1.6000000E+019 -1.6000000E+000 2.2200000E+003 ! Wang USC Mech II 1 atm, Source: RRKM WAN/FRE + PLOG / 2.6315789E-002 1.6000000E+019 -1.6000000E+000 2.2200000E+003 / + PLOG / 1.1842105E-001 1.3000000E+020 -1.8500000E+000 2.9600000E+003 / + PLOG / 1.0000000E+000 6.3000000E+025 -3.3400000E+000 1.0014000E+004 / +! =============================================================================== +! Acetylene Reactions +! =============================================================================== +! for nC4H5 and iC4H5 benzene 10.1021/jp0675126 +2 C2H2 <=> C4H4 1.5000000E+009 0.0000000E+000 3.7400000E+004 ! Ranzi 10.1021/ef402048q +! C4H4 = C2H2 + C2H2 1.3000000E+015 0.0000000E+00 8.2500000E+04 +2 C2H2 <=> C4H2 + H2 1.0000000E+013 0.0000000E+000 6.8200000E+004 ! Colket 10.1016/S0082-0784(88)80317-5 +C4H4 <=> C4H2 + H2 3.5000000E+011 0.0000000E+000 6.6000000E+004 ! Colket 10.1016/S0082-0784(88)80317-5 +2 C2H2 <=> C4H3 + H 2.0000000E+013 0.0000000E+000 8.1500000E+004 ! Gardiner 10.1016/S0082-0784(79)80057-0 +C4H4 <=> C4H3 + H 3.6820000E+019 -1.0000000E+000 1.1628200E+005 ! Colket 10.1016/S0082-0784(88)80317-5 +C2H3 + C2H <=> 2 C2H2 3.3000000E+009 0.0000000E+000 -1.9800000E+003 ! Tsang 10.1063/1.555759 +C2H + H2 <=> C2H2 + H 4.9000000E+005 2.5000000E+000 5.6000000E+002 ! Frenklach 10.1016/S0010-2180(97)00068-0 +! C2H2 + H = C2H + H2 5.7000000E+005 1.9000000E+00 3.0259000E+04 ! Kiefer 10.1080/00102209208951815 +C2H + H (+M) <=> C2H2 (+M) 1.7000000E+017 -1.0000000E+000 0.0000000E+000 ! GRI 3.0 + LOW / 1.7000000E+020 -1.0000000E+000 0.0000000E+000 / + TROE / 6.4640000E-001 1.3200000E+002 1.3150000E+003 5.5660000E+003 / +C2H2 + C2H <=> C4H3 1.5000000E+010 0.0000000E+000 0.0000000E+000 ! Ranzi 10.1021/ef402048q +! C2H2 + C4H4 = Benzene 6.0000000E+009 0.0000000E+00 3.7400000E+04 ! Colket 10.1016/S0082-0784(88)80317-5 +C2H3 + C2H2 <=> C4H4 + H 8.0000000E+008 0.0000000E+000 5.0000000E+003 ! Frenklach 10.1016/S0010-2180(97)00068-0 +C4H5 + C2H2 <=> Benzene + H 5.0000000E+008 0.0000000E+000 5.0000000E+003 ! Frenklach 10.1016/S0010-2180(97)00068-0 +! C2H2 + C8H5 = C10H7 1.0000000E+009 0.0000000E+00 5.0000000E+03 ! Ranzi 10.1016/j.combustflame.2013.02.013 +C2H3 + H <=> C2H2 + H2 3.1622777E+013 0.0000000E+000 1.4000000E+003 ! Kiefer 10.1080/00102209208951815 +C2H3 <=> C2H2 + H 1.0000000E+040 -7.2000000E+000 5.0600000E+004 ! Kiefer 10.1080/00102209208951815 TODO: Check +C2H2 + H (+M) <=> C2H3 (+M) 1.7100000E+010 1.2660000E+000 2.7090000E+003 ! Miller 10.1039/B313645K + LOW / 1.7100000E+013 1.2660000E+000 2.7090000E+003 / + TROE / 7.8800000E-001 -1.0200000E+004 1.0000000E-030 0.0000000E+000 / + CH4/ 2.000/ H2/ 2.000/ +! =============================================================================== +! Vinylacetylene and Diacetylene Reactions +! =============================================================================== +C4H4 <=> C2H3 + C2H 1.0000000E+016 0.0000000E+000 1.0500000E+005 ! Colket 10.1016/0010-2180(89)90048-5 +2 C4H4 <=> C4H5 + C4H3 5.0000000E+013 0.0000000E+000 8.1500000E+004 ! Ranzi 10.1021/ef402048q +2 C4H4 <=> C8H8 1.2000000E+010 0.0000000E+000 3.7400000E+004 ! Ranzi 10.1021/ef402048q due to thermo, only goes forward +2 C4H4 <=> C8H6 + H2 1.0000000E+011 0.0000000E+000 4.4000000E+004 ! Ranzi 10.1021/ef402048q +2 C4H4 <=> Benzene + C2H2 2.5000000E+011 0.0000000E+000 4.4000000E+004 ! Ranzi 10.1021/ef402048q +C4H5 <=> C4H4 + H 5.0000000E+012 0.0000000E+000 4.4000000E+004 ! Unknown Source +C4H4 + H <=> C2H4 + C2H 2.0000000E+010 0.0000000E+000 2.0000000E+003 ! Ranzi 10.1021/ef402048q +C4H3 + H <=> C4H2 + H2 1.0000000E+011 0.0000000E+000 0.0000000E+000 ! Ranzi 10.1021/ef402048q +C4H2 + H <=> C4H3 2.5000000E+011 0.0000000E+000 3.0160000E+003 ! Klippenstein 10.1021/jp058017x +C6H2 + C2H <=> C8H2 + H 5.0000000E+009 0.0000000E+000 0.0000000E+000 ! Ranzi 10.1021/ef402048q +! C4H2 + C2H = C6H2 + H 7.5000000E+009 0.0000000E+00 0.0000000E+00 ! JetSurF 2.0 +C4H + H2 <=> C4H2 + H 4.9000000E+005 2.5000000E+000 5.6000000E+002 ! Frenklach 10.1016/S0082-0784(00)80552-4 Estimated from C2H + H2 => H + C2H2 +C6H2 + M <=> C6H + H + M 5.0000000E+016 0.0000000E+000 8.0066922E+004 ! Frenklach 10.1080/00102208708960325 +C2H2 + C2H <=> C4H2 + H 9.6000000E+013 0.0000000E+000 0.0000000E+000 ! Frenklach 10.1016/S0010-2180(97)00068-0 +C6H3 + C2H <=> 2 C4H2 5.5000000E+009 0.0000000E+000 0.0000000E+000 ! Ranzi 10.1021/ef402048q +2 C4H2 <=> C6H2 + C2H2 2.0000000E+013 0.0000000E+000 5.4000000E+004 ! Ranzi 10.1021/ef402048q +2 C4H2 <=> C8H2 + H2 2.5000000E+011 0.0000000E+000 4.4000000E+004 ! Ranzi 10.1021/ef402048q +C6H2 + C4H2 <=> C8H2 + C2H2 6.0000000E+012 0.0000000E+000 4.4000000E+004 ! Ranzi 10.1021/ef402048q +C4H2 + C2H2 <=> C6H2 + H2 1.0000000E+013 0.0000000E+000 6.8125000E+004 ! Ranzi 10.1021/ef402048q +C4H2 + C2H <=> C6H2 + H 9.6000000E+013 0.0000000E+000 0.0000000E+000 ! Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from C2H2+C2H=C4H2+H +C4H + C2H2 <=> C6H2 + H 9.6000000E+013 0.0000000E+000 0.0000000E+000 ! Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from C2H2+C2H=C4H2+H +C4H2 <=> C4H + H 2.2000000E+014 0.0000000E+000 1.1660000E+005 ! Just 10.1016/0010-2180(80)90056-5 +C4H + H (+M) <=> C4H2 (+M) 1.7000000E+017 -1.0000000E+000 0.0000000E+000 ! Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from GRI3.0 C2H+H(+M) = C2H2(+M) + LOW / 1.7000000E+020 -1.0000000E+000 0.0000000E+000 / + TROE / 6.4640000E-001 1.3200000E+002 1.3150000E+003 5.5660000E+003 / +! C4H2 + M = C4H + H + M 3.6000000E+016 0.0000000E+00 1.0650000E+05 ! PW Estimated from Just C2H2+M = C2H+H+M +C6H2 + C2H2 <=> C8H2 + H2 5.0000000E+010 0.0000000E+000 4.4000000E+004 ! Kiefer 10.1080/00102209208951815 +2 H + M <=> H2 + M 1.0000000E+018 -1.0000000E+000 0.0000000E+000 ! GRI 3.0 + Ar/ 0.630/ CH4/ 2.000/ H2/ 0.000/ +END \ No newline at end of file diff --git a/Development/Random Testing/mech test/nasa9-test-therm.dat b/Development/Random Testing/mech test/nasa9-test-therm.dat new file mode 100644 index 0000000..b1ca741 --- /dev/null +++ b/Development/Random Testing/mech test/nasa9-test-therm.dat @@ -0,0 +1,27 @@ + therm NASA9 + 200.00 1000.00 6000.00 20000. 3/19/02 +e- Ref-Species. Chase, 1998 3/82. + 3 912/98 E 1.00 0.00 0.00 0.00 0.00 0.000548579903 0.000 + 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01 + 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01 + 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01 +ALCL3 Gurvich,1996a pt1 p173 pt2 p134. + 2 tpis96 Al 1.00Cl 3.00 0.00 0.00 0.00 0 133.3405380 -584678.863 + 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16400.803 + 7.750600970D+04-1.440779717D+03 1.401744141D+01-6.381631240D-03 5.871674720D-06 +-2.908872278D-09 5.994050890D-13 -6.579343180D+04-4.494017799D+01 + 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16400.803 +-1.378630916D+05-5.579207290D+01 1.004190387D+01-1.682165339D-05 3.724664660D-09 +-4.275526780D-13 1.982341329D-17 -7.343407470D+04-2.045130429D+01 +AR Ref-Elm. Moore,1971. Gordon,1999.. + 1 g 3/98 Ar 1.00 0.00 0.00 0.00 0.00 0 39.9480000 0.000 + 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 -7.453750000D+02 4.379674910D+00 +END diff --git a/Development/Random Testing/mech test/nasa9-test.inp b/Development/Random Testing/mech test/nasa9-test.inp new file mode 100644 index 0000000..284f66c --- /dev/null +++ b/Development/Random Testing/mech test/nasa9-test.inp @@ -0,0 +1,10 @@ +! +! +! +! +ELEMENTS +O H Al Cl E Ar +END +SPECIES +ALCL3 e- AR +END diff --git a/Development/Random Testing/mech test/soln2ck.py b/Development/Random Testing/mech test/soln2ck.py new file mode 100644 index 0000000..08c2479 --- /dev/null +++ b/Development/Random Testing/mech test/soln2ck.py @@ -0,0 +1,593 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +''' +Adapted from Kyle Niemeyer's pyMARS Jul 24, 2019 + +Writes a solution object to a chemkin inp file +currently only works for Elementary, Falloff and ThreeBody Reactions +Cantera development version 2.3.0a2 required + +KE Niemeyer, CJ Sung, and MP Raju. Skeletal mechanism generation for surrogate fuels using directed relation graph with error propagation and sensitivity analysis. Combust. Flame, 157(9):1760--1770, 2010. doi:10.1016/j.combustflflame.2009.12.022 +KE Niemeyer and CJ Sung. On the importance of graph search algorithms for DRGEP-based mechanism reduction methods. Combust. Flame, 158(8):1439--1443, 2011. doi:10.1016/j.combustflflame.2010.12.010. +KE Niemeyer and CJ Sung. Mechanism reduction for multicomponent surrogates: A case study using toluene reference fuels. Combust. Flame, in press, 2014. doi:10.1016/j.combustflame.2014.05.001 +TF Lu and CK Law. Combustion and Flame, 154:153--163, 2008. doi:10.1016/j.combustflame.2007.11.013 + +''' + +import os, pathlib +from textwrap import fill + +import cantera as ct + +try: + import ruamel_yaml as yaml +except ImportError: + from ruamel import yaml + +# number of calories in 1000 Joules +CALORIES_CONSTANT = 4184.0 + +# Conversion from 1 debye to coulomb-meters +DEBEYE_CONVERSION = 3.33564e-30 + +def get_notes(path=None): + """Get notes by parsing input mechanism in yaml format + Parameters + ---------- + path : path or str, optional + Path of yaml file used as input in order to parse for notes + """ + + note = {'header': [], 'species_thermo': {}, 'species': {}, 'reaction': []} + + if path is None: return note + + with open(path, 'r') as yaml_file: + data = yaml.load(yaml_file, yaml.RoundTripLoader) + + # Header note + if 'description' in data: + note['header'] = data['description'] + else: + note['header'] = '' + + # Species and thermo_species notes + for species in data['species']: + if 'note' in species: + note['species'][species['name']] = species['note'] + else: + note['species'][species['name']] = '' + + if 'note' in species['thermo']: + note['species_thermo'][species['name']] = species['thermo']['note'] + else: + note['species_thermo'][species['name']] = '' + + if 'reactions' in data: + for rxn in data['reactions']: + if 'note' in rxn: + note['reaction'].append('! ' + rxn['note'].replace('\n', '\n! ')) + else: + note['reaction'].append('') + + return note + + +def eformat(f, precision=7, exp_digits=3): + s = f"{f: .{precision}e}" + if s == ' inf' or s == '-inf': + return s + else: + mantissa, exp = s.split('e') + exp_digits += 1 # +1 due to sign + return f"{mantissa}E{int(exp):+0{exp_digits}}" + + +def build_arrhenius(rate, reaction_order, reaction_type): + """Builds Arrhenius coefficient string based on reaction type. + Parameters + ---------- + rate : cantera.Arrhenius + Arrhenius-form reaction rate coefficient + reaction_order : int or float + Order of reaction (sum of reactant stoichiometric coefficients) + reaction_type : {cantera.ElementaryReaction, cantera.ThreeBodyReaction, cantera.PlogReaction} + Type of reaction + Returns + ------- + str + String with Arrhenius coefficients + """ + if reaction_type in [ct.ElementaryReaction, ct.PlogReaction]: + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order - 1) + + elif reaction_type == ct.ThreeBodyReaction: + pre_exponential_factor = rate.pre_exponential_factor * 1e3**reaction_order + + elif reaction_type in [ct.FalloffReaction, ct.ChemicallyActivatedReaction]: + raise ValueError('Function does not support falloff or chemically activated reactions') + else: + raise NotImplementedError('Reaction type not supported: ', reaction_type) + + activation_energy = rate.activation_energy / CALORIES_CONSTANT + arrhenius = [f'{eformat(pre_exponential_factor)}', + f'{eformat(rate.temperature_exponent)}', + f'{eformat(activation_energy)}'] + return ' '.join(arrhenius) + + +def build_falloff_arrhenius(rate, reaction_order, reaction_type, pressure_limit): + """Builds Arrhenius coefficient strings for falloff and chemically-activated reactions. + Parameters + ---------- + rate : cantera.Arrhenius + Arrhenius-form reaction rate coefficient + reaction_order : int or float + Order of reaction (sum of reactant stoichiometric coefficients) + reaction_type : {ct.FalloffReaction, ct.ChemicallyActivatedReaction} + Type of reaction + pressure_limit : {'high', 'low'} + string designating pressure limit + + Returns + ------- + str + Arrhenius coefficient string + """ + assert pressure_limit in ['low', 'high'], 'Pressure range needs to be high or low' + + # Each needs more complicated handling due if high- or low-pressure limit + if reaction_type == ct.FalloffReaction: + if pressure_limit == 'low': + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order) + elif pressure_limit == 'high': + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order - 1) + + elif reaction_type == ct.ChemicallyActivatedReaction: + if pressure_limit == 'low': + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order - 1) + elif pressure_limit == 'high': + pre_exponential_factor = rate.pre_exponential_factor * 1e3**(reaction_order - 2) + else: + raise ValueError('Reaction type not supported: ', reaction_type) + + activation_energy = rate.activation_energy / CALORIES_CONSTANT + arrhenius = [f'{eformat(pre_exponential_factor)}', + f'{eformat(rate.temperature_exponent)}', + f'{eformat(activation_energy)}' + ] + return ' '.join(arrhenius) + + +def build_falloff(parameters, falloff_function): + """Creates falloff reaction Troe parameter string + Parameters + ---------- + parameters : numpy.ndarray + Array of falloff parameters; length varies based on ``falloff_function`` + falloff_function : {'Troe', 'SRI'} + Type of falloff function + Returns + ------- + falloff_string : str + String of falloff parameters + """ + if falloff_function == 'Troe': + falloff = [f'{eformat(f)}'for f in parameters] + falloff_string = f"TROE / {' '.join(falloff)} /\n" + elif falloff_function == 'SRI': + falloff = [f'{eformat(f)}'for f in parameters] + falloff_string = f"SRI / {' '.join(falloff)} /\n" + else: + raise NotImplementedError(f'Falloff function not supported: {falloff_function}') + + return falloff_string + + +def species_data_text(species_list, note): + max_species_len = max([len(s) for s in species_list]) + if note: + max_species_len = max([16, max_species_len]) + species_txt = [] + for species in species_list: + text = f'{species:<{max_species_len}} ! {note[species]}\n' + species_txt.append(text) + + species_txt = ''.join(species_txt) + + else: + species_names = [f"{s:<{max_species_len}}" for s in species_list] + species_names = fill( + ' '.join(species_names), + width=72, # max length is 16, this gives 4 species per line + break_long_words=False, + break_on_hyphens=False + ) + + species_txt = f'{species_names}\n' + + text = ('SPECIES\n' + + species_txt + + 'END\n\n\n') + + return text + + +def thermo_data_text(species_list, note, input_type='included'): + """Returns thermodynamic data in Chemkin-format file. + Parameters + ---------- + species_list : list of cantera.Species + List of species objects + input_type : str, optional + 'included' if thermo will be printed in mech file, 'file' otherwise + """ + + if input_type == 'included': + thermo_text = ['THERMO ALL\n' + + ' 300.000 1000.000 6000.000\n'] + else: + thermo_text = ['THERMO\n' + + ' 300.000 1000.000 6000.000\n'] + + # write data for each species in the Solution object + for species in species_list: + composition_string = ''.join([f'{s:2}{int(v):>3}' + for s, v in species.composition.items() + ]) + + # first line has species name, space for notes/date, elemental composition, + # phase, thermodynamic range temperatures (low, high, middle), and a "1" + # total length should be 80 + + # attempt to split note and comment + comment = '!\n' + if len(note[species.name].split('\n', 1)) == 1: + note_str = note[species.name] + else: + note_str, comment_str = note[species.name].split('\n', 1) + comment_str = comment_str.replace('\n', '\n! ') + comment = f'{comment}!{comment_str}\n' + + name_and_note = f'{species.name} {note_str}' + species_string = (comment + + f'{name_and_note:<24}' + # name and date/note field + f'{composition_string:<20}' + + 'G' + # only supports gas phase + f'{species.thermo.min_temp:10.3f}' + + f'{species.thermo.max_temp:10.3f}' + + f'{species.thermo.coeffs[0]:8.2f}' + + 6*' ' + # unused atomic symbols/formula, and blank space + '1\n' + ) + + # second line has first five coefficients of high-temperature range, + # ending with a "2" in column 79 + species_string += ( + ''.join([f'{c:15.8e}' for c in species.thermo.coeffs[1:6]]) + + ' ' + + '2\n' + ) + + # third line has the last two coefficients of the high-temperature range, + # first three coefficients of low-temperature range, and "3" + species_string += ( + ''.join([f'{c:15.8e}' for c in species.thermo.coeffs[6:8]]) + + ''.join([f'{c:15.8e}' for c in species.thermo.coeffs[8:11]]) + + ' ' + + '3\n' + ) + + # fourth and last line has the last four coefficients of the + # low-temperature range, and "4" + + species_string += ( + ''.join([f'{c:15.8e}' for c in species.thermo.coeffs[11:15]]) + + 19*' ' + + '4\n' + ) + + thermo_text.append(species_string) + + if input_type == 'included': + thermo_text.append('END\n\n\n') + else: + thermo_text.append('END\n') + + return ''.join(thermo_text) + + +def write_transport_data(species_list, filename='generated_transport.dat'): + """Writes transport data to Chemkin-format file. + Parameters + ---------- + species_list : list of cantera.Species + List of species objects + filename : path or str, optional + Filename for new Chemkin transport database file + """ + geometry = {'atom': '0', 'linear': '1', 'nonlinear': '2'} + with open(filename, 'w') as trans_file: + + # write data for each species in the Solution object + for species in species_list: + + # each line contains the species name, integer representing + # geometry, Lennard-Jones potential well depth in K, + # Lennard-Jones collision diameter in angstroms, + # dipole moment in Debye, + # polarizability in cubic angstroms, and + # rotational relaxation collision number at 298 K. + species_string = ( + f'{species.name:<16}' + + f'{geometry[species.transport.geometry]:>4}' + + f'{(species.transport.well_depth / ct.boltzmann):>10.3f}' + + f'{(species.transport.diameter * 1e10):>10.3f}' + + f'{(species.transport.dipole / DEBEYE_CONVERSION):>10.3f}' + + f'{(species.transport.polarizability * 1e30):>10.3f}' + + f'{species.transport.rotational_relaxation:>10.3f}' + + '\n' + ) + + trans_file.write(species_string) + + +def reorder_reaction_equation(solution, reaction): + # Split Reaction Equation + rxn_eqn = reaction.equation + for reaction_direction in [' <=> ', ' <= ', ' => ']: + if reaction_direction in rxn_eqn: + break + for third_body in [' (+M)', ' + M', '']: # search eqn for third body + if third_body in rxn_eqn: # if reaches '', doesn't exist + break + + # Sort and apply to reaction equation + reaction_txt = [] + reaction_split = {'reactants': reaction.reactants, + 'products': reaction.products} + for n, (reaction_side, species) in enumerate(reaction_split.items()): + species_weights = [] + for key in species.keys(): + index = solution.species_index(key) + species_weights.append(solution.molecular_weights[index]) + + # Append coefficient to species + species_list = [] + for species_text, coef in species.items(): + if coef == 1.0: + species_list.append(species_text) + else: + species_list.append(f'{coef:.0f} {species_text}') + + species = species_list + + # Reorder species based on molecular weights + species = [x for y, x in sorted(zip(species_weights, species))][::-1] + reaction_txt.append(' + '.join(species) + third_body) + + reaction_txt = reaction_direction.join(reaction_txt) + + return reaction_txt + + +def write(solution, output_path='', input_yaml='', + skip_thermo=False, same_file_thermo=True, + skip_transport=False): + """Writes Cantera solution object to Chemkin-format file. + Parameters + ---------- + solution : cantera.Solution + Model to be written + output_path : path or str, optional + Path of file to be written; if not provided, use cd / 'solution.name' + input_yaml : path or str, optional + Path of yaml file used as input in order to parse for notes + skip_thermo : bool, optional + Flag to skip writing thermo data + same_file_thermo : bool, optional + Flag to write thermo data in the mechanism file + skip_transport : bool, optional + Flag to skip writing transport data in separate file + Returns + ------- + output_file_name : str + Name of output model file (.ck) + Examples + -------- + >>> gas = cantera.Solution('gri30.cti') + >>> soln2ck.write(gas) + reduced_gri30.ck + """ + if output_path: + if not isinstance(output_path, pathlib.PurePath): + output_path = pathlib.Path(output_path) + else: + main_path = pathlib.Path.cwd() + output_path = main_path / f'{solution.name}.ck' + + if output_path.is_file(): + output_path.unlink() + + main_path = output_path.parents[0] + basename = output_path.stem + output_files = [output_path] + + if input_yaml: + if not isinstance(input_yaml, pathlib.PurePath): + input_yaml = pathlib.Path(input_yaml) + + note = get_notes(input_yaml) + else: + note = get_notes() + + with open(output_path, 'w') as mech_file: + # Write title block to file + if note['header']: + mech_file.write(f'! {note["header"]}\n! \n') + mech_file.write('! Chemkin file converted from Cantera solution object\n! \n\n') + + # write species and element lists to file + element_names = ' '.join(solution.element_names) + mech_file.write( + 'ELEMENTS\n' + + f'{element_names}\n' + + 'END\n\n\n' + ) + + mech_file.write(species_data_text(solution.species_names, note['species'])) + + # Write thermo to file + if not skip_thermo and same_file_thermo: + mech_file.write(thermo_data_text(solution.species(), note['species_thermo'], + input_type='included')) + + # Write reactions to file + max_rxn_width = 3 + max([len(rxn.equation) for rxn in solution.reactions()] + [48]) + + mech_file.write('REACTIONS CAL/MOLE MOLES\n') + # Write data for each reaction in the Solution Object + for n, reaction in enumerate(solution.reactions()): + note['reaction'][n] = note['reaction'][n].rsplit('\n! ', 1) + if len(note['reaction'][n]) > 1: + reaction_string = f'{note["reaction"][n][0]}\n' + after_eqn_text = note['reaction'][n][-1].strip() + note['reaction'][n][-1] = f'! {after_eqn_text}' + else: + reaction_string = '' + + reaction_equation = reorder_reaction_equation(solution, reaction) + reaction_string += f'{reaction_equation:<{max_rxn_width}}' + + # The Arrhenius parameters that follow the equation string on the main line + # depend on the type of reaction. + if type(reaction) in [ct.ElementaryReaction, ct.ThreeBodyReaction]: + arrhenius = build_arrhenius( + reaction.rate, + sum(reaction.reactants.values()), + type(reaction) + ) + + elif type(reaction) == ct.FalloffReaction: + # high-pressure limit is included on the main reaction line + arrhenius = build_falloff_arrhenius( + reaction.high_rate, + sum(reaction.reactants.values()), + ct.FalloffReaction, + 'high' + ) + + elif type(reaction) == ct.ChemicallyActivatedReaction: + # low-pressure limit is included on the main reaction line + arrhenius = build_falloff_arrhenius( + reaction.low_rate, + sum(reaction.reactants.values()), + ct.ChemicallyActivatedReaction, + 'low' + ) + + elif type(reaction) == ct.ChebyshevReaction: + arrhenius = '1.0e0 0.0 0.0' + + elif type(reaction) == ct.PlogReaction: + arrhenius = build_arrhenius( + reaction.rates[0][1], + sum(reaction.reactants.values()), + ct.PlogReaction + ) + else: + raise NotImplementedError(f'Unsupported reaction type: {type(reaction)}') + + reaction_string += f'{arrhenius} {note["reaction"][n][-1]}\n' + + # now write any auxiliary information for the reaction + if type(reaction) == ct.FalloffReaction: + # for falloff reaction, need to write low-pressure limit Arrhenius expression + arrhenius = build_falloff_arrhenius( + reaction.high_rate, + sum(reaction.reactants.values()), + ct.FalloffReaction, + 'low' + ) + reaction_string += f'{"LOW / ".rjust(max_rxn_width)}{arrhenius} /\n' + + # need to print additional falloff parameters if present + if reaction.falloff.parameters.size > 0: + falloff_str = build_falloff(reaction.falloff.parameters, reaction.falloff.type) + width = max_rxn_width - 10 - 15*(reaction.falloff.parameters.size - 3) + reaction_string += f'{"".ljust(width)}{falloff_str}' + + elif type(reaction) == ct.ChemicallyActivatedReaction: + # for chemically activated reaction, need to write high-pressure expression + arrhenius = build_falloff_arrhenius( + reaction.low_rate, + sum(reaction.reactants.values()), + ct.ChemicallyActivatedReaction, + 'high' + ) + reaction_string += f'HIGH' + reaction_string += f'{"HIGH / ".rjust(max_rxn_width)}{arrhenius} /\n' + + # need to print additional falloff parameters if present + if reaction.falloff.parameters.size > 0: + falloff_str = build_falloff(reaction.falloff.parameters, reaction.falloff.type) + width = max_rxn_width - 10 - 15*(reaction.falloff.parameters.size - 3) + reaction_string += f'{"".ljust(width)}{falloff_str}' + + elif type(reaction) == ct.PlogReaction: + # just need one rate per line + for rate in reaction.rates: + pressure = f'{eformat(rate[0] / ct.one_atm)}' + arrhenius = build_arrhenius(rate[1], + sum(reaction.reactants.values()), + ct.PlogReaction + ) + reaction_string += (f'{"PLOG / ".rjust(max_rxn_width-18)}' + f'{pressure} {arrhenius} /\n') + + elif type(reaction) == ct.ChebyshevReaction: + reaction_string += ( + f'TCHEB / {reaction.Tmin} {reaction.Tmax} /\n' + + f'PCHEB / {reaction.Pmin / ct.one_atm} {reaction.Pmax / ct.one_atm} /\n' + + f'CHEB / {reaction.nTemperature} {reaction.nPressure} /\n' + ) + for coeffs in reaction.coeffs: + coeffs_row = ' '.join([f'{c:.6e}' for c in coeffs]) + reaction_string += f'CHEB / {coeffs_row} /\n' + + # need to trim and print third-body efficiencies, if present + if type(reaction) in [ct.ThreeBodyReaction, ct.FalloffReaction, + ct.ChemicallyActivatedReaction + ]: + # trims efficiencies list + reduced_efficiencies = {s:reaction.efficiencies[s] + for s in reaction.efficiencies + if s in solution.species_names + } + efficiencies_str = ' '.join([f'{s}/ {v:.3f}/' for s, v in reduced_efficiencies.items()]) + if efficiencies_str: + reaction_string += ' ' + efficiencies_str + '\n' + + if reaction.duplicate: + reaction_string += ' DUPLICATE\n' + + mech_file.write(reaction_string) + + mech_file.write('END') + + # write thermo data + if not skip_thermo and not same_file_thermo: + therm_path = main_path / f'{basename}.therm' + with open(therm_path, 'w') as thermo_file: + thermo_file.write(thermo_data_text(solution.species(), input_type='file')) + output_files.append(therm_path) + + # TODO: more careful check for presence of transport data? + if not skip_transport and all(sp.transport for sp in solution.species()): + trans_path = main_path / f'{basename}_tranport.dat' + write_transport_data(solution.species(), trans_path) + output_files.append(trans_path) + + return output_files diff --git a/Development/Random Testing/mech test/test.py b/Development/Random Testing/mech test/test.py new file mode 100644 index 0000000..328ba7b --- /dev/null +++ b/Development/Random Testing/mech test/test.py @@ -0,0 +1,54 @@ +import io, re, subprocess, sys, pathlib +import numpy as np +import cantera as ct +# from cantera import ck2yaml +import ck2yaml +import matplotlib.pyplot as plt +from pathlib import Path + +# from reduce_model import trim as model_trim +import soln2ck + +path = {'main': pathlib.Path(sys.argv[0]).parents[0].resolve()} +path['mech'] = path['main'] / 'Styrene v0.3.0 - 120 torr.mech' +path['thermo'] = path['main'] / 'Styrene mech.therm' +# path['mech'] = path['main'] / 'nasa9-test.inp' +# path['thermo'] = path['main'] / 'nasa9-test-therm.dat' +path['Cantera_Mech'] = path['main'] / 'generated_mech.yaml' + + +# Define a gas mixture at a high temperature that will undergo a reaction: +surfaces = ck2yaml.convert_mech(path['mech'], thermo_file=path['thermo'], transport_file=None, surface_file=None, + phase_name='gas', out_name=path['Cantera_Mech'], quiet=False, permissive=True) + +try: # This test taken from ck2yaml + print('Validating mechanism...', end='') + gas = ct.Solution(str(path['Cantera_Mech'])) + for surfname in surfaces: + phase = ct.Interface(outName, surfname, [gas]) + print('PASSED.') +except RuntimeError as e: + print('FAILED.') + print(e) + + + +gas = ct.Solution(str(path['Cantera_Mech'])) +soln2ck.write(gas, str(Path.cwd() / 'mech.ck'), path['Cantera_Mech']) +quit() +remove_elements = ['O', 'N'] + +remove_species = [] +for remove_element in remove_elements: + try: + ele_num = gas.element_index(remove_element) + for n in range(gas.n_species): + if gas.n_atoms(n, ele_num) > 0.0: + remove_species.append(gas.species_name(n)) + except: + pass + +# gas.n_atoms(0, element) +# remove_species = np.setdiff1d(gas.species_names, key_species) +trimmed_gas = model_trim('generated_mech.yaml', remove_species, 'reduced_mech.yaml') +soln2ck.write(trimmed_gas, Path.cwd() / 'reduced_mech.ck') \ No newline at end of file diff --git a/Development/Random Testing/no_file_cantera_conversion/Styrene.mech b/Development/Random Testing/no_file_cantera_conversion/Styrene.mech new file mode 100644 index 0000000..3b3d3b5 --- /dev/null +++ b/Development/Random Testing/no_file_cantera_conversion/Styrene.mech @@ -0,0 +1,353 @@ +! +! Based on Styrene (2015) +! +! +ELEMENTS +C H O Ar Kr Ne +END +! +! +SPECIES +! ================================================================================================================================= +! Mech Name Chemical Name InChIKey (internet searchable) InChI +! ================================================================================================================================= +C12H10 ! biphenyl ZUOUZKKEUPVFJK-UHFFFAOYSA-N InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H +C12H8 ! biphenylene +!C10H8 ! naphthalene +!C10H7 +!C9H8 ! indene YBYIRNPNPLQARY-UHFFFAOYSA-N InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 +C8H8 ! styrene PPBRXRYQALVLMV-UHFFFAOYSA-N InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H/1H2 +aC8H7 ! alpha-styryl HVOAOEQOQJYIGP-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h3-7H/1H2 +bC8H7 ! beta-styryl XXZXPSKZWQWGKG-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h1-7H +oC8H7 ! styrene-2-ylradical YQFQMJCKLXLQOX-UHFFFAOYSA-N InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h2-6H/1H2 +C8H2 ! tetracetylene CDGAYCHXIBGGNI-UHFFFAOYSA-N InChI=1S/C8H2/c1-3-5-7-8-6-4-2/h1-2H +C8H6 ! phenylacetylene UEXCJVNBTNXOEH-UHFFFAOYSA-N InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1/3-7H +!C8H5 +15HD ! 1,5-hexadiyne YFIBSNDOVCWPBL-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2 +34DMCB ! 3,4-dimethylenecyclobutene WHCRVRGGFVUMOK-UHFFFAOYSA-N InChI=1S/C6H6/c1-5-3-4-6(5)2/h3-4H,1-2H2 +Fulvene ! fulvene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +Benzene ! benzene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +13HD5Y ! 1,3-hexadiene-5-yne OGWJYLKDZYZYBA-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1,4-6H,2H2 +12HD5Y ! 1,2-hexadiene-5-yne BIFVSVOAVBNUKC-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h1,6H,2,5H2 +2E13BD ! 2-ethynyl-1,3-butadiene MDCQHVMMIFCHAK-UHFFFAOYSA-N InChI=1S/C6H6/c1-4-6(3)5-2/h1,5H,2-3H2 +!1245HT ! 1,2,4,5-hexatetraene ROAKNVNVSBKPLL-UHFFFAOYSA-N InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 +C6H5 ! phenyl CIUQDSCDWFSTQR-UHFFFAOYSA-N InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H +!LC6H5 ! hexa-2,4-diyne TZTSOMWOQWNAND-UHFFFAOYSA-N InChI=1S/C6H5/c1-3-5-6-4-2/h1H2,2H3 +cisC6H4 ! (Z)-hex-3-en-1/5-diyne KIWAUQFHKHLABA-WAYWQWQTSA-N InChI=1S/C6H4/c1-3-5-6-4-2/h1-2/5-6H/b6-5- +oC6H4 ! o-benzyne KLYCPFXDDDMZNQ-UHFFFAOYSA-N InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H +!c-C6H3 ! Using oC6H3 from Burcat +C6H3 ! HCCCHCCCH (linear) Using CH2=C=C=C=C=CH* from Burcat +C6H2 ! triacetylene MZHROOGPARRVHS-UHFFFAOYSA-N InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H +C6H ! +!C6 ! +!c-C5H6 ! cyclopentadiene ZSWFCLXCOIISFI-UHFFFAOYSA-N InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 +!c-C5H5 ! cyclopentadienyl HPYIUKIBUJFXII-UHFFFAOYSA-N InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H +!nC4H5 ! buta-1/3-diene AHZKOHHBQMSKLP-UHFFFAOYSA-N InChI=1S/C4H5/c1-3-4-2/h1/3-4H/2H2 +C4H5 ! 1-Butayn-4yl ?????? +C4H4 ! vinylacetylene WFYPICNXBKQZGB-UHFFFAOYSA-N InChI=1S/C4H4/c1-3-4-2/h1/4H/2H2 +C4H3 ! E/1-butene-3-yne-1-yl GQMYNBIOBOYFNG-UHFFFAOYSA-N InChI=1S/C4H3/c1-3-4-2/h1-3H Check +C4H2 ! diacetylene LLCSWKVOHICRDD-UHFFFAOYSA-N InChI=1S/C4H2/c1-3-4-2/h1-2H +C4H ! +C4 ! Using C4 triplet from Burcat +!C3H5 ! allyl RMRFFCXPLWYOOY-UHFFFAOYSA-N InChI=1S/C3H5/c1-3-2/h3H,1-2H2 +a-C3H4 ! allene IYABWNGZIDDRAK-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1-2H2 +p-C3H4 ! propyne MWWATHDPGQKSAR-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1H,2H3 +C3H3 ! propargyl DITHIFQMPPCBCU-UHFFFAOYSA-N InChI=1S/C3H3/c1-3-2/h1H,2H2 +C3H2 ! 1-propynyl LPUFMQSFYARLPQ-UHFFFAOYSA-N InChI=1S/C3H2/c1-3-2/h1H2 +C2H4 ! ethylene VGGSQFUCUMXWEO-UHFFFAOYSA-N InChI=1S/C2H4/c1-2/h1-2H2 +C2H3 ! vinyl ORGHESHFQPYLAO-UHFFFAOYSA-N InChI=1S/C2H3/c1-2/h1H/2H2 +C2H2 ! acetylene HSFWRNGVRCDJHI-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1-2H +H2CC ! vinylidene SNVLJLYUUXKWOJ-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1H2 +C2H ! ethynyl XEHVFKKSDRMODV-UHFFFAOYSA-N InChI=1S/C2H/c1-2/h1H +CH4 ! methane +CH3 ! methyl WCYWZMWISLQXQU-UHFFFAOYSA-N InChI=1S/CH3/h1H3 +CH2(s) ! singlet carbene HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 +CH +H2 ! hydrogen UFHFLCQGNIYNRP-UHFFFAOYSA-N InChI=1S/H2/h1H +H ! hydrogen-atom YZCKVEUIGOORGS-UHFFFAOYSA-N InChI=1S/H +Ar ! argon XKRFYHLGVUSROY-UHFFFAOYSA-N InChI=1S/Ar +Kr ! krypton DNNSSWSSYDEUBZ-UHFFFAOYSA-N InChI=1S/Kr +Ne ! neon GKAOGPIIYCISHV-UHFFFAOYSA-N InChI=1S/Ne +END +! ================================================================================================================================= + + +REACTIONS +! =============================================================================================================================================================================================== +! Reaction A N Ea Author Reference/DOI Comment +! =============================================================================================================================================================================================== +! =============================================================================== +! Styrene Reactions +! =============================================================================== + +! Unimolecular Initiation ------------------------------------------------------- +C8H8 = Benzene + H2CC 1.3735815E+011 0.0000000E+00 7.7960167E+04 ! PW This study +C8H8 = oC6H4 + C2H4 3.9793051E+038 -7.4952954E+00 8.1919300E+04 ! PW This study +C8H8 = aC8H7 + H 1.1172959E+016 0.0000000E+00 1.1940000E+05 ! PW This study +!C8H8 = bC8H7 + H 5.0000000E+015 0.0000000E+00 1.0940000E+05 ! PW This study +!C8H8 = oC8H7 + H 5.0000000E+015 0.0000000E+00 1.0940000E+05 ! PW This study +!C8H8 = C6H5 + C2H3 3.1600000E+017 0.0000000E+00 1.2000000E+05 ! PW This study + +! Styrene + Radical Reactions --------------------------------------------------- +C8H8 + H = aC8H7 + H2 1.2670000E+007 1.9300000E+00 1.0460000E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Estimated from C3H6+H (JSF) +C8H8 + H = bC8H7 + H2 2.5350000E+007 1.9300000E+00 1.2951000E+04 ! Richter 10.1016/j.combustflame.2005.07.019 k*1/2 Richter note: analogous C2H4 from 10.1021/jp9606568 +C8H8 + H = oC8H7 + H2 3.4653804E+014 0.0000000E+00 1.6110265E+04 ! PW This study k(Benzene + H = C6H5 + H2) +C8H8 + H = Benzene + C2H3 2.4000000E+013 0.0000000E+00 5.1230000E+03 ! Dagaut 10.1016/j.proci.2010.05.013 NEW: IPSO addition (86ROB/TSA*DAG*2 id toluen 06/10/2000) +C4H4 + C4H5 = C8H8 + H 3.1600000E+011 0.0000000E+00 3.7000000E+03 ! Dagaut 10.1016/j.proci.2010.05.013 NEW: k(buta-1/3-diene + propyne) +C8H8 + CH3 = aC8H7 + CH4 7.8000000E+006 2.0000000E+00 5.2346000E+03 ! Chaumeix 10.1016/j.combustflame.2016.08.026 adjusted based on thermo data +C8H8 + CH3 => bC8H7 + CH4 1.5610000E+005 2.0000000E+00 1.1393600E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 CRECK for c2h4/2 +C8H8 + CH3 => oC8H7 + CH4 1.6000000E+012 0.0000000E+00 1.5000000E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 as toluene +C8H8 + H => C6H5 + C2H4 2.4450000E+037 -6.3100000E+00 3.1672780E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Tokmakov and Lin 2004 JPCA, *1.5 +C6H5 + C2H4 => C8H8 + H 5.4300000E+028 -4.2400000E+00 2.3866000E+04 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Tokmakov and Lin 2004 JPCA, *1.5 + +! Styrl Isomerization Reactions ------------------------------------------------- +bC8H7 + H = aC8H7 + H 1.0000000E+014 0.0000000E+00 0.0000000E+00 ! Miller 10.1016/0010-2180(92)90124-8 NEW: k(HCCHCCH+H=H2CCCCH+H) +bC8H7 => aC8H7 4.8977882E+012 4.5000000E-01 4.5740000E+04 ! Lin 10.1021/ja0301121 1 atm? +aC8H7 => bC8H7 6.6069345E+013 1.4000000E-01 5.3120000E+04 ! Lin 10.1021/ja0301121 +bC8H7 => oC8H7 2.0417379E+010 7.0000000E-01 2.7500000E+04 ! Lin 10.1021/ja0301121 +oC8H7 => bC8H7 4.5708819E+009 8.1000000E-01 2.6270000E+04 ! Lin 10.1021/ja0301121 + +! Styrl Unimolecular Decomposition +bC8H7 = C8H6 + H 3.8018940E+011 8.2000000E-01 3.8910000E+04 ! Lin 10.1021/ja0301121 +aC8H7 = C8H6 + H 1.2302688E+013 5.5000000E-01 4.2580000E+04 ! Lin 10.1021/ja0301121 +C6H5 + C2H2 = aC8H7 4.8977882E+026 -4.1440000E+00 6.5424000E+04 ! PW This study 10 atm, estimated from (C6H5+C2H2 = bC8H7) + PLOG / 2.6315789E-002 8.6000000E+044 -1.0500000E+01 1.3145315E+04 / 20 Torr + PLOG / 5.2631579E-002 1.4000000E+043 -9.8700000E+00 1.2906310E+04 / 40 Torr + PLOG / 1.0000000E+000 6.7000000E+034 -7.0400000E+00 1.0994264E+04 / 1 atm + PLOG / 1.0000000E+001 2.3000000E+027 -4.5600000E+00 9.0822180E+03 / 10 atm + +C6H5 + C2H2 = bC8H7 4.8977882E+026 -4.1440000E+00 6.5424000E+04 ! Bozzelli 10.1021/jp002428q 10 atm + PLOG / 2.6315789E-002 8.6000000E+044 -1.0500000E+01 1.3145315E+04 / 20 Torr + PLOG / 5.2631579E-002 1.4000000E+043 -9.8700000E+00 1.2906310E+04 / 40 Torr + PLOG / 1.0000000E+000 6.7000000E+034 -7.0400000E+00 1.0994264E+04 / 1 atm + PLOG / 1.0000000E+001 2.3000000E+027 -4.5600000E+00 9.0822180E+03 / 10 atm + +C6H5 + C2H2 = oC8H7 5.2000000E+027 -4.3800000E+00 1.5774379E+04 ! Bozzelli 10.1021/jp002428q 10 atm + PLOG / 2.6315789E-002 7.9000000E+051 -1.2410000E+01 1.7686424E+04 / 20 Torr + PLOG / 5.2631579E-002 6.1000000E+050 -1.1970000E+01 1.8164436E+04 / 40 Torr + PLOG / 1.0000000E+000 1.1000000E+041 -8.6100000E+00 1.8164436E+04 / 1 atm + PLOG / 1.0000000E+001 5.2000000E+027 -4.3800000E+00 1.5774379E+04 / 10 atm + +C6H5 + C2H = C8H6 1.2000000E+027 -4.2200000E+00 7.2000000E+03 ! Chaumeix 10.1016/j.combustflame.2016.08.026 Source: Refer to c6h5+c2h3=c6h5c2h3 1997 Wang&Frenklach RRKm + + +! =============================================================================== +! Benzene Reactions +! =============================================================================== + +! useful sources: +! Ranzi 10.1016/j.combustflame.2013.02.013 +! 10.1016/S0082-0784(85)80569-5 + +! Isomerization------------------------------------------------------------------ +!C3H3 + C3H3 = 15HD 2.9448269E+013 -2.7800000E-01 3.0324737E +2E13BD = Fulvene 4.8977882E+026 -4.1440000E+00 6.5424000E+04 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 5.7543994E+076 -1.8670000E+01 9.5531000E+04 / + PLOG / 1.0000000E+000 2.3442288E+056 -1.2550000E+01 8.6405000E+04 / + PLOG / 1.0000000E+001 4.8977882E+026 -4.1440000E+00 6.5424000E+04 / +2E13BD = Benzene 2.8183829E+051 -1.0680000E+01 1.0695000E+05 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 6.7608298E+098 -2.4580000E+01 1.2231000E+05 / + PLOG / 1.0000000E+000 1.6218101E+053 -1.1340000E+01 1.0021000E+05 / + PLOG / 1.0000000E+001 2.8183829E+051 -1.0680000E+01 1.0695000E+05 / +Fulvene = Benzene 2.9512092E+031 -4.9700000E+00 8.8465000E+04 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 5.6234133E+081 -1.9360000E+01 1.2150000E+05 / + PLOG / 1.0000000E+000 1.4454398E+045 -8.9000000E+00 9.6999000E+04 / + PLOG / 1.0000000E+001 2.9512092E+031 -4.9700000E+00 8.8465000E+04 / + +15HD = 34DMCB 6.5000000E+010 0.0000000E+00 3.3360000E+04 ! Tranter 10.1021/jp037310z +34DMCB = 13HD5Y 4.1000000E+012 0.0000000E+00 5.0530000E+04 ! Tranter 10.1021/jp052797s +34DMCB = Fulvene 1.4400000E+013 0.0000000E+00 5.1150000E+04 ! Tranter 10.1021/jp052797s +13HD5Y = Benzene 3.7800000E+012 0.0000000E+00 4.8810000E+04 ! Tranter 10.1021/jp052797s +12HD5Y = 2E13BD 2.7500000E+010 0.0000000E+00 3.4960000E+04 ! Tranter 10.1021/jp050640u should go forward, compare thermo +!2E13BD = Fulvene 6.6100000E+012 0.0000000E+00 5.8360000E+04 ! Tranter 10.1021/jp052797s +!Fulvene = 2E13BD 9.1200000E+015 0.0000000E+00 8.2700000E+04 ! Tranter 10.1021/jp052797s +!Fulvene = Benzene 9.8900000E+014 0.0000000E+00 7.0470000E+04 ! Tranter 10.1021/jp052797s +!Benzene = Fulvene 5.5300000E+018 0.0000000E+00 1.0040000E+05 ! Tranter 10.1021/jp052797s + +! Dissociation------------------------------------------------------------------- +2E13BD => C6H5 + H 3.0902954E+043 -7.9280000E+00 1.1865000E+05 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 2.6915348E+084 -2.0140000E+01 1.2190000E+05 / + PLOG / 1.0000000E+000 4.1686938E+077 -1.7680000E+01 1.3352000E+05 / + PLOG / 1.0000000E+001 3.0902954E+043 -7.9280000E+00 1.1865000E+05 / +Fulvene = C6H5 + H 8.5113804E+024 -2.5050000E+00 1.1333000E+05 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 2.5703958E+097 -2.3160000E+01 1.5347000E+05 / + PLOG / 1.0000000E+000 2.2387211E+068 -1.4650000E+01 1.4257000E+05 / + PLOG / 1.0000000E+001 8.5113804E+024 -2.5050000E+00 1.1333000E+05 / +Benzene = C6H5 + H 5.4954087E+038 -6.1780000E+00 1.3200000E+05 ! Miller 10.1021/jp030375h + PLOG / 3.9473684E-002 1.3489629E+108 -2.5810000E+01 1.8175000E+05 / + PLOG / 1.0000000E+000 6.3095734E+060 -1.2400000E+01 1.4807000E+05 / + PLOG / 1.0000000E+001 5.4954087E+038 -6.1780000E+00 1.3200000E+05 / +!C6H5 + H (+M) = Benzene (+M) 1.0000000E+014 0.0000000E+00 0.00000000E+00 ! Wang USC Mech II +! LOW / 6.6000000E+075 -1.6300000E+01 7.00000000E+03 / USC Mech II note: (HW, RRKM) +! TROE / 1.0000000E+000 1.0000000E-001 5.8490000E+02 6.11300000E+03 / +! H2/ 2.000/ CH4/ 2.000/ + +! H + Fulvene -> methylcyclopentadienyl, alpha-hydrofulvenyl, beta-hydrofulvenyl, h+benzene 10.1016/j.proci.2012.06.165 + +Benzene + H = C6H5 + H2 3.4653804E+014 0.0000000E+00 1.6110265E+04 ! Olzmann 10.1524/zpch.2009.6036 +Benzene + C6H5 = C12H10 + H 2.0000000E+012 0.0000000E+00 1.1000000E+04 ! Laskin 10.1016/S0082-0784(96)80274-8 Estimated + + +! =============================================================================== +! Phenyl Reactions +! =============================================================================== + +C6H5 + C6H5 = C12H10 3.2210688E+022 -2.8100000E+00 4.7891623E+03 ! Tranter 10.1021/jp1031064 +C6H5 + C6H5 = oC6H4 + Benzene 1.7060824E-003 4.5700000E+00 -5.7430203E+03 ! Tranter 10.1021/jp1031064 +C6H5 + C6H5 = cisC6H4 + Benzene 4.2854852E-004 4.5700000E+00 -5.7430203E+03 ! Tranter 10.1021/jp1031064 +C6H5 (+M) = oC6H4 + H (+M) 4.3000000E+012 6.2000000E-01 7.7300000E+04 ! Frenklach 10.1016/S0082-0784(00)80552-4 + LOW / 1.0000000E+084 -1.8870000E+01 9.0100000E+04 / + TROE / 9.0200000E-001 6.9600000E+002 3.5800000E+02 3.8560000E+03 / +C6H5 + H = oC6H4 + H2 1.1800000E-006 6.1800000E+00 4.5400000E+03 ! Howard 10.1016/S0082-0784(00)80679-7 +C4H = C4 + H 1.3500000E+014 0.0000000E+00 1.1660000E+05 ! Just 10.1016/0010-2180(80)90056-5 A unc 0.85 +!C6H5 + C2H2 = C8H6 + H 4.6000000E+012 0.0000000E+00 7.9000000E+03 ! Laskin 10.1016/S0082-0784(96)80274-8 Estimated +C6H5 + C2H2 = C8H6 + H 2.0000000E+009 0.0000000E+00 8.0000000E+03 ! Ranzi 10.1016/j.combustflame.2013.02.013 + + +! =============================================================================== +! Ortho-Benzyne Reactions +! =============================================================================== + +oC6H4 + oC6H4 = C12H8 4.9545019E+009 8.2700000E-01 -1.3711709E+03 ! Tranter 10.1021/jp1031064 +oC6H4 + C2H2 = C8H6 2.0000000E+013 0.0000000E+00 2.0000000E+04 ! Frenklach 10.1016/S0082-0784(00)80552-4 Estimated +oC6H4 + M = C6H3 + H + M 4.4668359E+019 -1.0000000E+00 6.0000000E+04 ! Tranter 10.1016/j.proci.2014.05.049 Assumes c-C6H3 -> C6H3 is fast +oC6H4 = C4H2 + C2H2 1.6982437E+017 -5.0000000E-03 9.4400000E+04 ! Tranter 10.1016/j.proci.2014.05.049 + PLOG / 3.9473684E-002 3.9627803E+057 -1.3015000E+01 9.6629000E+04 / + PLOG / 7.8947368E-002 1.4157938E+060 -1.3595000E+01 1.0042300E+05 / + PLOG / 1.5789474E-001 1.1694994E+063 -1.4270000E+01 1.0474100E+05 / +C6H3 = C6H2 + H 2.2910000E+010 0.0000000E+00 3.6100000E+04 ! Frank 10.1016/j.proci.2006.07.084 From private communication with H. Wang + + +! =============================================================================== +! Allene/Propyne Reactions +! =============================================================================== + +! if important Kiefer 10.1021/jp963314a + +a-C3H4 = p-C3H4 4.7863009E+048 -1.0000000E+01 8.8685000E+004 ! Miller 10.1021/jp0221082 10 atm + PLOG / 3.9473684E-002 6.0255959E+053 -1.2180000E+01 8.4276000E+04 / ! 30 Torr +! PLOG / 7.8947368E-002 1.2050000E+054 -1.2180000E+01 8.4276000E+04 / ! 60 Torr (estimated k(30 Torr)*2) +! PLOG / 1.5789474E-001 2.4100000E+054 -1.2180000E+01 8.4276000E+04 / ! 120 Torr (estimated k(30 Torr)*4) + PLOG / 1.0000000E+000 7.7624712E+039 -7.8000000E+00 7.8446000E+04 / ! 1 atm + PLOG / 1.0000000E+001 4.7863009E+048 -1.0000000E+01 8.8685000E+04 / ! 10 atm +a-C3H4 = C3H3 + H 5.0120000E+040 -7.9700000E+00 1.0039950E+05 ! Kiefer 10.1021/jp963314a +p-C3H4 = C3H3 + H 5.0120000E+040 -7.7100000E+00 1.0169910E+05 ! Kiefer 10.1021/jp963314a +p-C3H4 + H = C2H2 + CH3 1.3180000E+005 2.5000000E+00 9.9960000E+02 ! Kawano 10.1002/kin.550210805 +a-C3H4 + H = C3H3 + H2 5.0120000E+006 2.0000000E+00 5.9994000E+03 ! Kiefer 10.1021/jp963314a estimate +p-C3H4 + H = C3H3 + H2 1.9950000E+014 0.0000000E+00 1.4999400E+04 ! Kiefer 10.1021/jp963314a estimate +p-C3H4 + C2H3 = C3H3 + C2H4 1.0000000E+012 0.0000000E+00 7.7000000E+03 ! Dagaut 10.1080/00102209008951627 + +!C3H3 + H = C3H2 + H2 2.1400000E+005 2.5200000E+00 7.4530000E+03 ! Curran 10.1016/j.combustflame.2018.08.006 + +! =============================================================================== +! Ethylene Reactions +! =============================================================================== + +! Unimolecular +C2H3 + H (+M) = C2H4 (+M) 6.0800000E+012 2.7000000E-01 2.8000000E+02 ! GRI 3.0 + LOW / 1.4000000E+030 -3.8600000E+00 3.3200000E+03 / + TROE / 7.8200000E-001 2.0750000E+002 2.6630000E+03 6.0950000E+03 / + H2/ 2.000/ AR/ 0.700/ CH4/ 2.000/ +C2H4 (+M) = H2 + H2CC (+M) 8.0000000E+012 4.4000000E-01 8.6770000E+04 ! GRI 3.0 + LOW / 1.5800000E+051 -9.3000000E+00 9.7800000E+04 / + TROE / 7.3450000E-001 1.8000000E+002 1.0350000E+03 5.4170000E+03 / + H2/ 2.000/ AR/ 0.700/ CH4/ 2.000/ + +! RH + R Abstraction +C2H4 + H = C2H3 + H2 5.0706426E+007 1.9300000E+00 1.2952597E+04 ! Slagle 10.1021/jp9606568 +C2H4 + CH3 = C2H3 + CH4 9.7558682E+002 2.9470000E+00 1.5148000E+04 ! Miller 10.1021/jp312712p + DUPLICATE +C2H4 + CH3 = C2H3 + CH4 8.1298902E-005 4.4170000E+00 8.8358000E+03 ! Miller 10.1021/jp312712p + DUPLICATE + +! Radical Addition +CH + CH4 = C2H4 + H 1.3248710E+016 -9.4000000E-01 5.7628924E+01 ! Baulch 10.1063/1.1748524 +CH2(s) + CH3 = C2H4 + H 1.2000000E+013 0.0000000E+00 -5.7000000E+02 ! GRI 3.0 + +! R + R Abstraction +C2H3 + H = H2CC + H2 6.0000000E+013 0.0000000E+00 0.0000000E+00 ! Wang USC Mech II Source: Estimated +C2H3 + CH3 = CH4 + C2H2 3.9200000E+011 0.0000000E+00 0.0000000E+00 ! Tsang 10.1063/1.555759 +C2H3 + C2H3 = C2H2 + C2H4 2.1077493E+013 0.0000000E+00 0.0000000E+00 ! Laufer 10.1021/cr030039x + +! Vinylidene -------------------------------------------------------------------- +C2H2 (+M) = H2CC (+M) 8.0000000E+014 -5.2000000E-01 5.0750000E+04 ! Wang 10.1016/S0009-2614(99)00242-0 Source: RRKM with 97.7 kcal/mol for H2CC + LOW / 2.4500000E+015 -6.4000000E-01 4.9700000E+04 / + H2/ 2.000/ CH4/ 2.000/ C2H2/ 2.500/ C2H4/ 2.500/ +H2CC + H = C2H2 + H 1.0000000E+014 0.0000000E+00 0.0000000E+00 ! Wang 10.1016/S0009-2614(99)00242-0 Source: Estimated +C2H2 + H2CC (+M) = C4H4 (+M) 3.5000000E+005 2.0550000E+00 -2.4000000E+03 ! Wang 10.1016/S0009-2614(99)00242-0 Source: RRKM*0.8 + LOW / 1.4000000E+060 -1.2599000E+01 7.4170000E+03 / + TROE / 9.8000000E-001 5.6000000E+001 5.8000000E+02 4.1640000E+03 / + C2H2/ 3.000/ C2H4/ 3.000/ H2/ 2.000/ +C4H3 + H = C2H2 + H2CC 6.3000000E+025 -3.3400000E+00 1.0014000E+04 ! Wang USC Mech II 1 atm, Source: RRKM WAN/FRE + PLOG / 2.6315789E-002 1.6000000E+019 -1.6000000E+00 2.2200000E+03 / 20 Torr, Source: RRKM WAN/FRE + PLOG / 1.1842105E-001 1.3000000E+020 -1.8500000E+00 2.9600000E+03 / 40 Torr, Source: RRKM WAN/FRE + PLOG / 1.0000000E+000 6.3000000E+025 -3.3400000E+00 1.0014000E+04 / 1 atm, Source: RRKM WAN/FRE + + +! =============================================================================== +! Acetylene Reactions +! =============================================================================== + +! for nC4H5 and iC4H5 benzene 10.1021/jp0675126 + +C2H2 + C2H2 = C4H4 1.5000000E+009 0.0000000E+00 3.7400000E+04 ! Ranzi 10.1021/ef402048q +!C4H4 = C2H2 + C2H2 1.3000000E+015 0.0000000E+00 8.2500000E+04 +C2H2 + C2H2 = C4H2 + H2 1.0000000E+013 0.0000000E+00 6.8200000E+04 ! Colket 10.1016/S0082-0784(88)80317-5 +C4H4 = C4H2 + H2 3.5000000E+011 0.0000000E+00 6.6000000E+04 ! Colket 10.1016/S0082-0784(88)80317-5 +C2H2 + C2H2 = C4H3 + H 2.0000000E+013 0.0000000E+00 8.1500000E+04 ! Gardiner 10.1016/S0082-0784(79)80057-0 +C4H4 = C4H3 + H 3.6820000E+019 -1.0000000E+00 1.1628200E+05 ! Colket 10.1016/S0082-0784(88)80317-5 +C2H3 + C2H = C2H2 + C2H2 3.3000000E+009 0.0000000E+00 -1.9800000E+03 ! Tsang 10.1063/1.555759 +C2H + H2 = H + C2H2 4.9000000E+005 2.5000000E+00 5.6000000E+02 ! Frenklach 10.1016/S0010-2180(97)00068-0 +!C2H2 + H = C2H + H2 5.7000000E+005 1.9000000E+00 3.0259000E+04 ! Kiefer 10.1080/00102209208951815 +C2H + H (+M) = C2H2 (+M) 1.7000000E+017 -1.0000000E+00 0.0000000E+00 ! GRI 3.0 + LOW / 3.7500000E+033 -4.8000000E+00 1.9000000E+03 / + TROE / 6.4640000E-001 1.3200000E+002 1.3150000E+03 5.5660000E+03 / +C2H + C2H2 = C4H3 1.5000000E+010 0.0000000E+00 0.0000000E+00 ! Ranzi 10.1021/ef402048q +!C2H2 + C4H4 = Benzene 6.0000000E+009 0.0000000E+00 3.7400000E+04 ! Colket 10.1016/S0082-0784(88)80317-5 +C2H2 + C2H3 = C4H4 + H 8.0000000E+008 0.0000000E+00 5.0000000E+03 ! Frenklach 10.1016/S0010-2180(97)00068-0 +C2H2 + C4H5 = Benzene + H 5.0000000E+008 0.0000000E+00 5.0000000E+03 ! Frenklach 10.1016/S0010-2180(97)00068-0 +!C2H2 + C8H5 = C10H7 1.0000000E+009 0.0000000E+00 5.0000000E+03 ! Ranzi 10.1016/j.combustflame.2013.02.013 +C2H3 + H = C2H2 + H2 3.1622777E+013 0.0000000E+00 1.4000000E+03 ! Kiefer 10.1080/00102209208951815 +C2H3 = C2H2 + H 1.0000000E+040 -7.2000000E+00 5.0600000E+04 ! Kiefer 10.1080/00102209208951815 TODO: Check +C2H2 +H (+M) = C2H3 (+M) 1.7100000E+010 1.2660000E+00 2.7090000E+03 ! Miller 10.1039/B313645K + LOW / 6.3460000E+031 -4.6640000E+00 3.7800000E+03 / + TROE / 7.8800000E-001 -1.0200000E+004 1.0000000E-30 0.0000000E+00 / + H2/ 2.000/ AR/ 0.700/ CH4/ 2.000/ + + +! =============================================================================== +! Vinylacetylene and Diacetylene Reactions +! =============================================================================== + +C4H4 = C2H + C2H3 1.0000000E+016 0.0000000E+00 1.0500000E+05 ! Colket 10.1016/0010-2180(89)90048-5 +C4H4 + C4H4 = C4H3 + C4H5 5.0000000E+013 0.0000000E+00 8.1500000E+04 ! Ranzi 10.1021/ef402048q +C4H4 + C4H4 = C8H8 1.2000000E+010 0.0000000E+00 3.7400000E+04 ! Ranzi 10.1021/ef402048q due to thermo, only goes forward +C4H4 + C4H4 = C8H6 + H2 1.0000000E+011 0.0000000E+00 4.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H4 + C4H4 = Benzene + C2H2 2.5000000E+011 0.0000000E+00 4.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H5 = H + C4H4 5.0000000E+012 0.0000000E+00 4.4000000E+04 ! Unknown Source +H + C4H4 = C2H4 + C2H 2.0000000E+010 0.0000000E+00 2.0000000E+03 ! Ranzi 10.1021/ef402048q +H + C4H3 = C4H2 + H2 1.0000000E+011 0.0000000E+00 0.0000000E+00 ! Ranzi 10.1021/ef402048q +H + C4H2 = C4H3 2.5000000E+011 0.0000000E+00 3.0160000E+03 ! Klippenstein 10.1021/jp058017x +C6H2 + C2H = C8H2 + H 5.0000000E+009 0.0000000E+00 0.0000000E+00 ! Ranzi 10.1021/ef402048q +!C4H2 + C2H = C6H2 + H 7.5000000E+009 0.0000000E+00 0.0000000E+00 ! JetSurF 2.0 +C4H + H2 = H + C4H2 4.9000000E+005 2.5000000E+00 5.6000000E+02 ! Frenklach 10.1016/S0082-0784(00)80552-4 Estimated from C2H + H2 => H + C2H2 +C6H2 + M = C6H + H + M 5.0000000E+016 0.0000000E+00 8.0066922E+04 ! Frenklach 10.1080/00102208708960325 +C2H2 + C2H = C4H2 + H 9.6000000E+013 0.0000000E+00 0.0000000E+00 ! Frenklach 10.1016/S0010-2180(97)00068-0 +C6H3 + C2H = C4H2 + C4H2 5.5000000E+009 0.0000000E+00 0.0000000E+00 ! Ranzi 10.1021/ef402048q +C4H2 + C4H2 = C6H2 + C2H2 2.0000000E+013 0.0000000E+00 5.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H2 + C4H2 = C8H2 + H2 2.5000000E+011 0.0000000E+00 4.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H2 + C6H2 = C8H2 + C2H2 6.0000000E+012 0.0000000E+00 4.4000000E+04 ! Ranzi 10.1021/ef402048q +C4H2 + C2H2 = C6H2 + H2 1.0000000E+013 0.0000000E+00 6.8125000E+04 ! Ranzi 10.1021/ef402048q +C4H2 + C2H = C6H2 + H 9.6000000E+013 0.0000000E+00 0.0000000E+00 ! Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from C2H2+C2H=C4H2+H +C4H + C2H2 = C6H2 + H 9.6000000E+013 0.0000000E+00 0.0000000E+00 ! Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from C2H2+C2H=C4H2+H +C4H2 = C4H + H 2.2000000E+014 0.0000000E+00 1.1660000E+05 ! Just 10.1016/0010-2180(80)90056-5 +C4H + H (+M) = C4H2 (+M) 1.7000000E+017 -1.0000000E+00 0.0000000E+00 ! Frenklach 10.1016/S0010-2180(97)00068-0 Estimated from GRI3.0 C2H+H(+M) = C2H2(+M) + LOW / 3.7500000E+033 -4.8000000E+00 1.9000000E+03 / + TROE / 6.4640000E-001 1.3200000E+002 1.3150000E+03 5.5660000E+03 / +!C4H2 + M = C4H + H + M 3.6000000E+016 0.0000000E+00 1.0650000E+05 ! PW Estimated from Just C2H2+M = C2H+H+M +C2H2 + C6H2 = C8H2 + H2 5.0000000E+010 0.0000000E+00 4.4000000E+04 ! Kiefer 10.1080/00102209208951815 + +H + H + M = H2 + M 1.0000000E+018 -1.0000000E+00 0.0000000E+00 ! GRI 3.0 + Ar/ 0.63/ H2/ 0.000/ CH4/ 2.000/ + +END \ No newline at end of file diff --git a/Development/Random Testing/no_file_cantera_conversion/Styrene.therm b/Development/Random Testing/no_file_cantera_conversion/Styrene.therm new file mode 100644 index 0000000..3184131 --- /dev/null +++ b/Development/Random Testing/no_file_cantera_conversion/Styrene.therm @@ -0,0 +1,285 @@ +THERMO + 200.000 1000.000 6000.000 + +C12H10 biphenyl g 8/00C 12.H 10. 0. 0.G 200.000 6000.000 1000. 1 + 2.28963620E+01 3.68453189E-02-1.35016357E-05 2.20802787E-09-1.33358137E-13 2 + 1.07395923E+04-1.00509573E+02 1.94600056E-01 5.35259888E-02 8.55000841E-05 3 +-1.63903525E-07 7.29975666E-11 1.90021492E+04 2.72148992E+01 2.19050792E+04 4 +C12H8 biphenylen T 8/14C 12.H 8. 0. 0.G 200.000 6000.000 1000. 1 + 2.14943346E+01 3.31238854E-02-1.20651081E-05 1.96677465E-09-1.18566034E-13 2 + 3.97273863E+04-9.46644256E+01-9.26510662E-01 5.29144662E-02 7.56324038E-05 3 +-1.51364316E-07 6.81452776E-11 4.77004412E+04 3.06183525E+01 5.01773406E+04 4 +C10H8 Naphthalene T 7/98C 10H 8 0 0G 200.000 6000.000 1000. 1 + 1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2 + 8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3 +-1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 4 +C10H7 Naphtyl rad T 7/98C 10H 7 0 0G 200.000 6000.000 1000. 1 + 1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2 + 3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3 +-9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4.76546183E+04 4 +C9H8 INDENE T 9/96C 9H 8 0 0G 200.000 6000.000 1000. 1 + 1.73186757E+01 2.89827586E-02-1.06050551E-05 1.73345448E-09-1.04679146E-13 2 + 1.11514275E+04-7.15553836E+01-6.81899560E-01 4.16587045E-02 7.07413209E-05 3 +-1.34308856E-07 5.99158843E-11 1.77050360E+04 2.97813474E+01 1.97411898E+04 4 +C8H8 styrene T12/10C 8.H 8. 0. 0.G 200.000 6000.000 1000. 1 + 1.55820120E+01 2.66093018E-02-9.56144870E-06 1.54378205E-09-9.24814823E-14 2 + 1.03197319E+04-5.98622481E+01 1.12656107E+00 3.17044880E-02 7.38511452E-05 3 +-1.29131757E-07 5.65307288E-11 1.57676346E+04 2.25936971E+01 1.79366548E+04 4 +bC8H7 b-styryl T12/07C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 + 1.60668682E+01 2.35522834E-02-8.47352807E-06 1.36928204E-09-8.20829942E-14 2 + 3.98109546E+04-6.01469382E+01 2.78678850E-01 4.12517677E-02 4.27417783E-05 3 +-9.66212597E-08 4.47818574E-11 4.52024803E+04 2.70544015E+01 4.73269020E+04 4 +aC8H7 a-styryl T12/07C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 + 1.61678053E+01 2.34869894E-02-8.45465097E-06 1.36664033E-09-8.19389188E-14 2 + 3.67356818E+04-5.98456163E+01 5.95576002E-01 4.31715811E-02 3.39695049E-05 3 +-8.55153149E-08 4.02634981E-11 4.19756314E+04 2.57011560E+01 4.42221774E+04 4 +oC8H7 C6H4CH=CH2 T12/07C 8.H 7. 0. 0.G 200.000 6000.000 1000. 1 + 1.57334515E+01 2.38965492E-02-8.60829763E-06 1.39223384E-09-8.35065775E-14 2 + 4.08827573E+04-5.82476667E+01 1.17830774E+00 3.40765502E-02 5.85065530E-05 3 +-1.10953244E-07 4.95222636E-11 4.61414992E+04 2.36053284E+01 4.83284254E+04 4 +C8H6 Phenylacetyl T12/06C 8.H 6. 0. 0.G 200.000 6000.000 1000. 1 + 1.63582907E+01 2.11974105E-02-7.65817215E-06 1.24134505E-09-7.45327960E-14 2 + 3.10375340E+04-6.22520227E+01-2.74707918E+00 7.78284438E-02-6.69709932E-05 3 + 2.37972496E-08-8.43279765E-13 3.61131008E+04 3.54221257E+01 3.82082350E+04 4 +C8H5 C6H5-CC* T12/06C 8.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 1.45430114E+01 2.02785496E-02-7.36298153E-06 1.19771535E-09-7.20964829E-14 2 + 7.20671458E+04-5.18466294E+01 1.77837769E+00 3.24193784E-02 3.85015803E-05 3 +-8.03841588E-08 3.62690208E-11 7.66004229E+04 1.93639058E+01 7.87700143E+04 4 +C8H2 linear T11/07C 8.H 2. 0. 0.G 200.000 6000.000 1000. 1 + 1.63586996E+01 1.08592595E-02-3.91654796E-06 6.34107033E-10-3.80413156E-14 2 + 1.02366984E+05-5.56746562E+01-3.26701608E-01 9.43328676E-02-1.72876384E-04 3 + 1.56816538E-07-5.40488426E-11 1.05392079E+05 2.20322120E+01 1.08244503E+05 4 +! ATcT 2/21/2020 +Benzene C 6H 6 0 0G 300.00 3000.00 894.10 1 + 3.71970092E+00 3.67098514E-02-1.95969797E-05 5.02685209E-09-5.02544326E-13 2 + 6.87201291E+03-2.85622592E-01-3.07380826E+00 4.60607126E-02 1.90700171E-08 3 +-3.59248411E-08 1.83094104E-11 8.92781957E+03 3.64318638E+01 4 + ATcT 2/21/2020 +Fulvene C 6H 6 0 0G 300.00 3000.00 884.56 1 + 4.57626928E+00 3.57844055E-02-1.92593524E-05 4.99099950E-09-5.04211214E-13 2 + 2.43885046E+04-1.77678175E+00-3.98662925E+00 6.02892716E-02-3.67043816E-05 3 +-3.25336720E-11 6.05151614E-12 2.64595517E+04 4.16277071E+01 4 +! ATcT 2/21/2020 +15HD 1,5-hexadiyne C 6H 6 0 0G 300.00 3000.00 898.15 1 + 7.03617232E+00 3.08304983E-02-1.56559924E-05 3.85299360E-09-3.72307052E-13 2 + 4.70288546E+04-8.83937043E+00 1.17107187E+00 5.01491805E-02-3.65578933E-05 3 + 1.09324934E-08 5.48742620E-15 4.83567094E+04 2.03535280E+01 4 +! ATcT 2/21/2020 +1245HT 1,2,4,5-hexatetr C 6H 6 0 0G 300.00 3000.00 831.84 1 + 7.86163388E+00 3.06962046E-02-1.60595500E-05 4.07499472E-09-4.05559114E-13 2 + 4.42289186E+04-1.43595781E+01-2.89238944E+00 7.96939281E-02-9.95455712E-05 3 + 6.71031234E-08-1.81879781E-11 4.61124562E+04 3.61083621E+01 4 +! ATcT 2/21/2020 +12HD5Y 1,2-hexadiene-5- C 6H 6 0 0G 300.00 3000.00 959.81 1 + 6.75018002E+00 3.16900448E-02-1.63432080E-05 4.07781140E-09-3.98800682E-13 2 + 4.69133276E+04-6.43289287E+00-4.00669431E-01 5.82773435E-02-5.28777031E-05 3 + 2.59740053E-08-5.19674796E-12 4.84342359E+04 2.85441299E+01 4 +! ATcT 2/21/2020 +13HD5Y 1,3-hexadiene-5- C 6H 6 0 0G 300.00 3000.00 917.79 1 + 8.28838349E+00 2.73908462E-02-1.24784121E-05 2.65868865E-09-2.14774317E-13 2 + 3.75890624E+04-1.60722597E+01-1.96454869E-04 5.07304337E-02-2.97219662E-05 3 +-3.85149944E-12 4.64902488E-12 3.96487542E+04 2.61371579E+01 4 +! ATcT 2/21/2020 +34DMCB 3,4-dimethylenec C 6H 6 0 0G 300.00 3000.00 904.14 1 + 5.98209397E+00 3.31734439E-02-1.73680684E-05 4.38640389E-09-4.33142339E-13 2 + 3.74285327E+04-8.94212746E+00-2.16685517E+00 5.60100620E-02-3.33294848E-05 3 +-1.18423724E-11 5.25358303E-12 3.94422124E+04 3.25376675E+01 4 +! ATcT 2/21/2020 +2E13BD 2-ethynyl-1,3-bu C 6H 6 0 0G 300.00 3000.00 908.40 1 + 1.11158149E+01 2.38421868E-02-1.07996778E-05 2.32643921E-09-1.93486446E-13 2 + 3.71852358E+04-3.23962818E+01-2.67231564E+00 6.92366412E-02-6.04538826E-05 3 + 2.01917811E-08 3.40771673E-15 4.03221548E+04 3.62773943E+01 4 +C6H5 phenyl radi T07/10C 6.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 1.09540673E+01 1.82072569E-02-6.63331157E-06 1.08125690E-09-6.51736617E-14 2 + 3.51098413E+04-3.64320659E+01 4.91024498E-01 1.72669813E-02 7.02556406E-05 3 +-1.13389805E-07 4.89202543E-11 3.92340510E+04 2.42505364E+01 4.05676342E+04 4 +LC6H5 CHAIN T02/13C 6.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 1.25741716E+01 1.60798796E-02-5.70684823E-06 9.14012701E-10-5.44207670E-14 2 + 6.53917402E+04-3.82122725E+01 1.10254888E+00 4.70813200E-02-3.00988607E-05 3 + 4.69225911E-10 5.25256079E-12 6.85431139E+04 2.10469724E+01 7.07019415E+04 4 +oC6H4 o-benzyne A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 + 1.05707063E+01 1.56860613E-02-5.68267148E-06 9.22956737E-10-5.54966417E-14 2 + 5.04976657E+04-3.32563927E+01 7.21604591E-01 2.47976151E-02 3.16372209E-05 3 +-6.53230986E-08 2.96082142E-11 5.39797980E+04 2.16733825E+01 5.54615216E+04 4 +cisC6H4 cis-1,5 A02/05C 6.H 4. 0. 0.G 200.000 6000.000 1000. 1 + 1.22388926E+01 1.36279082E-02-4.80715345E-06 7.66746640E-10-4.55210640E-14 2 + 5.81401255E+04-3.70117245E+01-4.36293187E-01 6.12732353E-02-7.68492543E-05 3 + 5.18458875E-08-1.40527024E-11 6.10383325E+04 2.53964956E+01 6.30485193E+04 4 +! o-C6H3 1,2-Benzyne-3-yl Radical +c-C6H3 Radical Cy A02/05C 6.H 3. 0. 0.G 200.000 6000.000 1000. 1 + 1.07791236E+01 1.29752918E-02-4.74348788E-06 7.75171464E-10-4.68121821E-14 2 + 8.28078760E+04-3.23817342E+01 8.25343066E-01 2.54304386E-02 2.14951562E-05 3 +-5.23692607E-08 2.43576096E-11 8.61930921E+04 2.24157823E+01 8.76673882E+04 4 +C6H3 CH2=C=C=C=C=CT10/11C 6.H 3. 0. 0.G 200.000 6000.000 1000. 1 + 1.20132339E+01 1.14461128E-02-4.08884040E-06 6.57753914E-10-3.92832116E-14 2 + 8.25892145E+04-3.35118700E+01 1.50089155E+00 5.45901804E-02-7.88221454E-05 3 + 6.27969099E-08-2.00768594E-11 8.49133510E+04 1.76237455E+01 8.72054353E+04 4 +C6H2 triacetylen T 8/10C 6H 2 0 0G 200.000 6000.000 1000. 1 + 1.25237986E+01 8.78597449E-03-3.13663802E-06 5.04347263E-10-3.01110703E-14 2 + 7.97838798E+04-3.88501187E+01-5.94408010E-01 7.46613698E-02-1.35848115E-04 3 + 1.22198283E-07-4.17697584E-11 8.21259933E+04 2.21178523E+01 8.42887915E+04 4 +C6H T11/07C 6.H 1. 0. 0.G 200.000 6000.000 1000. 1 + 1.16156848E+01 7.15667038E-03-2.60557304E-06 4.24485063E-10-2.55749647E-14 2 + 1.16137629E+05-3.23417577E+01 9.05835416E-01 6.07760651E-02-1.12133809E-04 3 + 1.02799034E-07-3.57814333E-11 1.18104727E+05 1.75980990E+01 1.20271670E+05 4 +C6 linear biradi T04/09C 6. 0. 0. 0.G 200.000 6000.000 1000. 1 + 1.06841281E+01 5.62944075E-03-2.13152905E-06 3.56133777E-10-2.18273469E-14 2 + 1.43741693E+05-2.87959136E+01 3.06949687E+00 3.71386246E-02-5.95698852E-05 3 + 5.15924485E-08-1.77143386E-11 1.45477274E+05 8.35844575E+00 1.47610437E+05 4 +c-C5H6 cyPentadie T 1/14C 5.H 6. 0. 0.G 200.000 6000.000 1000. 1 + 9.88465785E+00 1.89943852E-02-6.87485480E-06 1.11556894E-09-6.70255571E-14 2 + 7.14353103E+03-3.17238367E+01 9.77484017E-01 1.39109570E-02 7.36279225E-05 3 +-1.14340239E-07 4.88766069E-11 1.08333853E+04 2.08861411E+01 1.21907364E+04 4 +c-C5H5 cyPentadie T05/10C 5.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 + 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 +-9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 +C4H5 1-Butayn-4yl T10/13C 4.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 9.14742675E+00 1.31171343E-02-4.58508051E-06 7.26399139E-10-4.29081515E-14 2 + 4.14822768E+04-2.01678929E+01 1.19684515E+00 4.06756963E-02-4.17819232E-05 3 + 2.33234920E-08-5.05113871E-12 4.34048978E+04 1.95123319E+01 4.52442104E+04 4 +C4H4 CYbutadiene T10/06C 4.H 4. 0. 0.G 200.000 6000.000 1000. 1 + 6.15799403E+00 1.38046928E-02-4.89065781E-06 7.82030467E-10-4.64999095E-14 2 + 4.88765056E+04-1.02472098E+01 1.66450475E+00 1.28883888E-02 3.00130083E-05 3 +-5.09682379E-08 2.22098957E-11 5.06798795E+04 1.59431761E+01 5.19239258E+04 4 +! 1 butene-3-yne, vinylacetylene +!bC4H4 1-butene-3 T06/04C 4.H 4. 0. 0.G 200.000 6000.000 1000. 1 +! 7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2 +! 3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3 +!-3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4 +! Was using C4H3 E-1yl Radical but need to check if including +C4H3 E-1yl RadicalT06/04C 4.H 3. 0. 0.G 200.000 6000.000 1000. 1 + 8.44631306E+00 9.07291526E-03-3.18681201E-06 5.06725048E-10-3.00149855E-14 2 + 6.20007365E+04-1.77938854E+01 5.54263934E-01 3.86185425E-02-4.70818280E-05 3 + 3.06240321E-08-7.90588421E-12 6.37974910E+04 2.10542043E+01 6.53200393E+04 4 +!C4H3 i-2yl Rad T06/04C 4.H 3. 0. 0.G 200.000 6000.000 1000. 1 +! 8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2 +! 5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3 +! 1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4 +C4H2 diacetylene T 2/16C 4.H 2. 0. 0.G 200.000 6000.000 1000. 1 + 8.65615648E+00 6.74465042E-03-2.36868410E-06 3.76553454E-10-2.22995205E-14 2 + 5.22459295E+04-2.18462806E+01-5.02389168E-01 5.25164044E-02-9.29945578E-05 3 + 8.17206506E-08-2.73537313E-11 5.38574848E+04 2.06780532E+01 5.53688672E+04 4 +C4H T11/07C 4.H 1. 0. 0.G 200.000 6000.000 1000. 1 + 7.71800442E+00 5.12536823E-03-1.83737720E-06 2.96241205E-10-1.77194924E-14 2 + 9.10681562E+04-1.51617127E+01 9.38092844E-01 3.85919898E-02-6.86754710E-05 3 + 6.13264695E-08-2.08965640E-11 9.23123334E+04 1.65009843E+01 9.38119023E+04 4 +C4 triplet T05/09C 4. 0. 0. 0.G 200.000 6000.000 1000. 1 + 5.82677899E+00 5.83329662E-03-2.15836958E-06 3.43725387E-10-2.02423736E-14 2 + 1.25415411E+05-4.21229950E+00 3.68513415E+00 1.84222993E-02-3.11974431E-05 3 + 2.96449807E-08-1.07297820E-11 1.25758840E+05 5.42249286E+00 1.27454267E+05 4 +C3H5 allyl symet T 5/14C 3.H 5. 0. 0.G 200.000 6000.000 1000. 1 + 6.74633155E+00 1.31071760E-02-4.60059113E-06 7.31029510E-10-4.32759674E-14 2 + 1.71151431E+04-1.25248814E+01 1.65533607E+00 1.63688750E-02 2.10544223E-05 3 +-4.24018394E-08 1.92638759E-11 1.89454047E+04 1.61040987E+01 2.02778035E+04 4 +a-C3H4 allene L 8/89C 3H 4 0 0G 200.000 6000.000 1000. 1 + 0.63168722E+01 0.11133728E-01-0.39629378E-05 0.63564238E-09-0.37875540E-13 2 + 0.20117495E+05-0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 3 +-0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 4 +p-C3H4 propyne T 2/90H 4C 3 0 0G 200.000 6000.000 1000. 1 + 0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13 2 + 0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 3 +-0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 4 +C3H3 propargyl T 7/11C 3.H 3. 0. 0.G 200.000 6000.000 1000. 1 + 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 + 3.95709594E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 + 3.76310220E-08-1.18541128E-11 4.07679941E+04 1.52058598E+01 4.22762135E+04 4 +C3H2 1-propynyl T 6/16C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04798 1 + 6.67324582E+00 5.57729100E-03-1.99180291E-06 3.20289423E-10-1.91216473E-14 2 + 6.42843566E+04-1.03146324E+01 2.43417310E+00 1.73013088E-02-1.18294142E-05 3 + 1.02757825E-09 1.62625574E-12 6.54347265E+04 1.15155251E+01 6.68277505E+04 4 +! +! C2H4 ATcT ver. 1.122, DHf298 = 52.45 ± 0.13 kJ/mol - fit JAN17 +C2H4 ethylene ATcT3EC 2H 4 0 0G 200.00 6000.00 1000.00 1 + 4.14446010E+00 1.02648277E-02-3.61246996E-06 5.74008727E-10-3.39295896E-14 2 + 4.19059383E+03-1.14778318E+00 3.65150713E+00-5.35067462E-03 5.16486118E-05 3 +-6.36868930E-08 2.50743457E-11 5.11450775E+03 5.38560851E+00 6.30768405E+03 4 +! +! C2H3 ATcT ver. 1.122, DHf298 = 296.91 ± 0.33 kJ/mol - fit JAN17 +C2H3 vinyl radi ATcT3EC 2H 3 0 0G 200.00 6000.00 1000.00 1 + 4.37211201E+00 7.46869010E-03-2.64715570E-06 4.22753257E-10-2.44958401E-14 2 + 3.38051964E+04 4.28771726E-01 3.12502174E+00 2.35136801E-03 2.36803425E-05 3 +-3.35092391E-08 1.39444106E-11 3.45243318E+04 8.81537658E+00 3.57101874E+04 4 +! +! HCCH ATcT ver. 1.122, DHf298 = 228.27 ± 0.13 kJ/mol - fit JAN17 +C2H2 acetylene ATcT3EC 2H 2 0 0G 200.00 6000.00 1000.00 1 + 4.66165760E+00 4.88861739E-03-1.61257351E-06 2.48284097E-10-1.39736824E-14 2 + 2.57695270E+04-4.01062351E+00 6.26263508E-01 2.47263532E-02-3.89555894E-05 3 + 3.16484975E-08-9.87351295E-12 2.64555796E+04 1.46968104E+01 2.74550533E+04 4 +! +! CCH2 ATcT ver. 1.122, DHf298 = 412.20 ± 0.33 kJ/mol - fit JAN17 +H2CC vinylidene ATcT3EC 2H 2 0 0G 200.00 6000.00 1000.00 1 + 4.47847876E+00 4.84707787E-03-1.76213069E-06 2.92788093E-10-1.76554272E-14 2 + 4.79490021E+04-7.84806167E-02 3.78897979E+00 5.91794674E-03-1.08086175E-06 3 +-1.85638085E-09 1.06887466E-12 4.81959632E+04 3.71766330E+00 4.95760273E+04 4 +C2H ethynyl Rad T 5/10C 2.H 1. 0. 0.G 200.000 6000.000 1000. 1 + 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2 + 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3 + 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 6.83210436E+04 4 +! +! CH4 ATcT ver. 1.122, DHf298 = -74.519 ± 0.057 kJ/mol - fit JAN17 +CH4 ATcT3EC 1H 4 0 0G 200.00 6000.00 1000.00 1 + 1.68377091E+00 1.00130251E-02-3.31267639E-06 5.30233546E-10-3.13372430E-14 2 +-1.00187792E+04 9.71477402E+00 5.00701913E+00-1.26484158E-02 4.66821073E-05 3 +-4.59210565E-08 1.57633618E-11-1.02223522E+04-4.04227377E+00-8.96257618E+03 4 +! +! CH3 ATcT ver. 1.122, DHf298 = 146.374 ± 0.080 kJ/mol - fit JAN17 +CH3 ATcT3EC 1H 3 0 0G 200.00 6000.00 1000.00 1 + 2.92198336E+00 5.37478625E-03-1.99748367E-06 2.97584806E-10-1.71860088E-14 2 + 1.65446753E+04 5.25396822E+00 3.61264389E+00 3.09209041E-03 9.25474611E-07 3 +-1.65776770E-09 6.07243533E-13 1.63849955E+04 1.79994780E+00 1.76047468E+04 4 +! +! CH2 ATcT ver. 1.122, DHf298 = 391.52 ± 0.12 kJ/mol - fit JAN17 +CH2(t) ATcT3EC 1H 2 0 0G 200.00 6000.00 1000.00 1 + 2.81412990E+00 3.79513443E-03-7.38424949E-07 7.19948955E-11-2.63188525E-15 2 + 4.61859709E+04 6.52945537E+00 3.74842895E+00 1.07655977E-03 3.62462012E-06 3 +-4.46165519E-09 1.95224874E-12 4.58990472E+04 1.63509483E+00 4.70886746E+04 4 +! CH2 ATcT ver. 1.122, DHf298 = 429.03 ± 0.13 kJ/mol - fit JAN17 +! +CH2(s) ATcT3EC 1H 2 0 0G 200.00 6000.00 1000.00 1 + 2.86931299E+00 3.39756979E-03-1.00599964E-06 1.50562822E-10-8.61237607E-15 2 + 5.06285244E+04 5.53163503E+00 4.18489675E+00-2.16396813E-03 7.68523621E-06 3 +-5.98243427E-09 1.67910304E-12 5.03923371E+04-7.17772105E-01 5.16008125E+04 4 +! +! CH ATcT ver. 1.122, DHf298 = 596.12 ± 0.11 kJ/mol - fit JAN17 +CH ATcT3EC 1H 1 0 0G 200.00 6000.00 1000.00 1 + 2.74988924E+00 1.36248089E-03-2.71161485E-07 2.47828427E-11-1.18067699E-15 2 + 7.08999411E+04 6.13979299E+00 3.49602032E+00 2.77423807E-04-1.57433829E-06 3 + 3.07038632E-09-1.40468135E-12 7.06500301E+04 2.05802158E+00 7.16962797E+04 4 +! CH ATcT ver. 1.122, DHf298 = 596.12 ± 0.11 kJ/mol - fit JAN17 +CH(d) ATcT3EC 1H 1 0 0G 200.00 6000.00 1000.00 1 + 2.79005500E+00 1.47366726E-03-4.89952372E-07 8.42815390E-11-5.69435026E-15 2 + 7.08617025E+04 5.84023408E+00 3.49431733E+00 2.97619308E-04-1.65965145E-06 3 + 3.22283999E-09-1.50276810E-12 7.06501390E+04 2.06434206E+00 7.16962797E+04 4 +! CH ATcT ver. 1.122, DHf298 = 667.88 ± 0.59 kJ/mol - fit JAN17 +CH(q) ATcT3EC 1H 1 0 0G 200.00 6000.00 1000.00 1 + 2.91003223E+00 1.12457177E-03-2.72374175E-07 3.28839200E-11-2.03029198E-15 2 + 7.94638016E+04 5.17133762E+00 3.46488696E+00 4.57381151E-04-1.99463591E-06 3 + 3.31136106E-09-1.44590981E-12 7.92857861E+04 2.13500259E+00 8.03275055E+04 4 +! +! H2 ATcT ver. 1.122, DHf298 = 0.000 ± 0.000 kJ/mol - fit JAN17 +H2 REF ELEMENT ATcT3EH 2 0 0 0G 200.00 6000.00 1000.00 1 + 2.90207649E+00 8.68992581E-04-1.65864430E-07 1.90851899E-11-9.31121789E-16 2 +-7.97948726E+02-8.45591320E-01 2.37694204E+00 7.73916922E-03-1.88735073E-05 3 + 1.95517114E-08-7.17095663E-12-9.21173081E+02 5.47184736E-01 0.00000000E+00 4 +! +! H ATcT ver. 1.122, DHf298 = 217.998 ± 0.000 kJ/mol - fit JAN17 +H ATcT3EH 1 0 0 0G 200.00 6000.00 1000.00 1 + 2.49985211E+00 2.34582548E-07-1.16171641E-10 2.25708298E-14-1.52992005E-18 2 + 2.54738024E+04-4.45864645E-01 2.49975925E+00 6.73824499E-07 1.11807261E-09 3 +-3.70192126E-12 2.14233822E-15 2.54737665E+04-4.45574009E-01 2.62191345E+04 4 +! +! Ar ATcT ver. 1.122, DHf298 = 0.000 ± 0.000 kJ/mol - fit JAN17 +Ar REF ELEMENT ATcT3EAR 1 0 0 0G 200.00 6000.00 1000.00 1 + 2.49989176E+00 1.56134837E-07-7.76108557E-11 1.52928085E-14-1.05304493E-18 2 +-7.45328403E+02 4.38029835E+00 2.49988611E+00 2.13037960E-07 8.97320772E-10 3 +-2.31395752E-12 1.30201393E-15-7.45354481E+02 4.38024367E+00 0.00000000E+00 4 +Kr REF ELEMENT g 8/97KR 1 0 0 0G 200.000 6000.000 1000. 1 + 2.50001436E+00-2.78190281E-08 1.74071629E-11-4.31400304E-15 3.66743374E-19 2 +-7.45380247E+02 5.49087778E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 5.49095651E+00 0.00000000E+00 4 +Ne REF ELEMENT g 5/97NE 100 0 0 0G 200.000 6000.000 1000. 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532272E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532272E+00 0.00000000E+00 4 +END \ No newline at end of file diff --git a/Development/Random Testing/no_file_cantera_conversion/ck2yaml-nofile.py b/Development/Random Testing/no_file_cantera_conversion/ck2yaml-nofile.py new file mode 100644 index 0000000..15cd5bf --- /dev/null +++ b/Development/Random Testing/no_file_cantera_conversion/ck2yaml-nofile.py @@ -0,0 +1,14 @@ +# I wanted to make a temp file in memory to write/read converted cantera mechs to and from. Best I can do +# is to write to the temp directory and delete it immediately. + +import cantera as ct +from cantera import ck2yaml +import tempfile, os + +tf = tempfile.NamedTemporaryFile(suffix='.yaml', prefix='generated_mech', delete=False) +ck2yaml.convert_mech('Styrene.mech', thermo_file='Styrene.therm', transport_file=None, surface_file=None, + phase_name='gas', out_name=tf.name, quiet=False, permissive=True) +gas = ct.Solution(tf.name) + +tf.close() +os.remove(tf.name) \ No newline at end of file diff --git a/Development/Random Testing/no_file_cantera_conversion/out.yaml b/Development/Random Testing/no_file_cantera_conversion/out.yaml new file mode 100644 index 0000000..edc4883 --- /dev/null +++ b/Development/Random Testing/no_file_cantera_conversion/out.yaml @@ -0,0 +1,2086 @@ +description: |- + Chemkin file converted from Cantera solution object + +generator: ck2yaml +input-files: [reduced_mech.ck, reduced_mech.therm] +cantera-version: 2.5.0a3 +date: Mon, 25 May 2020 23:11:21 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, Ar, He, N, C] + species: [H, H2, AR, HE, N2, C, CH, CH2, CH2(S), CH3, CH4, C2, C2H, C2H2, + CH2C, C2H3, C2H4, C2H5, C2H6, C3H, CH2CC, CHCCH(S), CHCCH, c-CHCCH, + CH2CCH, c-CHCH2CH, CH2CCH2, CH3CCH, CH2CHCH2, CH3CCH2, CH3CHCH, c-CH2CHCH2, + CH3CHCH2, c-CH2CH2CH2, CH3CH2CH2, CH3CHCH3, C3H8, C4H, CHCCCH, CHCHCCH, + CH2CCCH, CH2CHCCH, CH2CHCCH2, CH3CCCH2, c-CH2CHCHCH, CH2CHCHCH, CH3CCCH3, + CH2CHCHCH2, CH2CCHCH3, C5H2, H2CCCCCH, HCCCHCCH, C5H4, C5H5, C5H5(L), + C5H6, C6H2, C6H4, C6H5, C6H6, C4H5C2H, FULVENE, CHCCH2CHCCH2, CH2CHCHCHCCH, + C6H7, C6H813, C6H814, CH2CCHCH2CHCH2, CHCCH2CH2CHCH2] + kinetics: gas + state: {T: 300.0, P: 1 atm} + +species: +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.49975925, 6.73824499e-07, 1.11807261e-09, -3.70192126e-12, 2.14233822e-15, + 2.54737665e+04, -0.445574009] + - [2.49985211, 2.34582548e-07, -1.16171641e-10, 2.25708298e-14, -1.52992005e-18, + 2.54738024e+04, -0.445864645] +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.37694204, 7.73916922e-03, -1.88735073e-05, 1.95517114e-08, -7.17095663e-12, + -921.173081, 0.547184736] + - [2.90207649, 8.68992581e-04, -1.6586443e-07, 1.90851899e-11, -9.31121789e-16, + -797.948726, -0.84559132] +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] +- name: HE + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153488] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153489] +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] +- name: C + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.55152569, -3.01366899e-04, 6.83840842e-07, -6.82043948e-10, 2.48957995e-13, + 8.54693163e+04, 4.54246525] + - [2.50396961, -4.82097172e-06, 2.14280066e-09, -4.05218822e-13, 2.74664047e-17, + 8.54752085e+04, 4.75029387] +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.49431733, 2.97619308e-04, -1.65965145e-06, 3.22283999e-09, -1.5027681e-12, + 7.0650139e+04, 2.06434206] + - [2.790055, 1.47366726e-03, -4.89952372e-07, 8.4281539e-11, -5.69435026e-15, + 7.08617025e+04, 5.84023408] +- name: CH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.74842895, 1.07655977e-03, 3.62462012e-06, -4.46165519e-09, 1.95224874e-12, + 4.58990472e+04, 1.63509483] + - [2.8141299, 3.79513443e-03, -7.38424949e-07, 7.19948955e-11, -2.63188525e-15, + 4.61859709e+04, 6.52945537] +- name: CH2(S) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.18489675, -2.16396813e-03, 7.68523621e-06, -5.98243427e-09, 1.67910304e-12, + 5.03923371e+04, -0.717772105] + - [2.86931299, 3.39756979e-03, -1.00599964e-06, 1.50562822e-10, -8.61237607e-15, + 5.06285244e+04, 5.53163503] +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.61264389, 3.09209041e-03, 9.25474611e-07, -1.6577677e-09, 6.07243533e-13, + 1.63849955e+04, 1.7999478] + - [2.92198336, 5.37478625e-03, -1.99748367e-06, 2.97584806e-10, -1.71860088e-14, + 1.65446753e+04, 5.25396822] +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.00701913, -0.0126484158, 4.66821073e-05, -4.59210565e-08, 1.57633618e-11, + -1.02223522e+04, -4.04227377] + - [1.68377091, 0.0100130251, -3.31267639e-06, 5.30233546e-10, -3.1337243e-14, + -1.00187792e+04, 9.71477402] +- name: C2 + composition: {C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [3.70273402, -1.89037505e-03, 5.2598696e-06, -3.87742277e-09, 8.76907843e-13, + 9.80654918e+04, 2.17044639] + - [2.74403004, 2.32985217e-03, -1.31638821e-06, 3.50039062e-10, -3.58194208e-14, + 9.82318481e+04, 6.67986845] +- name: C2H + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [3.62688051, 0.0101100003, -2.25673603e-05, 2.42898759e-08, -9.31634424e-12, + 6.68869361e+04, 3.1451082] + - [3.75153146, 3.75355191e-03, -1.71847869e-06, 3.92524609e-10, -3.60771826e-14, + 6.71091665e+04, 3.86177448] +- name: C2H2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [0.864023189, 0.0215995561, -3.00300605e-05, 2.15363169e-08, -5.92168911e-12, + 2.63422916e+04, 13.8399256] + - [4.05742961, 6.05957017e-03, -2.55491758e-06, 5.30002005e-10, -4.39377298e-14, + 2.58365255e+04, -0.884262942] +- name: CH2C + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [3.4625593, 7.13132584e-03, -3.42302378e-06, 2.2430159e-10, 3.76122596e-13, + 4.82040787e+04, 5.0462521] + - [3.52929569, 6.70499004e-03, -3.10213333e-06, 7.02248316e-10, -6.3115171e-14, + 4.82119076e+04, 4.8016379] +- name: C2H3 + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [2.85443578, 4.75836569e-03, 1.80940799e-05, -2.82523029e-08, 1.21653268e-11, + 3.44952099e+04, 9.84044501] + - [3.23498799, 0.0100186871, -4.55074592e-06, 1.00461925e-09, -8.76430659e-14, + 3.41691357e+04, 6.58471009] +- name: C2H4 + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [3.92116199, -7.47862271e-03, 5.63881052e-05, -6.84095312e-08, 2.68032834e-11, + 4965.17145, 4.26032799] + - [2.12645131, 0.014292849, -6.50672407e-06, 1.43705077e-09, -1.2523032e-13, + 4763.14662, 9.78362751] +- name: C2H5 + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [4.11028495, -2.08910229e-03, 4.44371161e-05, -5.5037809e-08, 2.15135959e-11, + 1.29984053e+04, 5.45937067] + - [2.06338505, 0.0172193841, -7.99045244e-06, 1.80241293e-09, -1.60643978e-13, + 1.29917107e+04, 12.9759715] +- name: C2H6 + composition: {C: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [4.22755679, -4.49125579e-03, 5.59010008e-05, -6.60949987e-08, 2.508129e-11, + -1.16976293e+04, 2.87551142] + - [0.728893405, 0.0222215272, -1.05316687e-05, 2.42534737e-09, -2.20506113e-13, + -1.14808615e+04, 17.0323073] +- name: C3H + composition: {C: 3, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [4.35748186, 0.0120883113, -1.94013051e-05, 1.79452364e-08, -6.49578369e-12, + 8.49438476e+04, 2.21888866] + - [5.27067743, 5.31394337e-03, -2.69314636e-06, 6.6782411e-10, -6.53577319e-14, + 8.48817176e+04, -1.51742333] +- name: CH2CC + composition: {C: 3, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [4.49913243, 2.74180663e-03, 1.64923549e-05, -2.2529036e-08, 8.95056526e-12, + 6.50453339e+04, 2.55337144] + - [3.9825467, 0.0100686796, -4.97572981e-06, 1.19160069e-09, -1.12273987e-13, + 6.493692e+04, 3.88781953] +- name: CHCCH(S) + composition: {C: 3, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [3.25947309, 0.0176201323, -1.91172037e-05, 1.16064203e-08, -2.85739815e-12, + 6.99130914e+04, 6.88306086] + - [5.46191165, 8.14970912e-03, -3.94776236e-06, 9.35301408e-10, -8.77359813e-14, + 6.95032313e+04, -3.58051912] +- name: CHCCH + composition: {C: 3, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [5.78079116, 0.0139698785, -2.21822752e-05, 2.03066923e-08, -7.20232772e-12, + 6.36858991e+04, -4.14859789] + - [6.73269474, 6.10045589e-03, -2.70453903e-06, 5.97269987e-10, -5.31224271e-14, + 6.36736427e+04, -7.81105419] +- name: c-CHCCH + composition: {C: 3, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [2.99000406, 1.05143668e-03, 3.60289078e-05, -5.16242871e-08, 2.17512459e-11, + 5.83636972e+04, 9.90907194] + - [4.43245302, 9.23785238e-03, -4.39097661e-06, 1.00919031e-09, -9.12117389e-14, + 5.75114573e+04, -0.115364073] +- name: CH2CCH + composition: {C: 3, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [1.38748965, 0.0296083641, -3.82329033e-05, 2.75162908e-08, -7.97612216e-12, + 4.06602765e+04, 15.2816501] + - [5.12717019, 0.0114698781, -5.44696168e-06, 1.27088402e-09, -1.17851444e-13, + 4.00508893e+04, -2.02173136] +- name: c-CHCH2CH + composition: {C: 3, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [2.11135448, 6.06602997e-03, 4.35879515e-05, -6.60696689e-08, 2.8323766e-11, + 3.28385928e+04, 13.9811884] + - [4.10055263, 0.0157723791, -7.37596555e-06, 1.67179371e-09, -1.49326827e-13, + 3.17434453e+04, 0.55368946] +- name: CH2CCH2 + composition: {C: 3, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [2.44356417, 0.0127566808, 1.72079496e-05, -3.35813465e-08, 1.5177095e-11, + 2.13296191e+04, 10.9771279] + - [3.97188683, 0.0160335757, -7.58981343e-06, 1.74713833e-09, -1.58844416e-13, + 2.06638366e+04, 1.59965881] +- name: CH3CCH + composition: {C: 3, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [2.49330527, 0.0161990833, 2.36888259e-06, -1.42947599e-08, 7.1007174e-12, + 2.06994431e+04, 10.6894134] + - [3.47384663, 0.0166972527, -7.99983754e-06, 1.86853959e-09, -1.7257277e-13, + 2.03398902e+04, 5.0328203] +- name: CH2CHCH2 + composition: {C: 3, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [1.47214563, 0.0177370863, 1.80437301e-05, -3.95394054e-08, 1.83246688e-11, + 1.8902024e+04, 16.8401967] + - [4.2297389, 0.0188238808, -8.86343156e-06, 2.03225185e-09, -1.84214522e-13, + 1.78789497e+04, 0.928205318] +- name: CH3CCH2 + composition: {C: 3, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [4.66869491, 9.58458253e-04, 4.49556389e-05, -5.77938836e-08, 2.2752189e-11, + 2.86050752e+04, 4.5358364] + - [3.02217616, 0.0202240969, -9.79140432e-06, 2.29887336e-09, -2.12644576e-13, + 2.84375665e+04, 9.7277574] +- name: CH3CHCH + composition: {C: 3, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3000.0] + data: + - [3.434315, 9.51944772e-03, 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14.468431] + - [11.723861, 9.6385995e-03, -3.5213851e-06, 5.8036684e-10, -3.5422824e-14, + 7.8412483e+04, -34.967517] +- name: C6H4 + composition: {C: 6, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1100.0, 5000.0] + data: + - [-0.87265406, 0.039064441, -1.1848386e-05, -1.1086835e-08, 6.2617537e-12, + 5.385706e+04, 28.009756] + - [10.899101, 0.01536789, -5.5937693e-06, 9.1573736e-10, -5.5478348e-14, + 5.0111129e+04, -35.159328] +- name: C6H5 + composition: {C: 6, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [-0.47253773, 0.030785485, 2.2285259e-05, -4.9786445e-08, 2.0525712e-11, + 4.0238925e+04, 27.651499] + - [10.377952, 0.018830167, -6.9517254e-06, 1.1515195e-09, -7.0438936e-14, + 3.6496495e+04, -32.557503] +- name: C6H6 + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [-0.52934353, 0.02901138, 3.3962319e-05, -6.1940756e-08, 2.4560644e-11, + 8551.4439, 25.684672] 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- [10.019484, 0.024343633, -1.0790035e-05, 2.2480974e-09, -1.7962214e-13, + 4.7930406e+04, -24.748248] +- name: CH2CHCHCHCCH + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 995.04, 5000.0] + data: + - [2.33664381, 0.0311157667, 2.78308402e-05, -6.02961472e-08, 2.51974176e-11, + 3.88948306e+04, 15.8563865] + - [16.560547, 0.0130875391, -4.01091657e-06, 5.79344541e-10, -3.19978134e-14, + 3.41259703e+04, -62.4342263] +- name: C6H7 + composition: {C: 6, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [-0.18968629, 0.032910102, 3.0710222e-05, -6.0411338e-08, 2.4271313e-11, + 2.3601077e+04, 26.655025] + - [11.043887, 0.023568054, -8.6650695e-06, 1.4310989e-09, -8.7356915e-14, + 1.9574751e+04, -36.438532] +- name: C6H813 + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [0.73892655, 0.025751121, 5.1477706e-05, -7.9083265e-08, 3.0034684e-11, + 1.1013991e+04, 22.235653] + - [10.433539, 0.026800943, -9.8394348e-06, 1.6231014e-09, -9.8975811e-14, + 7083.6549, -34.492316] +- name: C6H814 + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [1.0780699, 0.023670574, 5.5318516e-05, -8.2016332e-08, 3.085233e-11, + 1.0926734e+04, 20.530529] + - [10.277362, 0.027025246, -9.9412515e-06, 1.6420202e-09, -1.0021828e-13, + 7079.2837, -33.888698] +- name: CH2CCHCH2CHCH2 + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [3.40906598, 0.039486509, -1.07919414e-05, -8.29929939e-09, 4.69973999e-12, + 2.74305565e+04, 13.37647] + - [6.12935228, 0.0364294776, -1.79425649e-05, 4.29189667e-09, -4.04087462e-13, + 2.64952935e+04, -1.70336741] +- name: CHCCH2CH2CHCH2 + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [0.68148126, 0.0574228263, -4.59418624e-05, 2.02499383e-08, -3.69550697e-12, + 2.80468538e+04, 24.0150759] + - [6.73656828, 0.0359801214, -1.79442697e-05, 4.36251971e-09, -4.18063104e-13, + 2.66969542e+04, -5.89162957] + +reactions: +- equation: 2 H + M <=> H2 + M # Reaction 1 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 0.0} +- equation: 2 H + H2 <=> 2 H2 # Reaction 2 + rate-constant: {A: 9.2e+16, b: -0.6, Ea: 0.0} +- equation: 2 CH3 (+M) <=> C2H6 (+M) # Reaction 3 + type: falloff + low-P-rate-constant: {A: 8.878e+19, b: -1.16, Ea: 774.5} + high-P-rate-constant: {A: 8.878e+16, b: -1.16, Ea: 774.5} + Troe: {A: 0.7548, T3: 3.2828e+04, T1: 158.0, T2: 4.6564e+04} + efficiencies: {H2: 2.0} +- equation: CH3 + H (+M) <=> CH4 (+M) # Reaction 4 + type: falloff + low-P-rate-constant: {A: 6.925e+16, b: 0.18, Ea: 0.0} + high-P-rate-constant: {A: 6.925e+13, b: 0.18, Ea: 0.0} + Troe: {A: 0.7, T3: 1.0063e+04, T1: 456.1} + efficiencies: {C2H6: 4.29, CH4: 2.86, H2: 2.86, N2: 1.43} +- equation: CH3 + H <=> CH2 + H2 # Reaction 5 + rate-constant: {A: 1.22e+06, b: 2.43, Ea: 1.1941e+04} +- equation: CH2 + H <=> CH + H2 # Reaction 6 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: CH + H <=> C + H2 # Reaction 7 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: C2H2 + CH <=> CHCCH + H # Reaction 8 + rate-constant: {A: 5.4e+14, b: -0.2, Ea: 0.0} +- equation: C2H2 + CH <=> H + c-CHCCH # Reaction 9 + rate-constant: {A: 6.0e+13, b: -0.2, Ea: 0.0} +- equation: CH + CH2 <=> C2H2 + H # Reaction 10 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CH3 <=> C2H3 + H # Reaction 11 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C + CH3 <=> C2H2 + H # Reaction 12 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C + CH2 <=> C2H + H # Reaction 13 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 CH2 <=> C2H3 + H # Reaction 14 + rate-constant: {A: 7.094e+13, b: 2.0e-03, Ea: 8.9} +- equation: 2 CH2 <=> C2H2 + H2 # Reaction 15 + rate-constant: {A: 1.773e+13, b: 2.0e-03, Ea: 8.9} +- equation: C2H2 + CH2 <=> CH2CCH + H # Reaction 16 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 6600.0} +- equation: CH2 + CH4 <=> 2 CH3 # Reaction 17 + rate-constant: {A: 4.3e+12, b: 0.0, Ea: 1.003e+04} +- equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 18 + rate-constant: {A: 34.51, b: 3.44, Ea: 1.039e+04} +- equation: C2H6 + H <=> C2H5 + H2 # Reaction 19 + rate-constant: {A: 9.8e+13, b: 0.0, Ea: 9220.0} +- equation: C2H4 + H <=> C2H3 + H2 # Reaction 20 + rate-constant: {A: 235.0, b: 3.62, Ea: 1.1266e+04} +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 21 + duplicate: true + rate-constant: {A: 975.73, b: 2.947, Ea: 1.5148e+04} +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 22 + duplicate: true + rate-constant: {A: 8.131e-05, b: 4.417, Ea: 8835.8} +- equation: CH2 + CH3 <=> C2H4 + H # Reaction 23 + rate-constant: {A: 1.2e+15, b: -0.343, Ea: 153.1} +- equation: C2H4 + H (+M) <=> C2H5 (+M) # Reaction 24 + type: falloff + low-P-rate-constant: {A: 1.367e+12, b: 1.463, Ea: 1355.0} + high-P-rate-constant: {A: 1.367e+09, b: 1.463, Ea: 1355.0} + Troe: {A: -0.569, T3: 299.0, T1: -9147.0, T2: 152.4} + efficiencies: {H2: 2.0, N2: 1.2} +- equation: C2H5 + H <=> C2H6 # Reaction 25 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: -1.28e+20, b: -5.01, Ea: 5057.0} + - {P: 0.001 atm, A: 3.14e+08, b: -1.13, Ea: 2302.0} + - {P: 0.003 atm, A: 1.65e+39, b: -9.79, Ea: 1.806e+04} + - {P: 0.003 atm, A: 1.12e+26, b: -6.41, Ea: 7864.0} + - {P: 0.01 atm, A: 1.04e+41, b: -10.13, Ea: 1.511e+04} + - {P: 0.01 atm, A: 5.25e+28, b: -6.98, Ea: 5327.0} + - {P: 0.03 atm, A: 6.26e+43, b: -10.73, Ea: 1.343e+04} + - {P: 0.03 atm, A: 4.75e+32, b: -7.9, Ea: 4261.0} + - {P: 0.1 atm, A: 1.93e+46, b: -11.18, Ea: 1.221e+04} + - {P: 0.1 atm, A: 4.11e+38, b: -9.41, Ea: 4616.0} + - {P: 0.3 atm, A: 9.87e+48, b: -11.7, Ea: 1.267e+04} + - {P: 0.3 atm, A: 2.67e+41, b: -9.96, Ea: 5163.0} + - {P: 1.0 atm, A: 5.42e+51, b: -12.2, Ea: 1.421e+04} + - {P: 1.0 atm, A: 2.17e+41, b: -9.57, Ea: 5488.0} + - {P: 3.0 atm, A: 1.62e+52, b: -12.09, Ea: 1.498e+04} + - {P: 3.0 atm, A: 6.78e+40, b: -9.19, Ea: 5719.0} + - {P: 10.0 atm, A: 6.03e+51, b: -11.71, Ea: 1.58e+04} + - {P: 10.0 atm, A: 5.19e+38, b: -8.34, Ea: 5543.0} + - {P: 30.0 atm, A: 4.18e+50, b: -11.16, Ea: 1.645e+04} + - {P: 30.0 atm, A: 5.53e+35, b: -7.27, Ea: 5045.0} + - {P: 100.0 atm, A: 2.67e+48, b: -10.32, Ea: 1.683e+04} + - {P: 100.0 atm, A: 8.59e+31, b: -5.96, Ea: 4281.0} +- equation: C2H5 + H <=> 2 CH3 # Reaction 26 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 3.9e+14, b: -0.2, Ea: 67.4} + - {P: 0.001 atm, A: 7.25e+14, b: -0.23, Ea: 2220.0} + - {P: 0.003 atm, A: 3.9e+14, b: -0.2, Ea: 67.4} + - {P: 0.003 atm, A: 7.25e+14, b: -0.23, Ea: 2220.0} + - {P: 0.01 atm, A: 3.9e+14, b: -0.2, Ea: 67.4} + - {P: 0.01 atm, A: 7.25e+14, b: -0.23, Ea: 2220.0} + - {P: 0.03 atm, A: 3.9e+14, b: -0.2, Ea: 67.5} + - {P: 0.03 atm, A: 7.25e+14, b: -0.23, Ea: 2220.0} + - {P: 0.1 atm, A: 3.97e+14, b: -0.2, Ea: 80.7} + - {P: 0.1 atm, A: 7.25e+14, b: -0.23, Ea: 2241.0} + - {P: 0.3 atm, A: 4.51e+14, b: -0.2, Ea: 198.7} + - {P: 0.3 atm, A: 5.57e+14, b: -0.21, Ea: 2260.0} + - {P: 1.0 atm, A: 1.62e+59, b: -16.67, Ea: 7216.0} + - {P: 1.0 atm, A: 5.18e+14, b: -0.13, Ea: 730.9} + - {P: 3.0 atm, A: 2.58e+18, b: -1.26, Ea: 3057.0} + - {P: 3.0 atm, A: 3.7e+11, b: 0.7, Ea: -232.6} + - {P: 10.0 atm, A: 8.5e+22, b: -2.56, Ea: 6492.0} + - {P: 10.0 atm, A: 2.59e+12, b: 0.5, Ea: 665.9} + - {P: 30.0 atm, A: 6.52e+23, b: -2.71, Ea: 8376.0} + - {P: 30.0 atm, A: 6.53e+11, b: 0.64, Ea: 913.9} + - {P: 100.0 atm, A: 2.05e+23, b: -2.46, Ea: 9901.0} + - {P: 100.0 atm, A: 2.54e+12, b: 0.34, Ea: 1388.0} +- equation: C2H5 + H <=> C2H4 + H2 # Reaction 27 + rate-constant: {A: 2.49e+11, b: 0.628, Ea: -675.0} +- equation: C2H + CH4 <=> C2H2 + CH3 # Reaction 28 + rate-constant: {A: 9.97e+09, b: 1.1, Ea: 577.0} +- equation: C2H2 + H (+M) <=> C2H3 (+M) # Reaction 29 + type: falloff + low-P-rate-constant: {A: 1.713e+13, b: 1.266, Ea: 2709.0} + high-P-rate-constant: {A: 1.713e+10, b: 1.266, Ea: 2709.0} + Troe: {A: 0.78784, T3: -1.021e+04, T1: 1.0e-30} + efficiencies: {H2: 2.0, N2: 1.2} +- equation: C2H3 + H <=> C2H2 + H2 # Reaction 30 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.003 atm, A: 1.4919e+15, b: -0.311, Ea: 245.0} + - {P: 0.01 atm, A: 1.4961e+15, b: -0.312, Ea: 245.0} + - {P: 0.03 atm, A: 1.4961e+15, b: -0.312, Ea: 245.0} + - {P: 0.1 atm, A: 1.5136e+15, b: -0.313, Ea: 248.0} + - {P: 0.3 atm, A: 1.4889e+15, b: -0.31, Ea: 266.0} + - {P: 1.0 atm, A: 1.3359e+15, b: -0.291, Ea: 382.0} + - {P: 3.0 atm, A: 4.2661e+15, b: -0.426, Ea: 950.0} + - {P: 10.0 atm, A: 8.7936e+15, b: -0.5, Ea: 1677.0} + - {P: 30.0 atm, A: 5.396e+15, b: -0.424, Ea: 2185.0} + - {P: 100.0 atm, A: 1.725e+13, b: 0.287, Ea: 1158.0} +- equation: C2H3 + CH2 <=> CH2CCH2 + H # Reaction 31 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + C2H3 <=> 2 C2H2 # Reaction 32 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + C2H3 <=> CH2CCCH + H # Reaction 33 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 C2H3 <=> CH2CHCCH2 + H # Reaction 34 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: 2 C2H3 <=> CH2CCH + CH3 # Reaction 35 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH <=> C2H2 + CH2 # Reaction 36 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + C2H2 <=> CHCCCH + H # Reaction 37 + rate-constant: {A: 2.47e+12, b: 0.5, Ea: -391.0} +- equation: C2H + C2H4 <=> CH2CHCCH + H # Reaction 38 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: 2 CH2(S) <=> C2H2 + 2 H # Reaction 39 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + M <=> CH2 + M # Reaction 40 + type: three-body + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + efficiencies: {AR: 0.0, C2H2: 0.0, C6H6: 0.0, H: 0.0, N2: 0.0} +- equation: CH2(S) + CH4 <=> 2 CH3 # Reaction 41 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H6 + CH2(S) <=> C2H5 + CH3 # Reaction 42 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: C2H2 + CH2(S) <=> CH2CCH + H # Reaction 43 + rate-constant: {A: 3.97e+15, b: -0.571, Ea: -4.85} +- equation: C2H2 + CH2(S) <=> C2H2 + CH2 # Reaction 44 + rate-constant: {A: 8.55e+14, b: -0.624, Ea: -230.7} +- equation: CH2(S) + H <=> CH2 + H # Reaction 45 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} +- equation: CH2(S) + H <=> CH + H2 # Reaction 46 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + CH3 <=> C2H4 + H # Reaction 47 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: C6H6 + CH2(S) <=> C6H5 + CH3 # Reaction 48 + rate-constant: {A: 1.7e+14, b: 0.0, Ea: 0.0} +- equation: C6H6 + CH2(S) <=> C6H6 + CH2 # Reaction 49 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H4 + CH2(S) <=> C2H4 + CH2 # Reaction 50 + rate-constant: {A: 1.13e+13, b: 0.0, Ea: -556.0} +- equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 51 + rate-constant: {A: 1.26e+13, b: 0.0, Ea: 430.0} +- equation: AR + CH2(S) <=> AR + CH2 # Reaction 52 + rate-constant: {A: 1.45e+13, b: 0.0, Ea: 884.0} +- equation: C2H + CH3 <=> CH2CCH + H # Reaction 53 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + CH2 <=> CHCCH(S) + H # Reaction 54 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + CH2 <=> CH2CC + H # Reaction 55 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: C2 + H2 <=> C2H + H # Reaction 56 + rate-constant: {A: 4.0e+05, b: 2.4, Ea: 1000.0} +- equation: CH2 + CHCCH <=> CH2CCCH + H # Reaction 57 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CHCCH <=> CH2CHCCH + H # Reaction 58 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + CHCCH <=> H + HCCCHCCH # Reaction 59 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 5000.0} +- equation: CH2CCH + CHCCH <=> C6H4 + H # Reaction 60 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + CHCCH <=> CH2CCCH + H # Reaction 61 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CCH <=> H + c-CHCCH # Reaction 62 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.18e+42, b: -8.89, Ea: 9.651e+04} + - {P: 0.003 atm, A: 8.29e+40, b: -8.43, Ea: 9.665e+04} + - {P: 0.01 atm, A: 1.83e+39, b: -7.84, Ea: 9.656e+04} + - {P: 0.03 atm, A: 2.43e+37, b: -7.21, Ea: 9.619e+04} + - {P: 0.1 atm, A: 9.21e+34, b: -6.43, Ea: 9.548e+04} + - {P: 0.3 atm, A: 2.87e+32, b: -5.64, Ea: 9.458e+04} + - {P: 1.0 atm, A: 2.92e+29, b: -4.72, Ea: 9.337e+04} + - {P: 3.0 atm, A: 4.35e+26, b: -3.86, Ea: 9.215e+04} + - {P: 10.0 atm, A: 4.43e+23, b: -2.96, Ea: 9.086e+04} + - {P: 30.0 atm, A: 3.07e+21, b: -2.29, Ea: 9.015e+04} + - {P: 100.0 atm, A: 5.65e+19, b: -1.74, Ea: 9.015e+04} +- equation: CH2CCH <=> CHCCH + H # Reaction 63 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 9.3e+38, b: -8.1, Ea: 1.056e+05} + - {P: 0.003 atm, A: 1.39e+41, b: -8.52, Ea: 1.061e+05} + - {P: 0.01 atm, A: 6.69e+42, b: -8.79, Ea: 1.071e+05} + - {P: 0.03 atm, A: 3.38e+43, b: -8.81, Ea: 1.08e+05} + - {P: 0.1 atm, A: 2.72e+43, b: -8.6, Ea: 1.087e+05} + - {P: 0.3 atm, A: 3.93e+42, b: -8.2, Ea: 1.09e+05} + - {P: 1.0 atm, A: 7.05e+40, b: -7.55, Ea: 1.09e+05} + - {P: 3.0 atm, A: 3.29e+38, b: -6.76, Ea: 1.086e+05} + - {P: 10.0 atm, A: 1.5e+35, b: -5.69, Ea: 1.076e+05} + - {P: 30.0 atm, A: 3.89e+31, b: -4.57, Ea: 1.062e+05} + - {P: 100.0 atm, A: 3.03e+27, b: -3.32, Ea: 1.045e+05} +- equation: CH2 + CH2CCH <=> CH2CHCCH + H # Reaction 64 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CCH + CH3 <=> CH3CCCH2 + H # Reaction 65 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CH2CCH <=> CHCHCCH + H # Reaction 66 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CH2CCH <=> CH2CCCH + H # Reaction 67 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + CH2CCH <=> H + H2CCCCCH # Reaction 68 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + CH2CCH <=> H + HCCCHCCH # Reaction 69 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHCCH + H <=> CHCHCCH + H2 # Reaction 70 + rate-constant: {A: 2.0e+07, b: 2.0, Ea: 1.5e+04} +- equation: CH2 + CH2CHCCH <=> C5H5 + H # Reaction 71 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: CHCHCCH + H <=> CH2CCCH + H # Reaction 72 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CHCHCCH + H <=> 2 C2H2 # Reaction 73 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CHCHCCH <=> C5H5 + H # Reaction 74 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CCCH + H <=> CHCCCH + H2 # Reaction 75 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CCCH + H <=> CH2CHCCH # Reaction 76 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2 + CH2CCCH <=> C2H + CH2CCH2 # Reaction 77 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CCCH + CH3 <=> C5H5(L) + H # Reaction 78 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CHCCCH + H <=> CHCHCCH # Reaction 79 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0263 atm, A: 1.44e+63, b: -15.66, Ea: 2.4018e+04} + - {P: 0.0263 atm, A: 4.17e+32, b: -6.493, Ea: 9726.1} + - {P: 0.118 atm, A: 1.89e+57, b: -13.616, Ea: 2.2832e+04} + - {P: 0.118 atm, A: 1.61e+30, b: -5.613, Ea: 9389.3} + - {P: 1.0 atm, A: 7.31e+49, b: -11.049, Ea: 2.1571e+04} + - {P: 1.0 atm, A: 3.47e+26, b: -4.333, Ea: 8703.0} + - {P: 10.0 atm, A: 1.91e+41, b: -8.18, Ea: 1.979e+04} + - {P: 10.0 atm, A: 1.05e+25, b: -3.791, Ea: 8465.8} + - {P: 100.0 atm, A: 5.86e+35, b: -6.329, Ea: 1.9322e+04} + - {P: 100.0 atm, A: 5.53e+20, b: -2.319, Ea: 7603.7} +- equation: CHCCCH + H (+M) <=> CH2CCCH (+M) # Reaction 80 + type: falloff + low-P-rate-constant: {A: 4.31e+13, b: 1.158, Ea: 1752.9} + high-P-rate-constant: {A: 4.31e+10, b: 1.158, Ea: 1752.9} + Troe: {A: 0.0748, T3: 1.0e-50, T1: -4215.9, T2: 1.0e+50} + efficiencies: {H2: 2.0} +- equation: CH2CHCCH + H <=> CH2CCCH + H2 # Reaction 81 + rate-constant: {A: 3.0e+07, b: 2.0, Ea: 5000.0} +- equation: CH2CHCHCH + H <=> CH2CHCCH + H2 # Reaction 82 + rate-constant: {A: 3.0e+07, b: 2.0, Ea: 5000.0} +- equation: C6H5 + H2 <=> C6H6 + H # Reaction 83 + rate-constant: {A: 5.71e+04, b: 2.43, Ea: 6277.0} +- equation: C6H5 + CH4 <=> C6H6 + CH3 # Reaction 84 + rate-constant: {A: 3.89e-03, b: 4.57, Ea: 5256.0} +- equation: C2H2 + CHCHCCH <=> C6H5 # Reaction 85 + rate-constant: {A: 1.667e+10, b: 0.446, Ea: 7719.3} +- equation: CH2CCH2 + H <=> CH2CCH + H2 # Reaction 86 + rate-constant: {A: 6625.0, b: 3.095, Ea: 5522.0} +- equation: CH3CCH + H <=> CH2CCH + H2 # Reaction 87 + rate-constant: {A: 3.572e+04, b: 2.825, Ea: 4821.0} +- equation: CH2 + CH2CCH2 <=> CH3CCCH2 + H # Reaction 88 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} +- equation: CH2(S) + CH2CCH2 <=> CH3CCCH2 + H # Reaction 89 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + CH2CCH2 <=> CH2CHCCH2 + H # Reaction 90 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} +- equation: CH2(S) + CH2CCH2 <=> CH2CHCCH2 + H # Reaction 91 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + CH3CCH <=> CH3CCCH2 + H # Reaction 92 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} +- equation: CH2(S) + CH3CCH <=> CH3CCCH2 + H # Reaction 93 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + CH3CCH <=> CH2CHCCH2 + H # Reaction 94 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} +- equation: CH2(S) + CH3CCH <=> CH2CHCCH2 + H # Reaction 95 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CCH + H <=> CHCCH + H2 # Reaction 96 + rate-constant: {A: 2.14e+05, b: 2.52, Ea: 7453.0} +- equation: CH2CCH + H <=> CHCCH(S) + H2 # Reaction 97 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 2.9512e+09, b: 1.28, Ea: 1.3474e+04} + - {P: 1.0 atm, A: 1.0965e+10, b: 1.13, Ea: 1.3929e+04} + - {P: 10.0 atm, A: 3.3113e+13, b: 0.195, Ea: 1.7579e+04} +- equation: CH2CCH + H <=> CH2CC + H2 # Reaction 98 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 2.6915e+09, b: 1.05, Ea: 5371.0} + - {P: 1.0 atm, A: 2.884e+13, b: -0.03, Ea: 9448.0} + - {P: 10.0 atm, A: 1.0e+18, b: -1.23, Ea: 1.5111e+04} +- equation: CH2CCH + H <=> H2 + c-CHCCH # Reaction 99 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 1.0715e+07, b: 1.37, Ea: 1.5557e+04} + - {P: 1.0 atm, A: 1.349e+07, b: 1.34, Ea: 1.556e+04} + - {P: 10.0 atm, A: 7.2444e+09, b: 0.606, Ea: 1.8356e+04} +- equation: CH2CCH2 <=> CH3CCH # Reaction 100 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 6.0256e+53, b: -12.18, Ea: 8.4276e+04} + - {P: 1.0 atm, A: 7.7625e+39, b: -7.8, Ea: 7.8446e+04} + - {P: 10.0 atm, A: 4.7863e+48, b: -10.0, Ea: 8.8685e+04} +- equation: c-CHCH2CH <=> CH3CCH # Reaction 101 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 2.5119e+50, b: -11.82, Ea: 5.0914e+04} + - {P: 1.0 atm, A: 1.2303e+37, b: -7.51, Ea: 4.5551e+04} + - {P: 10.0 atm, A: 1.6596e+37, b: -7.24, Ea: 4.8013e+04} +- equation: c-CHCH2CH <=> CH2CCH2 # Reaction 102 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 9.7724e+43, b: -9.97, Ea: 5.6007e+04} + - {P: 1.0 atm, A: 2.5119e+26, b: -4.56, Ea: 4.3922e+04} + - {P: 10.0 atm, A: 5.0119e+35, b: -6.87, Ea: 5.1298e+04} +- equation: CH2CCH + H <=> CH3CCH # Reaction 103 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 3.6308e+36, b: -7.36, Ea: 6039.0} + - {P: 1.0 atm, A: 7.943e+29, b: -5.06, Ea: 4861.0} + - {P: 10.0 atm, A: 1.072e+24, b: -3.15, Ea: 3261.0} +- equation: CH2CCH + H <=> CH2CCH2 # Reaction 104 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 3.3884e+36, b: -7.41, Ea: 6337.0} + - {P: 1.0 atm, A: 3.1623e+29, b: -5.0, Ea: 4711.0} + - {P: 10.0 atm, A: 8.7096e+23, b: -3.2, Ea: 3255.0} +- equation: CH2CCH + H <=> c-CHCH2CH # Reaction 105 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 8.9125e+112, b: -28.26, Ea: 8.3611e+04} + - {P: 1.0 atm, A: 1.0715e+21, b: -2.95, Ea: 2687.0} + - {P: 10.0 atm, A: 3.2359e+18, b: -2.05, Ea: 2053.0} +- equation: CHCCH(S) + M <=> CHCCH + M # Reaction 106 + type: three-body + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CHCCH(S) + H <=> CH2CC + H # Reaction 107 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CHCCH + H <=> H + c-CHCCH # Reaction 108 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 7.36e+26, b: -3.76, Ea: 2.093e+04} + - {P: 0.01 atm, A: 1.47e+26, b: -3.92, Ea: 3253.0} + - {P: 0.03 atm, A: 1.47e+27, b: -4.2, Ea: 4024.0} + - {P: 0.03 atm, A: 1.46e+26, b: -3.58, Ea: 1.94e+04} + - {P: 0.1 atm, A: 3.45e+32, b: -5.23, Ea: 2.862e+04} + - {P: 0.1 atm, A: 6.93e+27, b: -4.37, Ea: 5005.0} + - {P: 0.3 atm, A: 6.86e+48, b: -9.45, Ea: 5.217e+04} + - {P: 0.3 atm, A: 7.2e+27, b: -4.34, Ea: 5866.0} + - {P: 1.0 atm, A: 8.71e+123, b: -29.01, Ea: 1.536e+05} + - {P: 1.0 atm, A: 2.14e+27, b: -4.14, Ea: 6731.0} + - {P: 3.0 atm, A: 1.44e+34, b: -6.13, Ea: 1.221e+04} + - {P: 3.0 atm, A: 8.62e+17, b: -1.52, Ea: 2679.0} + - {P: 10.0 atm, A: 2.03e+37, b: -6.99, Ea: 1.657e+04} + - {P: 10.0 atm, A: 8.51e+19, b: -2.04, Ea: 4869.0} + - {P: 30.0 atm, A: 4.37e+34, b: -6.13, Ea: 1.703e+04} + - {P: 30.0 atm, A: 1.2e+18, b: -1.53, Ea: 4783.0} + - {P: 100.0 atm, A: 5.58e+31, b: -5.21, Ea: 1.764e+04} + - {P: 100.0 atm, A: 7.81e+16, b: -1.26, Ea: 5011.0} +- equation: CH2CC + H <=> H + c-CHCCH # Reaction 109 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.17e+23, b: -3.23, Ea: 2385.0} + - {P: 0.01 atm, A: 2.41e+12, b: 0.26, Ea: 9107.0} + - {P: 0.03 atm, A: 1.83e+24, b: -3.42, Ea: 2841.0} + - {P: 0.03 atm, A: 3.55e+12, b: 0.21, Ea: 8850.0} + - {P: 0.1 atm, A: 1.43e+16, b: -0.72, Ea: 1.412e+04} + - {P: 0.1 atm, A: 6.73e+24, b: -3.56, Ea: 3611.0} + - {P: 0.3 atm, A: 5.42e+24, b: -3.5, Ea: 4328.0} + - {P: 0.3 atm, A: 3.32e+26, b: -3.39, Ea: 2.948e+04} + - {P: 1.0 atm, A: 1.34e+24, b: -3.28, Ea: 5104.0} + - {P: 1.0 atm, A: 7.64e+37, b: -6.27, Ea: 4.894e+04} + - {P: 3.0 atm, A: 2.25e+26, b: -3.89, Ea: 7605.0} + - {P: 3.0 atm, A: 1.95e-04, b: 4.53, Ea: -8317.0} + - {P: 10.0 atm, A: 5.42e+29, b: -4.85, Ea: 1.133e+04} + - {P: 10.0 atm, A: 1.38e+08, b: 1.27, Ea: -1152.0} + - {P: 30.0 atm, A: 5.04e+33, b: -5.95, Ea: 1.607e+04} + - {P: 30.0 atm, A: 1.07e+12, b: 0.23, Ea: 2073.0} + - {P: 100.0 atm, A: 1.11e+34, b: -5.96, Ea: 1.925e+04} + - {P: 100.0 atm, A: 6.78e+10, b: 0.58, Ea: 2743.0} +- equation: CH2CC + H <=> CHCCH + H # Reaction 110 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.93e-22, b: 9.64, Ea: -1.724e+04} + - {P: 0.01 atm, A: 1.82e+14, b: 0.07, Ea: 1462.0} + - {P: 0.03 atm, A: 3.81e-08, b: 5.85, Ea: -8176.0} + - {P: 0.03 atm, A: 5.47e+14, b: -0.07, Ea: 1805.0} + - {P: 0.1 atm, A: 8.47e+18, b: -1.36, Ea: 4261.0} + - {P: 0.1 atm, A: 3.12e+10, b: 1.09, Ea: 212.0} + - {P: 0.3 atm, A: 5.78e+20, b: -1.87, Ea: 5601.0} + - {P: 0.3 atm, A: 5.14e+10, b: 1.05, Ea: 841.5} + - {P: 1.0 atm, A: 1.53e+24, b: -2.86, Ea: 8239.0} + - {P: 1.0 atm, A: 2.14e+12, b: 0.62, Ea: 2224.0} + - {P: 3.0 atm, A: 1.53e+25, b: -3.07, Ea: 9906.0} + - {P: 3.0 atm, A: 2.0e+11, b: 0.91, Ea: 2347.0} + - {P: 10.0 atm, A: 5.15e+28, b: -4.04, Ea: 1.359e+04} + - {P: 10.0 atm, A: 1.26e+13, b: 0.44, Ea: 4156.0} + - {P: 30.0 atm, A: 6.15e+29, b: -4.26, Ea: 1.609e+04} + - {P: 30.0 atm, A: 1.28e+13, b: 0.45, Ea: 5074.0} + - {P: 100.0 atm, A: 1.08e+29, b: -3.95, Ea: 1.789e+04} + - {P: 100.0 atm, A: 1.4e+12, b: 0.7, Ea: 5533.0} +- equation: CH2CCH2 + H <=> CH2CHCH2 # Reaction 111 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: 2.2104e+61, b: -15.25, Ea: 2.0076e+04} + - {P: 0.00132 atm, A: 2.8007e+38, b: -8.67, Ea: 8035.0} + - {P: 0.0395 atm, A: 1.2407e+52, b: -12.02, Ea: 1.7839e+04} + - {P: 0.0395 atm, A: 6.9265e+36, b: -8.19, Ea: 7462.0} + - {P: 1.0 atm, A: 4.6738e+51, b: -11.45, Ea: 2.134e+04} + - {P: 1.0 atm, A: 3.3187e+30, b: -5.78, Ea: 6913.0} + - {P: 10.0 atm, A: 3.7463e+48, b: -10.27, Ea: 2.2511e+04} + - {P: 10.0 atm, A: 2.2887e+26, b: -4.32, Ea: 6163.0} + - {P: 100.0 atm, A: 4.2342e+43, b: -8.61, Ea: 2.2522e+04} + - {P: 100.0 atm, A: 4.3847e+21, b: -2.71, Ea: 5187.0} +- equation: CH2CCH2 + H <=> CH3CCH + H # Reaction 112 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: 8.4924e+10, b: 0.89, Ea: 2503.0} + - {P: 0.0395 atm, A: 1.4756e+13, b: 0.26, Ea: 4103.0} + - {P: 1.0 atm, A: 2.4755e+15, b: -0.09, Ea: 6436.0} + - {P: 10.0 atm, A: 2.3526e+25, b: -3.23, Ea: 1.3165e+04} + - {P: 10.0 atm, A: 1.7406e+07, b: 1.98, Ea: 4521.0} + - {P: 100.0 atm, A: 1.0239e+24, b: -2.67, Ea: 1.5552e+04} + - {P: 100.0 atm, A: 4.6317e+04, b: 2.62, Ea: 4466.0} +- equation: CH2CCH2 + H <=> C2H2 + CH3 # Reaction 113 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: 1.2347e+08, b: 1.53, Ea: 4737.0} + - {P: 0.0395 atm, A: 2.7224e+09, b: 1.2, Ea: 6834.0} + - {P: 1.0 atm, A: 1.2648e+20, b: -1.83, Ea: 1.5003e+04} + - {P: 1.0 atm, A: 1.2287e+04, b: 2.68, Ea: 6335.0} + - {P: 10.0 atm, A: 1.6804e+16, b: -0.6, Ea: 1.4754e+04} + - {P: 10.0 atm, A: 3.3066e+08, b: 1.14, Ea: 8886.0} + - {P: 100.0 atm, A: 1.3732e+17, b: -0.79, Ea: 1.7603e+04} + - {P: 100.0 atm, A: 1.2769e+06, b: 1.71, Ea: 9774.0} +- equation: CH2CCH2 + H <=> CH3CCH2 # Reaction 114 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: 6.4446e+102, b: -27.51, Ea: 5.1768e+04} + - {P: 0.00132 atm, A: 1.0962e+54, b: -14.29, Ea: 1.0809e+04} + - {P: 0.0395 atm, A: 1.5539e+53, b: -13.1, Ea: 1.4472e+04} + - {P: 0.0395 atm, A: 9.8777e+44, b: -11.21, Ea: 8212.0} + - {P: 1.0 atm, A: 1.8972e+53, b: -12.59, Ea: 1.6726e+04} + - {P: 1.0 atm, A: 2.8067e+40, b: -9.42, Ea: 7850.0} + - {P: 10.0 atm, A: 7.9504e+51, b: -11.82, Ea: 1.8286e+04} + - {P: 10.0 atm, A: 2.5959e+35, b: -7.57, Ea: 7147.0} + - {P: 100.0 atm, A: 4.2101e+52, b: -11.64, Ea: 2.2262e+04} + - {P: 100.0 atm, A: 9.8777e+29, b: -5.53, Ea: 6581.0} +- equation: CH3CCH + H <=> CH3CCH2 # Reaction 115 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: -1.3552e+53, b: -13.27, Ea: 9784.0} + - {P: 0.00132 atm, A: 3.933e+52, b: -13.09, Ea: 9655.0} + - {P: 0.0395 atm, A: 3.1741e+52, b: -12.69, Ea: 1.4226e+04} + - {P: 0.0395 atm, A: 2.5899e+45, b: -11.23, Ea: 8046.0} + - {P: 1.0 atm, A: 2.8669e+53, b: -12.51, Ea: 1.6853e+04} + - {P: 1.0 atm, A: 6.9265e+39, b: -11.91, Ea: 7458.0} + - {P: 10.0 atm, A: 9.5163e+51, b: -11.74, Ea: 1.8331e+04} + - {P: 10.0 atm, A: 6.806e+34, b: -7.29, Ea: 6722.0} + - {P: 100.0 atm, A: 4.5112e+52, b: -11.58, Ea: 2.2207e+04} + - {P: 100.0 atm, A: 5.6496e+29, b: -5.39, Ea: 6150.0} +- equation: CH3CCH + H <=> CH3CHCH # Reaction 116 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: -1.7105e+39, b: -10.47, Ea: 7722.0} + - {P: 0.00132 atm, A: 1.4877e+38, b: -10.11, Ea: 7458.0} + - {P: 0.0395 atm, A: -8.6731e+49, b: -12.85, Ea: 1.0852e+04} + - {P: 0.0395 atm, A: 7.7094e+48, b: -12.5, Ea: 1.0592e+04} + - {P: 1.0 atm, A: 1.3672e+51, b: -12.55, Ea: 1.5428e+04} + - {P: 1.0 atm, A: 5.752e+39, b: -9.51, Ea: 8772.0} + - {P: 10.0 atm, A: 3.8788e+50, b: -11.9, Ea: 1.6915e+04} + - {P: 10.0 atm, A: 2.1683e+49, b: -11.1, Ea: 1.8746e+04} + - {P: 100.0 atm, A: 3.4391e+34, b: -7.36, Ea: 8558.0} +- equation: CH3CCH + H <=> C2H2 + CH3 # Reaction 117 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: 2.4453e+10, b: 1.04, Ea: 3980.0} + - {P: 0.0395 atm, A: 3.8909e+10, b: 0.989, Ea: 4114.0} + - {P: 1.0 atm, A: 3.4572e+12, b: 0.442, Ea: 5463.0} + - {P: 10.0 atm, A: 1.7226e+14, b: -0.01, Ea: 7134.0} + - {P: 100.0 atm, A: -7.4083e+30, b: -5.54, Ea: 1.2108e+04} + - {P: 100.0 atm, A: 1.9033e+15, b: -0.29, Ea: 8306.0} +- equation: C2H2 + CH3 <=> CH3CHCH # Reaction 118 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: -4.963e+126, b: -37.53, Ea: 4.2751e+04} + - {P: 0.00132 atm, A: 1.7768e+41, b: -10.4, Ea: 1.3647e+04} + - {P: 0.0395 atm, A: -6.806e+48, b: -12.27, Ea: 1.6642e+04} + - {P: 0.0395 atm, A: 1.5238e+44, b: -10.73, Ea: 1.5256e+04} + - {P: 1.0 atm, A: 1.1926e+44, b: -10.19, Ea: 1.8728e+04} + - {P: 1.0 atm, A: 8.4924e+35, b: -8.43, Ea: 1.2356e+04} + - {P: 10.0 atm, A: 6.017e+43, b: -9.74, Ea: 2.0561e+04} + - {P: 10.0 atm, A: 3.0356e+32, b: -7.01, Ea: 1.2357e+04} + - {P: 100.0 atm, A: 1.4154e+42, b: -8.91, Ea: 2.2235e+04} + - {P: 100.0 atm, A: 1.6949e+27, b: -5.07, Ea: 1.169e+04} +- equation: C2H2 + C2H3 <=> CH2CHCHCH # Reaction 119 + rate-constant: {A: 1.01e+51, b: -12.778, Ea: 1.5608e+04} +- equation: C2H2 + C2H3 <=> CH2CHCCH + H # Reaction 120 + rate-constant: {A: 1.54e+16, b: -1.069, Ea: 9566.0} +- equation: CH2CHCHCH <=> CH2CHCCH + H # Reaction 121 + rate-constant: {A: 1.12e+47, b: -10.997, Ea: 4.8397e+04} +- equation: CH2CHCCH2 <=> CH2CHCCH + H # Reaction 122 + rate-constant: {A: 3.15e+58, b: -13.954, Ea: 6.4898e+04} +- equation: C2H2 + C2H3 <=> c-CH2CHCHCH # Reaction 123 + rate-constant: {A: 1.49e+50, b: -12.79, Ea: 1.5618e+04} +- equation: c-CH2CHCHCH <=> CH2CHCCH + H # Reaction 124 + rate-constant: {A: 2.26e+40, b: -9.0, Ea: 4.9484e+04} +- equation: CH2CHCCH2 <=> c-CH2CHCHCH # Reaction 125 + rate-constant: {A: 3.72e+50, b: -12.58, Ea: 4.0676e+04} +- equation: CH2CCH2 + CH3 <=> CH2CCH + CH4 # Reaction 126 + rate-constant: {A: 1.3e+12, b: 0.0, Ea: 7700.0} +- equation: CH3 + CH3CCH <=> CH2CCH + CH4 # Reaction 127 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 7700.0} +- equation: C2H + CH2CCH2 <=> C2H2 + CH2CCH # Reaction 128 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + CH3CCH <=> C2H2 + CH2CCH # Reaction 129 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + CHCCCH <=> H + H2CCCCCH # Reaction 130 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 4326.0} +- equation: CH + CHCCCH <=> C5H2 + H # Reaction 131 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH2(S) + CHCCCH <=> H + H2CCCCCH # Reaction 132 + rate-constant: {A: 2.54e+16, b: -0.9, Ea: 0.0} +- equation: CH2(S) + CHCCCH <=> H + HCCCHCCH # Reaction 133 + rate-constant: {A: 2.54e+16, b: -0.9, Ea: 0.0} +- equation: C4H + H2 <=> CHCCCH + H # Reaction 134 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5000.0} +- equation: C2H + CHCCCH <=> C6H2 + H # Reaction 135 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + CH2C (+M) <=> CH2CHCCH (+M) # Reaction 136 + type: falloff + low-P-rate-constant: {A: 3.5e+08, b: 2.055, Ea: -2400.0} + high-P-rate-constant: {A: 3.5e+05, b: 2.055, Ea: -2400.0} + Troe: {A: 0.98, T3: 56.0, T1: 580.0, T2: 4164.0} + efficiencies: {C2H2: 3.0, C2H4: 3.0, C2H6: 3.0, CH4: 2.0, H2: 2.0} +- equation: CH2C <=> C2H2 # Reaction 137 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 0.0} +- equation: C2H4 + CH2C <=> CH2CHCHCH2 # Reaction 138 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2C + H <=> C2H2 + H # Reaction 139 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C2H4 <=> CH2C + H2 # Reaction 140 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.003 atm, A: 6.494e+45, b: -9.908, Ea: 1.0692e+05} + - {P: 0.01 atm, A: 3.227e+45, b: -9.67, Ea: 1.0747e+05} + - {P: 0.03 atm, A: 9.677e+44, b: -9.384, Ea: 1.0791e+05} + - {P: 0.1 atm, A: 1.218e+44, b: -8.982, Ea: 1.0829e+05} + - {P: 0.3 atm, A: 6.277e+42, b: -8.488, Ea: 1.0842e+05} + - {P: 1.0 atm, A: 8.299e+40, b: -7.822, Ea: 1.083e+05} + - {P: 3.0 atm, A: 3.903e+38, b: -7.051, Ea: 1.0778e+05} + - {P: 10.0 atm, A: 3.237e+35, b: -6.07, Ea: 1.068e+05} + - {P: 30.0 atm, A: 1.622e+32, b: -5.051, Ea: 1.0551e+05} + - {P: 100.0 atm, A: 2.112e+28, b: -3.873, Ea: 1.0379e+05} +- equation: C2H3 + H <=> C2H4 # Reaction 141 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.003 atm, A: 2.1538e+25, b: -5.453, Ea: 1.5568e+04} + - {P: 0.01 atm, A: 1.363e+27, b: -5.778, Ea: 1.1335e+04} + - {P: 0.03 atm, A: 5.9092e+29, b: -6.328, Ea: 8440.0} + - {P: 0.1 atm, A: 1.5057e+33, b: -7.037, Ea: 6990.0} + - {P: 0.3 atm, A: 3.7897e+35, b: -7.466, Ea: 6833.0} + - {P: 1.0 atm, A: 1.0083e+37, b: -7.605, Ea: 7273.0} + - {P: 3.0 atm, A: 1.5985e+37, b: -7.441, Ea: 7775.0} + - {P: 10.0 atm, A: 1.8256e+36, b: -6.961, Ea: 8066.0} + - {P: 30.0 atm, A: 2.2062e+34, b: -6.25, Ea: 7882.0} + - {P: 100.0 atm, A: 2.0316e+31, b: -5.235, Ea: 7124.0} +- equation: C2H3 + C2H4 <=> CH2CHCHCH2 + H # Reaction 142 + rate-constant: {A: 4.75e+05, b: 2.0, Ea: 2841.0} +- equation: CH2CHCHCH2 + H <=> CH2CHCHCH + H2 # Reaction 143 + rate-constant: {A: 3.0e+07, b: 2.0, Ea: 1.3e+04} +- equation: CH2CHCHCH2 + H <=> CH2CHCCH2 + H2 # Reaction 144 + rate-constant: {A: 3.0e+07, b: 2.0, Ea: 6000.0} +- equation: CH2CHCHCH + H <=> CH2CHCCH2 + H # Reaction 145 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH2CHCCH2 + H <=> CH2CCH + CH3 # Reaction 146 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH2CHCCH2 + H <=> C2H2 + C2H4 # Reaction 147 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CCCH2 + H <=> CH2CHCCH2 + H # Reaction 148 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 C2H3 <=> CH2CHCHCH2 # Reaction 149 + rate-constant: {A: 1.5e+42, b: -8.84, Ea: 1.2483e+04} +- equation: CH2CHCHCH2 <=> CH2CHCCH2 + H # Reaction 150 + rate-constant: {A: 5.7e+36, b: -6.27, Ea: 1.123532e+05} +- equation: CH2CHCHCH2 + H <=> CH3 + CH3CCH # Reaction 151 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 7000.0} +- equation: CH2CHCHCH2 + H <=> CH2CCH2 + CH3 # Reaction 152 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 7000.0} +- equation: CH2CHCHCH2 + CH3 <=> CH2CHCHCH + CH4 # Reaction 153 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 2.28e+04} +- equation: CH2CHCHCH2 + CH3 <=> CH2CHCCH2 + CH4 # Reaction 154 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.98e+04} +- equation: C2H3 + CH2CHCHCH2 <=> C2H4 + CH2CHCHCH # Reaction 155 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.28e+04} +- equation: C2H3 + CH2CHCHCH2 <=> C2H4 + CH2CHCCH2 # Reaction 156 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 1.98e+04} +- equation: CH2CCH + CH2CHCHCH2 <=> CH2CCH2 + CH2CHCHCH # Reaction 157 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2.25e+04} +- equation: CH2CHCH2 + CH2CHCHCH2 <=> CH2CHCHCH + CH3CHCH2 # Reaction 158 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2.25e+04} +- equation: CH2CHCH2 + CH2CHCHCH2 <=> CH2CHCCH2 + CH3CHCH2 # Reaction 159 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.95e+04} +- equation: CH2CHCHCH2 <=> CH2CHCHCH + H # Reaction 160 + rate-constant: {A: 5.3e+44, b: -8.62, Ea: 1.236082e+05} +- equation: CH2CCH + CH2CHCHCH2 <=> CH2CCH2 + CH2CHCCH2 # Reaction 161 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.95e+04} +- equation: CH2CCH + CH3 (+M) <=> CH2CCHCH3 (+M) # Reaction 162 + type: falloff + low-P-rate-constant: {A: 1.5e+15, b: 0.0, Ea: 0.0} + high-P-rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} + Troe: {A: 0.175, T3: 1340.6, T1: 6.0e+04, T2: 9769.8} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, H2: 2.0} +- equation: CH2CCHCH3 + H <=> CH2CHCHCH2 + H # Reaction 163 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} +- equation: CH2CCHCH3 + CH3 <=> CH2CHCCH2 + CH4 # Reaction 164 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 1.85e+04} +- equation: CH2CCHCH3 <=> CH2CHCHCH2 # Reaction 165 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 6.50001e+04} +- equation: CH2CCHCH3 <=> CH2CHCCH2 + H # Reaction 166 + rate-constant: {A: 4.2e+15, b: 0.0, Ea: 9.26001e+04} +- equation: CH2CCHCH3 + H <=> CH2CHCCH2 + H2 # Reaction 167 + rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2490.0} +- equation: CH2CCHCH3 + H <=> CH2CCH2 + CH3 # Reaction 168 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} +- equation: CH2CCHCH3 + H <=> CH3 + CH3CCH # Reaction 169 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} +- equation: CH3CCCH3 + H <=> CH3 + CH3CCH # Reaction 170 + rate-constant: {A: 2.6e+05, b: 2.5, Ea: 1000.0} +- equation: CH3CCCH3 <=> CH2CHCHCH2 # Reaction 171 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 6.50001e+04} +- equation: CH3CCCH3 <=> CH2CCHCH3 # Reaction 172 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 6.70001e+04} +- equation: CH3CCCH3 + H <=> CH2CCHCH3 + H # Reaction 173 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} +- equation: C6H5 + H <=> C6H4 + H2 # Reaction 174 + rate-constant: {A: 2.0e+07, b: 2.0, Ea: 1000.0} +- equation: C6H5 (+M) <=> C6H4 + H (+M) # Reaction 175 + type: falloff + low-P-rate-constant: {A: 4.3e+15, b: 0.62, Ea: 7.7294e+04} + high-P-rate-constant: {A: 4.3e+12, b: 0.62, Ea: 7.7294e+04} + Troe: {A: 0.902, T3: 696.0, T1: 358.0, T2: 3856.0} + efficiencies: {H2: 2.0} +- equation: C2H4 + CH2(S) <=> CH2CHCH2 + H # Reaction 176 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 8.21e+19, b: -2.07, Ea: 1145.0} + - {P: 0.01 atm, A: 1.078e+07, b: 1.62, Ea: -3175.0} + - {P: 0.1 atm, A: 2.27e+21, b: -2.44, Ea: 2648.0} + - {P: 0.1 atm, A: 1.37e+05, b: 2.15, Ea: -3799.0} + - {P: 1.0 atm, A: 4.44e+35, b: -6.55, Ea: 1.3894e+04} + - {P: 1.0 atm, A: 3.9e+14, b: -0.42, Ea: 1238.0} + - {P: 10.0 atm, A: 1.18e+28, b: -4.09, Ea: 1.4013e+04} + - {P: 10.0 atm, A: 2.45e+10, b: 0.67, Ea: 751.0} + - {P: 100.0 atm, A: 6.51e+26, b: -3.58, Ea: 1.8927e+04} + - {P: 100.0 atm, A: 181.0, b: 2.97, Ea: -746.0} +- equation: C2H4 + CH2(S) <=> c-CH2CH2CH2 # Reaction 177 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.45e+51, b: -13.12, Ea: 1.4153e+04} + - {P: 0.01 atm, A: 6.16e+40, b: -10.5, Ea: 5428.0} + - {P: 0.1 atm, A: 3.38e+54, b: -13.55, Ea: 1.6473e+04} + - {P: 0.1 atm, A: 6.93e+41, b: -10.3, Ea: 6189.0} + - {P: 1.0 atm, A: 1.35e+54, b: -12.97, Ea: 1.8862e+04} + - {P: 1.0 atm, A: 1.81e+37, b: -8.55, Ea: 5521.0} + - {P: 10.0 atm, A: 2.73e+47, b: -10.78, Ea: 1.4232e+04} + - {P: 10.0 atm, A: 4.26e+37, b: -8.32, Ea: 4770.0} + - {P: 100.0 atm, A: 2.71e+50, b: -11.22, Ea: 1.672e+04} + - {P: 100.0 atm, A: 4.68e+35, b: -7.37, Ea: 4689.0} +- equation: C2H4 + CH2(S) <=> CH3CHCH2 # Reaction 178 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.82e+57, b: -14.34, Ea: 1.7091e+04} + - {P: 0.01 atm, A: 1.15e+45, b: -11.13, Ea: 6145.0} + - {P: 0.1 atm, A: 3.84e+59, b: -14.36, Ea: 1.8427e+04} + - {P: 0.1 atm, A: 1.83e+45, b: -10.68, Ea: 6639.0} + - {P: 1.0 atm, A: 2.13e+58, b: -13.55, Ea: 2.0355e+04} + - {P: 1.0 atm, A: 1.3e+40, b: -8.77, Ea: 5864.0} + - {P: 10.0 atm, A: 8.48e+52, b: -11.63, Ea: 2.0677e+04} + - {P: 10.0 atm, A: 2.27e+32, b: -6.14, Ea: 4318.0} + - {P: 100.0 atm, A: 6.08e+47, b: -9.85, Ea: 2.2055e+04} + - {P: 100.0 atm, A: 1.28e+24, b: -3.49, Ea: 2530.0} +- equation: C2H4 + CH2(S) <=> C2H3 + CH3 # Reaction 179 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.77e+19, b: -1.95, Ea: 6787.0} + - {P: 0.01 atm, A: 4.3e+12, b: 0.19, Ea: -110.0} + - {P: 0.1 atm, A: 1.68e+19, b: -1.8, Ea: 4310.0} + - {P: 0.1 atm, A: 2.26e+11, b: 0.54, Ea: 48.0} + - {P: 1.0 atm, A: 4.16e+24, b: -3.19, Ea: 9759.0} + - {P: 1.0 atm, A: 4.92e+09, b: 1.02, Ea: 600.0} + - {P: 10.0 atm, A: 7.89e+24, b: -3.08, Ea: 1.3894e+04} + - {P: 10.0 atm, A: 1.47e+08, b: 1.33, Ea: 1228.0} + - {P: 100.0 atm, A: 7.36e+29, b: -4.28, Ea: 2.3849e+04} + - {P: 100.0 atm, A: 8.11e+10, b: 0.55, Ea: 5507.0} +- equation: C2H3 + CH3 <=> CH3CHCH2 # Reaction 180 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.93e+61, b: -14.91, Ea: 1.9559e+04} + - {P: 0.01 atm, A: 3.78e+46, b: -11.15, Ea: 7332.0} + - {P: 0.1 atm, A: 7.49e+58, b: -13.81, Ea: 2.0442e+04} + - {P: 0.1 atm, A: 2.86e+40, b: -8.97, Ea: 6234.0} + - {P: 1.0 atm, A: 9.74e+55, b: -12.62, Ea: 2.193e+04} + - {P: 1.0 atm, A: 7.24e+33, b: -6.71, Ea: 4848.0} + - {P: 10.0 atm, A: 7.7e+50, b: -10.88, Ea: 2.2198e+04} + - {P: 10.0 atm, A: 2.28e+27, b: -4.53, Ea: 3329.0} + - {P: 100.0 atm, A: 2.07e+48, b: -9.9, Ea: 2.4315e+04} + - {P: 100.0 atm, A: 5.4e+23, b: -3.31, Ea: 2522.0} +- equation: C2H3 + CH3 <=> CH2CHCH2 + H # Reaction 181 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.12e+29, b: -4.95, Ea: 7996.0} + - {P: 0.01 atm, A: 5.73e+15, b: -0.77, Ea: 1196.0} + - {P: 0.1 atm, A: 4.86e+30, b: -5.03, Ea: 1.1287e+04} + - {P: 0.1 atm, A: 2.06e+13, b: -0.07, Ea: 1429.0} + - {P: 1.0 atm, A: 5.3e+29, b: -4.57, Ea: 1.4443e+04} + - {P: 1.0 atm, A: 4.48e+10, b: 0.6, Ea: 1422.0} + - {P: 10.0 atm, A: 1.32e+30, b: -4.54, Ea: 1.9255e+04} + - {P: 10.0 atm, A: 4.1e+06, b: 1.71, Ea: 1057.0} + - {P: 100.0 atm, A: 5.16e+28, b: -4.03, Ea: 2.3821e+04} + - {P: 100.0 atm, A: 0.137, b: 3.91, Ea: -354.0} +- equation: CH3CHCH + H <=> CH3CHCH2 # Reaction 182 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.63e+57, b: -14.37, Ea: 1.6568e+04} + - {P: 0.01 atm, A: 4.51e+45, b: -11.46, Ea: 6416.0} + - {P: 0.1 atm, A: 2.2e+62, b: -15.25, Ea: 1.9327e+04} + - {P: 0.1 atm, A: 2.97e+48, b: -11.72, Ea: 7674.0} + - {P: 1.0 atm, A: 4.64e+60, b: -14.23, Ea: 2.0781e+04} + - {P: 1.0 atm, A: 3.06e+42, b: -9.47, Ea: 6817.0} + - {P: 10.0 atm, A: 9.54e+56, b: -12.72, Ea: 2.2415e+04} + - {P: 10.0 atm, A: 3.28e+34, b: -6.72, Ea: 5190.0} + - {P: 100.0 atm, A: 5.46e+49, b: -10.31, Ea: 2.1925e+04} + - {P: 100.0 atm, A: 4.65e+26, b: -4.09, Ea: 3350.0} +- equation: CH3CHCH + H <=> CH3CHCH2 # Reaction 183 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.82e+56, b: -14.28, Ea: 1.6407e+04} + - {P: 0.01 atm, A: 1.95e+45, b: -11.4, Ea: 6309.0} + - {P: 0.1 atm, A: 1.24e+62, b: -15.22, Ea: 1.9112e+04} + - {P: 0.1 atm, A: 2.65e+48, b: -11.75, Ea: 7584.0} + - {P: 1.0 atm, A: 3.77e+60, b: -14.24, Ea: 2.0603e+04} + - {P: 1.0 atm, A: 4.28e+42, b: -9.54, Ea: 6789.0} + - {P: 10.0 atm, A: 9.1e+56, b: -12.74, Ea: 2.2284e+04} + - {P: 10.0 atm, A: 4.44e+34, b: -6.79, Ea: 5170.0} + - {P: 100.0 atm, A: 6.39e+49, b: -10.35, Ea: 2.1902e+04} + - {P: 100.0 atm, A: 5.11e+26, b: -4.13, Ea: 3313.0} +- equation: CH3CHCH + H <=> CH2CHCH2 + H # Reaction 184 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.78e+16, b: -0.82, Ea: 770.0} + - {P: 0.01 atm, A: 6.61, b: 3.43, Ea: -5164.0} + - {P: 0.1 atm, A: 4.44e+21, b: -2.38, Ea: 3522.0} + - {P: 0.1 atm, A: 1.55e+12, b: 0.41, Ea: -461.0} + - {P: 1.0 atm, A: 1.09e+30, b: -4.72, Ea: 1.0344e+04} + - {P: 1.0 atm, A: 1.94e+13, b: 0.14, Ea: 1059.0} + - {P: 10.0 atm, A: 8.4e+28, b: -4.17, Ea: 1.3785e+04} + - {P: 10.0 atm, A: 2.32e+10, b: 0.91, Ea: 988.0} + - {P: 100.0 atm, A: 9.48e+28, b: -4.02, Ea: 1.8931e+04} + - {P: 100.0 atm, A: 1.54e+06, b: 2.06, Ea: 546.0} +- equation: CH3CHCH + H <=> CH2CHCH2 + H # Reaction 185 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.47e+16, b: -0.84, Ea: 711.0} + - {P: 0.01 atm, A: 453.0, b: 2.94, Ea: -4342.0} + - {P: 0.1 atm, A: 1.47e+21, b: -2.26, Ea: 3180.0} + - {P: 0.1 atm, A: 3.31e+11, b: 0.59, Ea: -749.0} + - {P: 1.0 atm, A: 1.75e+30, b: -4.82, Ea: 1.0284e+04} + - {P: 1.0 atm, A: 1.59e+13, b: 0.16, Ea: 963.0} + - {P: 10.0 atm, A: 7.23e+28, b: -4.17, Ea: 1.3614e+04} + - {P: 10.0 atm, A: 1.24e+10, b: 0.98, Ea: 842.0} + - {P: 100.0 atm, A: 3.74e+28, b: -3.92, Ea: 1.8561e+04} + - {P: 100.0 atm, A: 1.36e+06, b: 2.06, Ea: 447.0} +- equation: CH3CHCH + H <=> C2H3 + CH3 # Reaction 186 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.22e+16, b: -0.72, Ea: 4920.0} + - {P: 0.01 atm, A: 9.48e+13, b: -0.11, Ea: 599.0} + - {P: 0.1 atm, A: 6.97e+15, b: -0.47, Ea: 3543.0} + - {P: 0.1 atm, A: 2.68e+14, b: -0.34, Ea: 1032.0} + - {P: 1.0 atm, A: 4.01e+22, b: -2.39, Ea: 8462.0} + - {P: 1.0 atm, A: 1.58e+10, b: 1.06, Ea: 1014.0} + - {P: 10.0 atm, A: 3.39e+25, b: -3.07, Ea: 1.3482e+04} + - {P: 10.0 atm, A: 1.15e+09, b: 1.29, Ea: 1566.0} + - {P: 100.0 atm, A: 5.8e+26, b: -3.29, Ea: 1.8849e+04} + - {P: 100.0 atm, A: 453.0, b: 3.2, Ea: 662.0} +- equation: CH3CHCH + H <=> C2H3 + CH3 # Reaction 187 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.43e+16, b: -0.59, Ea: 4573.0} + - {P: 0.01 atm, A: 4.31e+13, b: -0.01, Ea: 435.0} + - {P: 0.1 atm, A: 1.76e+15, b: -0.314, Ea: 3087.0} + - {P: 0.1 atm, A: 9.21e+13, b: -0.22, Ea: 782.0} + - {P: 1.0 atm, A: 2.09e+22, b: -2.34, Ea: 8157.0} + - {P: 1.0 atm, A: 9.24e+09, b: 1.12, Ea: 844.0} + - {P: 10.0 atm, A: 1.76e+25, b: -3.01, Ea: 1.3177e+04} + - {P: 10.0 atm, A: 4.4e+08, b: 1.41, Ea: 1351.0} + - {P: 100.0 atm, A: 9.72e+30, b: -4.44, Ea: 2.2834e+04} + - {P: 100.0 atm, A: 6.46e+12, b: 0.22, Ea: 5469.0} +- equation: CH3CHCH2 <=> C2H2 + CH4 # Reaction 188 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 7.0e+04} +- equation: CH3CHCH2 <=> CH2CCH2 + H2 # Reaction 189 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 8.0e+04} +- equation: c-CH2CH2CH2 <=> CH3CHCH2 # Reaction 190 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.6e+66, b: -15.84, Ea: 8.7387e+04} + - {P: 0.01 atm, A: 2.91e+43, b: -9.67, Ea: 7.147e+04} + - {P: 0.1 atm, A: 4.17e+67, b: -15.76, Ea: 9.0989e+04} + - {P: 0.1 atm, A: 3.92e+41, b: -8.87, Ea: 7.1601e+04} + - {P: 1.0 atm, A: 2.15e+68, b: -15.6, Ea: 9.5345e+04} + - {P: 1.0 atm, A: 8.93e+40, b: -8.32, Ea: 7.342e+04} + - {P: 10.0 atm, A: 7.33e+69, b: -15.66, Ea: 1.0156e+05} + - {P: 10.0 atm, A: 6.76e+41, b: -8.29, Ea: 7.5727e+04} + - {P: 100.0 atm, A: 8.35e+64, b: -13.97, Ea: 1.0266e+05} + - {P: 100.0 atm, A: 2.47e+34, b: -5.92, Ea: 7.3409e+04} +- equation: c-CH2CH2CH2 <=> CH2CHCH2 + H # Reaction 191 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.33e+63, b: -14.55, Ea: 1.0332e+05} + - {P: 0.01 atm, A: 1.13e+40, b: -8.37, Ea: 8.5836e+04} + - {P: 0.1 atm, A: 7.03e+63, b: -14.37, Ea: 1.0716e+05} + - {P: 0.1 atm, A: 1.06e+41, b: -8.33, Ea: 8.8499e+04} + - {P: 1.0 atm, A: 5.07e+64, b: -14.29, Ea: 1.1234e+05} + - {P: 1.0 atm, A: 8.23e+43, b: -8.88, Ea: 9.2907e+04} + - {P: 10.0 atm, A: 4.92e+61, b: -13.15, Ea: 1.1487e+05} + - {P: 10.0 atm, A: 1.27e+39, b: -7.33, Ea: 9.3401e+04} + - {P: 100.0 atm, A: 4.82e+57, b: -11.73, Ea: 1.1825e+05} + - {P: 100.0 atm, A: 1.45e+28, b: -4.02, Ea: 9.0995e+04} +- equation: c-CH2CH2CH2 <=> C2H3 + CH3 # Reaction 192 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 8.32e+64, b: -15.14, Ea: 1.113e+05} + - {P: 0.01 atm, A: 1.51e+49, b: -11.04, Ea: 9.9748e+04} + - {P: 0.1 atm, A: 8.3e+64, b: -14.72, Ea: 1.137e+05} + - {P: 0.1 atm, A: 1.05e+45, b: -9.46, Ea: 9.9275e+04} + - {P: 1.0 atm, A: 1.0e+70, b: -15.72, Ea: 1.2194e+05} + - {P: 1.0 atm, A: 3.39e+50, b: -10.63, Ea: 1.0422e+05} + - {P: 10.0 atm, A: 1.66e+67, b: -14.59, Ea: 1.2438e+05} + - {P: 10.0 atm, A: 1.76e+47, b: -9.43, Ea: 1.0493e+05} + - {P: 100.0 atm, A: 7.87e+62, b: -13.05, Ea: 1.268e+05} + - {P: 100.0 atm, A: 1.88e+39, b: -6.94, Ea: 1.0398e+05} +- equation: CH3CHCH2 + H <=> C2H4 + CH3 # Reaction 193 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: 1.5405e+09, b: 1.355, Ea: 2542.0} + - {P: 0.0395 atm, A: 7.8853e+10, b: 0.87, Ea: 3599.6} + - {P: 1.0 atm, A: 2.6719e+12, b: 0.474, Ea: 5431.1} + - {P: 10.0 atm, A: 9.2561e+22, b: -2.55, Ea: 1.2898e+04} + - {P: 10.0 atm, A: 1.245e+05, b: 2.515, Ea: 3679.1} + - {P: 100.0 atm, A: 1.3229e+23, b: -2.425, Ea: 1.65e+04} + - {P: 100.0 atm, A: 2510.7, b: 2.909, Ea: 3980.9} +- equation: CH3CHCH2 + H <=> CH2CHCH2 + H2 # Reaction 194 + duplicate: true + rate-constant: {A: -8.8659e+08, b: 1.307, Ea: 3411.6} + negative-A: true +- equation: CH3CHCH2 + H <=> CH2CHCH2 + H2 # Reaction 195 + duplicate: true + rate-constant: {A: 5.487e+05, b: 2.396, Ea: 2613.4} +- equation: CH3CHCH2 + H <=> CH3CCH2 + H2 # Reaction 196 + rate-constant: {A: 149.37, b: 3.381, Ea: 8909.5} +- equation: CH3CHCH2 + H <=> CH3CHCH + H2 # Reaction 197 + duplicate: true + rate-constant: {A: 510.15, b: 3.234, Ea: 1.2357e+04} +- equation: CH3CHCH2 + H <=> CH3CHCH + H2 # Reaction 198 + duplicate: true + rate-constant: {A: 396.92, b: 3.252, Ea: 1.2007e+04} +- equation: C2H3 + CH3CHCH2 <=> CH2CHCHCH2 + CH3 # Reaction 199 + rate-constant: {A: 1.24e+07, b: 1.6, Ea: 3000.0} +- equation: CH3 + CH3CHCH2 <=> CH2CHCH2 + CH4 # Reaction 200 + rate-constant: {A: 2.22, b: 3.5, Ea: 5675.0} +- equation: CH3 + CH3CHCH2 <=> CH3CCH2 + CH4 # Reaction 201 + rate-constant: {A: 0.843, b: 3.5, Ea: 1.1656e+04} +- equation: CH3 + CH3CHCH2 <=> CH3CHCH + CH4 # Reaction 202 + rate-constant: {A: 1.35, b: 3.5, Ea: 1.2848e+04} +- equation: CH2CHCH2 + H <=> CH2CCH2 + H2 # Reaction 203 + rate-constant: {A: 4.138e+04, b: 2.743, Ea: 3591.0} +- equation: CH2CHCH2 + H <=> CH3CCH + H2 # Reaction 204 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHCH2 + H <=> C2H2 + CH4 # Reaction 205 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHCH2 + CHCCH <=> C6H6 + H # Reaction 206 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHCH2 + H <=> CH3CHCH2 # Reaction 207 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.0e+64, b: -15.02, Ea: 2.389e+04} + - {P: 0.01 atm, A: 1.85e+40, b: -8.59, Ea: 6466.0} + - {P: 0.1 atm, A: 1.4e+61, b: -13.84, Ea: 2.4846e+04} + - {P: 0.1 atm, A: 3.37e+34, b: -6.64, Ea: 5193.0} + - {P: 1.0 atm, A: 1.0e+58, b: -12.7, Ea: 2.5947e+04} + - {P: 1.0 atm, A: 9.06e+29, b: -5.1, Ea: 4172.0} + - {P: 10.0 atm, A: 1.68e+53, b: -11.13, Ea: 2.591e+04} + - {P: 10.0 atm, A: 4.78e+25, b: -3.68, Ea: 3143.0} + - {P: 100.0 atm, A: 6.89e+44, b: -8.62, Ea: 2.2842e+04} + - {P: 100.0 atm, A: 1.1e+21, b: -2.16, Ea: 1917.0} +- equation: CH2CHCH2 + CH3 <=> CH2CCH2 + CH4 # Reaction 208 + rate-constant: {A: 3.02e+12, b: -0.3, Ea: -131.0} +- equation: CH3CHCH + H <=> CH3CCH + H2 # Reaction 209 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CCH2 + H <=> CH3CHCH2 # Reaction 210 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.96e+60, b: -15.16, Ea: 1.7958e+04} + - {P: 0.01 atm, A: 1.49e+48, b: -11.99, Ea: 7203.0} + - {P: 0.1 atm, A: 3.2e+62, b: -15.13, Ea: 2.0123e+04} + - {P: 0.1 atm, A: 6.77e+46, b: -11.09, Ea: 7630.0} + - {P: 1.0 atm, A: 2.31e+60, b: -14.03, Ea: 2.186e+04} + - {P: 1.0 atm, A: 1.09e+40, b: -8.66, Ea: 6448.0} + - {P: 10.0 atm, A: 3.69e+54, b: -11.97, Ea: 2.2107e+04} + - {P: 10.0 atm, A: 2.38e+31, b: -5.73, Ea: 4506.0} + - {P: 100.0 atm, A: 1.15e+50, b: -10.37, Ea: 2.3293e+04} + - {P: 100.0 atm, A: 5.69e+25, b: -3.83, Ea: 3250.0} +- equation: CH3CCH2 + H <=> CH2CHCH2 + H # Reaction 211 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.11e+17, b: -1.08, Ea: 1291.0} + - {P: 0.01 atm, A: 6410.0, b: 2.61, Ea: -3778.0} + - {P: 0.1 atm, A: 9.05e+29, b: -4.91, Ea: 8539.0} + - {P: 0.1 atm, A: 5.19e+14, b: -0.3, Ea: 1090.0} + - {P: 1.0 atm, A: 2.98e+30, b: -4.79, Ea: 1.2042e+04} + - {P: 1.0 atm, A: 8.18e+11, b: 0.49, Ea: 1185.0} + - {P: 10.0 atm, A: 8.22e+28, b: -4.14, Ea: 1.5369e+04} + - {P: 10.0 atm, A: 2.79e+09, b: 1.09, Ea: 1188.0} + - {P: 100.0 atm, A: 2.28e+29, b: -4.12, Ea: 2.0887e+04} + - {P: 100.0 atm, A: 6750.0, b: 2.7, Ea: 374.0} +- equation: CH3CCH2 + H <=> C2H3 + CH3 # Reaction 212 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.32e+16, b: -0.69, Ea: 5203.0} + - {P: 0.01 atm, A: 8.04e+13, b: -0.14, Ea: 1150.0} + - {P: 0.1 atm, A: 9.04e+16, b: -0.81, Ea: 4802.0} + - {P: 0.1 atm, A: 7.17e+10, b: 0.67, Ea: 674.0} + - {P: 1.0 atm, A: 2.01e+24, b: -2.86, Ea: 1.0929e+04} + - {P: 1.0 atm, A: 9.97e+08, b: 1.36, Ea: 1596.0} + - {P: 10.0 atm, A: 2.75e+26, b: -3.31, Ea: 1.577e+04} + - {P: 10.0 atm, A: 7.41e+07, b: 1.57, Ea: 2109.0} + - {P: 100.0 atm, A: 3.15e+32, b: -4.83, Ea: 2.6027e+04} + - {P: 100.0 atm, A: 2.7e+12, b: 0.32, Ea: 6792.0} +- equation: CH3CCH2 + H <=> CH3CCH + H2 # Reaction 213 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H6 + H <=> C2H2 + CH2CHCH2 # Reaction 214 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.2e+04} +- equation: C5H5 + H <=> C5H6 # Reaction 215 + rate-constant: {A: 2.92e+29, b: -4.7, Ea: 6148.0} +- equation: C5H4 + H2 <=> C5H5 + H # Reaction 216 + rate-constant: {A: 3.0e+07, b: 2.0, Ea: 7000.0} +- equation: C5H5 <=> C5H5(L) # Reaction 217 + rate-constant: {A: 4.09e+47, b: -10.4, Ea: 5.4874e+04} +- equation: C2H2 + CH2CCH <=> C5H5(L) # Reaction 218 + rate-constant: {A: 5.62e+32, b: -7.3, Ea: 6758.0} +- equation: C2H2 + CH2CCH <=> C5H5 # Reaction 219 + rate-constant: {A: 7.39e+53, b: -12.5, Ea: 5.7313e+04} +- equation: C2H3 + CH2CCH <=> C5H5 + H # Reaction 220 + rate-constant: {A: 9.63e+40, b: -7.8, Ea: 2.882e+04} +- equation: C5H6 + H <=> C5H5 + H2 # Reaction 221 + rate-constant: {A: 2.19e+08, b: 1.8, Ea: 3000.0} +- equation: CHCCH + H <=> C3H + H2 # Reaction 222 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: H + H2CCCCCH <=> C5H2 + H2 # Reaction 223 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: H + HCCCHCCH <=> C5H2 + H2 # Reaction 224 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: H + HCCCHCCH <=> H + H2CCCCCH # Reaction 225 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 CH2CCH <=> CH3 + HCCCHCCH # Reaction 226 + rate-constant: {A: 5.0e+11, b: 0.0, Ea: 0.0} +- equation: 2 CH2CCH <=> C6H5 + H # Reaction 227 + rate-constant: {A: 2.02e+33, b: -6.05, Ea: 1.594e+04} +- equation: 2 CH2CCH <=> C4H5C2H # Reaction 228 + duplicate: true + rate-constant: {A: 6.48e+68, b: -16.686, Ea: 2.872e+04} +- equation: 2 CH2CCH <=> C4H5C2H # Reaction 229 + duplicate: true + rate-constant: {A: 1.54e+36, b: -7.797, Ea: 5580.0} +- equation: 2 CH2CCH <=> FULVENE # Reaction 230 + duplicate: true + rate-constant: {A: 7.25e+65, b: -16.015, Ea: 2.5035e+04} +- equation: 2 CH2CCH <=> FULVENE # Reaction 231 + duplicate: true + rate-constant: {A: 4.19e+39, b: -8.958, Ea: 6098.0} +- equation: 2 CH2CCH <=> C6H6 # Reaction 232 + duplicate: true + rate-constant: {A: 1.64e+66, b: -15.902, Ea: 2.7529e+04} +- equation: 2 CH2CCH <=> C6H6 # Reaction 233 + duplicate: true + rate-constant: {A: 1.2e+35, b: -7.435, Ea: 5058.0} +- equation: C4H5C2H <=> FULVENE # Reaction 234 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 5.7544e+76, b: -18.67, Ea: 9.5531e+04} + - {P: 1.0 atm, A: 2.3442e+56, b: -12.55, Ea: 8.6405e+04} + - {P: 10.0 atm, A: 4.8978e+26, b: -4.144, Ea: 6.5424e+04} +- equation: C4H5C2H <=> C6H6 # Reaction 235 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 6.7608e+98, b: -24.58, Ea: 1.2231e+05} + - {P: 1.0 atm, A: 1.6218e+53, b: -11.34, Ea: 1.0021e+05} + - {P: 10.0 atm, A: 2.8184e+51, b: -10.68, Ea: 1.0695e+05} +- equation: C4H5C2H <=> C6H5 + H # Reaction 236 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 2.6915e+84, b: -20.14, Ea: 1.219e+05} + - {P: 1.0 atm, A: 4.1687e+77, b: -17.68, Ea: 1.3352e+05} + - {P: 10.0 atm, A: 3.0903e+43, b: -7.928, Ea: 1.1865e+05} +- equation: FULVENE <=> C6H6 # Reaction 237 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 5.6234e+81, b: -19.36, Ea: 1.215e+05} + - {P: 1.0 atm, A: 1.4454e+45, b: -8.9, Ea: 9.6999e+04} + - {P: 10.0 atm, A: 2.9512e+31, b: -4.97, Ea: 8.8465e+04} +- equation: FULVENE <=> C6H5 + H # Reaction 238 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 2.5704e+97, b: -23.16, Ea: 1.5347e+05} + - {P: 1.0 atm, A: 2.2387e+68, b: -14.65, Ea: 1.4257e+05} + - {P: 10.0 atm, A: 8.5114e+24, b: -2.505, Ea: 1.1333e+05} +- equation: C6H6 <=> C6H5 + H # Reaction 239 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0395 atm, A: 1.349e+108, b: -25.81, Ea: 1.8175e+05} + - {P: 1.0 atm, A: 6.3096e+60, b: -12.4, Ea: 1.4807e+05} + - {P: 10.0 atm, A: 5.4954e+38, b: -6.178, Ea: 1.32e+05} +- equation: CH2CCH + CH2CHCH2 <=> CH2CCHCH2CHCH2 # Reaction 240 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0132 atm, A: 2.108e+68, b: -16.68, Ea: 2.5753e+04} + - {P: 0.0132 atm, A: 3.9451e+32, b: -6.688, Ea: 3853.0} + - {P: 0.0395 atm, A: 4.6558e+65, b: -15.75, Ea: 2.6038e+04} + - {P: 0.0395 atm, A: 3.5295e+30, b: -5.981, Ea: 3458.0} + - {P: 1.0 atm, A: 3.2705e+55, b: -12.42, Ea: 2.4912e+04} + - {P: 1.0 atm, A: 1.5997e+25, b: -4.153, Ea: 2364.0} + - {P: 10.0 atm, A: -1.4937e+31, b: -5.578, Ea: 5166.0} + - {P: 10.0 atm, A: 1.1034e+27, b: -4.253, Ea: 3790.0} + - {P: 100.0 atm, A: -1.4756e+24, b: -3.346, Ea: 3103.0} + - {P: 100.0 atm, A: 4.8124e+21, b: -2.545, Ea: 2226.0} +- equation: CH2CCH + CH2CHCH2 <=> CHCCH2CH2CHCH2 # Reaction 241 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0132 atm, A: 1.9575e+65, b: -15.88, Ea: 2.2677e+04} + - {P: 0.0132 atm, A: 1.4576e+35, b: -7.475, Ea: 4277.0} + - {P: 0.0395 atm, A: 1.4154e+64, b: -15.39, Ea: 2.3547e+04} + - {P: 0.0395 atm, A: 8.5527e+32, b: -6.693, Ea: 3878.0} + - {P: 1.0 atm, A: 3.6258e+56, b: -12.78, Ea: 2.3846e+04} + - {P: 1.0 atm, A: 2.3008e+27, b: -4.775, Ea: 2762.0} + - {P: 10.0 atm, A: -9.7573e+33, b: -6.404, Ea: 5767.0} + - {P: 10.0 atm, A: 5.6014e+29, b: -5.043, Ea: 4364.0} + - {P: 100.0 atm, A: -4.3847e+26, b: -4.054, Ea: 3660.0} + - {P: 100.0 atm, A: 1.1263e+24, b: -3.221, Ea: 2743.0} +- equation: CHCCH2CH2CHCH2 <=> CH2CCHCH2CHCH2 # Reaction 242 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0132 atm, A: 1.6e+43, b: -9.678, Ea: 4.9848e+04} + - {P: 0.0395 atm, A: 3.04e+40, b: -8.821, Ea: 4.9074e+04} + - {P: 1.0 atm, A: 1.25e+32, b: -6.242, Ea: 4.5805e+04} + - {P: 10.0 atm, A: 4.22e+24, b: -4.021, Ea: 4.2105e+04} + - {P: 100.0 atm, A: 4.6801e+16, b: -1.696, Ea: 3.7722e+04} +- equation: CH2CCHCH2CHCH2 <=> FULVENE + 2 H # Reaction 243 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0132 atm, A: 3.4099e+37, b: -8.054, Ea: 5.096e+04} + - {P: 0.0395 atm, A: 3.1899e+36, b: -7.676, Ea: 5.1281e+04} + - {P: 1.0 atm, A: 3.2001e+32, b: -6.314, Ea: 5.1585e+04} + - {P: 10.0 atm, A: 2.2001e+26, b: -4.448, Ea: 4.9352e+04} + - {P: 100.0 atm, A: 5.3e+21, b: -3.01, Ea: 4.9033e+04} +- equation: CHCCH2CH2CHCH2 <=> FULVENE + 2 H # Reaction 244 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0132 atm, A: 3.7201e+75, b: -19.7, Ea: 8.3466e+04} + - {P: 0.0395 atm, A: 5.22e+84, b: -21.16, Ea: 9.3165e+04} + - {P: 1.0 atm, A: 4.34e+83, b: -20.57, Ea: 1.024e+05} + - {P: 10.0 atm, A: 9.08e+70, b: -16.89, Ea: 9.9876e+04} + - {P: 100.0 atm, A: 3.13e+22, b: -3.514, Ea: 6.4992e+04} +- equation: FULVENE + H <=> C6H6 + H # Reaction 245 + rate-constant: {A: 3.0e+12, b: 0.5, Ea: 2000.0} +- equation: C6H7 <=> C6H6 + H # Reaction 246 + rate-constant: {A: 6.64e+46, b: -11.137, Ea: 3.4478e+04} +- equation: C5H5 + CH3 <=> C6H7 + H # Reaction 247 + rate-constant: {A: 2.44e+41, b: -7.989, Ea: 3.9259e+04} +- equation: C6H7 + H <=> C6H6 + H2 # Reaction 248 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C6H5 + C6H7 <=> 2 C6H6 # Reaction 249 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH2CHCHCH <=> C6H813 # Reaction 250 + rate-constant: {A: 5.5e+15, b: -1.67, Ea: 1470.0} +- equation: C2H3 + CH2CHCHCH2 <=> C6H813 + H # Reaction 251 + rate-constant: {A: 1.14e+12, b: -0.24, Ea: 9920.0} +- equation: C2H3 + CH2CHCHCH2 <=> C6H814 + H # Reaction 252 + rate-constant: {A: 1.14e+12, b: -0.24, Ea: 9920.0} +- equation: C2H2 + CH2CHCHCH2 <=> C6H814 # Reaction 253 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: 3.5e+04} +- equation: C6H813 <=> C6H7 + H # Reaction 254 + rate-constant: {A: 2.42e+59, b: -13.316, Ea: 9.6147e+04} +- equation: C6H814 <=> C6H7 + H # Reaction 255 + rate-constant: {A: 1.21e+59, b: -13.316, Ea: 9.6147e+04} +- equation: 2 C6H7 <=> C6H6 + C6H813 # Reaction 256 + rate-constant: {A: 2.82e+13, b: 0.0, Ea: 0.0} +- equation: 2 C6H7 <=> C6H6 + C6H814 # Reaction 257 + rate-constant: {A: 1.39e+13, b: 0.0, Ea: 0.0} +- equation: C6H814 + H <=> C6H7 + H2 # Reaction 258 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3000.0} +- equation: C6H813 <=> C6H6 + H2 # Reaction 259 + rate-constant: {A: 4.39e+37, b: -7.257, Ea: 7.1949e+04} +- equation: C6H814 <=> C6H6 + H2 # Reaction 260 + rate-constant: {A: 1.28e+28, b: -4.941, Ea: 4.9309e+04} +- equation: C2H3 + CHCHCCH <=> FULVENE # Reaction 261 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3 + CHCHCCH <=> C6H5 + H # Reaction 262 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CHCHCCH <=> C2H4 + CHCCCH # Reaction 263 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 5000.0} +- equation: C2H3 + CHCHCCH <=> C2H2 + CH2CHCCH # Reaction 264 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5000.0} +- equation: C2H + CH2CHCHCH <=> FULVENE # Reaction 265 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H + CH2CHCHCH <=> C6H5 + H # Reaction 266 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 0.0} +- equation: C2H + CH2CHCHCH <=> C2H2 + CH2CHCCH # Reaction 267 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 5000.0} +- equation: C2H3 + CH2CCCH <=> FULVENE # Reaction 268 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH2CCCH <=> C6H5 + H # Reaction 269 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH2CCCH <=> 2 CH2CCH # Reaction 270 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH2CCCH <=> C2H4 + CHCCCH # Reaction 271 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 5000.0} +- equation: C2H3 + CH2CCCH <=> C2H2 + CH2CHCCH # Reaction 272 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5000.0} +- equation: C2H + CH2CHCCH2 <=> FULVENE # Reaction 273 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + CH2CHCCH2 <=> C6H5 + H # Reaction 274 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H + CH2CHCCH2 <=> 2 CH2CCH # Reaction 275 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H + CH2CHCCH2 <=> C2H2 + CH2CHCCH # Reaction 276 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 5000.0} +- equation: CH3 + H2CCCCCH <=> FULVENE # Reaction 277 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: CH3 + H2CCCCCH <=> C6H5 + H # Reaction 278 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: CH3 + H2CCCCCH <=> C6H6 # Reaction 279 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 0.0} +- equation: CH3 + H2CCCCCH <=> C5H2 + CH4 # Reaction 280 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 5000.0} +- equation: CH3 + HCCCHCCH <=> FULVENE # Reaction 281 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: CH3 + HCCCHCCH <=> C6H5 + H # Reaction 282 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: CH3 + HCCCHCCH <=> C5H2 + CH4 # Reaction 283 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 5000.0} +- equation: C3H8 (+M) <=> C2H5 + CH3 (+M) # Reaction 284 + type: falloff + low-P-rate-constant: {A: 1.55e+27, b: -2.034, Ea: 9.0388e+04} + high-P-rate-constant: {A: 1.55e+24, b: -2.034, Ea: 9.0388e+04} + Troe: {A: 0.81, T3: 3091.0, T1: 128.0, T2: 8829.0} + efficiencies: {H2: 2.0} +- equation: C3H8 + CH3 <=> CH3CH2CH2 + CH4 # Reaction 285 + rate-constant: {A: 0.904, b: 3.65, Ea: 7153.0} +- equation: C3H8 + CH3 <=> CH3CHCH3 + CH4 # Reaction 286 + rate-constant: {A: 1.51, b: 3.46, Ea: 5480.0} +- equation: C2H3 + C3H8 <=> C2H4 + CH3CHCH3 # Reaction 287 + rate-constant: {A: 1000.0, b: 3.1, Ea: 8830.0} +- equation: C2H3 + C3H8 <=> C2H4 + CH3CH2CH2 # Reaction 288 + rate-constant: {A: 600.0, b: 3.3, Ea: 1.05e+04} +- equation: C2H5 + C3H8 <=> C2H6 + CH3CHCH3 # Reaction 289 + rate-constant: {A: 1.51, b: 3.46, Ea: 7470.0} +- equation: C2H5 + C3H8 <=> C2H6 + CH3CH2CH2 # Reaction 290 + rate-constant: {A: 0.903, b: 3.65, Ea: 9140.0} +- equation: C3H8 + CH2CHCH2 <=> CH3CH2CH2 + CH3CHCH2 # Reaction 291 + rate-constant: {A: 235.0, b: 3.3, Ea: 1.9842e+04} +- equation: C3H8 + CH2CHCH2 <=> CH3CHCH2 + CH3CHCH3 # Reaction 292 + rate-constant: {A: 78.3, b: 3.3, Ea: 1.8169e+04} +- equation: C2H4 + CH3 <=> CH3CH2CH2 # Reaction 293 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: 8.6671e+48, b: -12.541, Ea: 1.8206e+04} + - {P: 0.00132 atm, A: 1.1191e+43, b: -11.304, Ea: 1.308e+04} + - {P: 0.0395 atm, A: 1.064e+49, b: -12.035, Ea: 2.0001e+04} + - {P: 0.0395 atm, A: 7.286e+39, b: -9.88, Ea: 1.3164e+04} + - {P: 1.0 atm, A: 7.6751e+47, b: -11.169, Ea: 2.2366e+04} + - {P: 1.0 atm, A: 2.5994e+33, b: -7.462, Ea: 1.2416e+04} + - {P: 10.0 atm, A: 1.8139e+45, b: -10.03, Ea: 2.3769e+04} + - {P: 10.0 atm, A: 3.8513e+27, b: -5.385, Ea: 1.1455e+04} + - {P: 100.0 atm, A: 2.0396e+40, b: -8.254, Ea: 2.4214e+04} + - {P: 100.0 atm, A: 1.6637e+21, b: -3.175, Ea: 1.0241e+04} +- equation: CH3CHCH2 + H <=> CH3CHCH3 # Reaction 294 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: 1.3467e+44, b: -10.678, Ea: 8196.4} + - {P: 0.00132 atm, A: 3.4e+38, b: -32.584, Ea: 1.3614e+05} + - {P: 0.0395 atm, A: 2.1135e+57, b: -14.227, Ea: 1.5147e+04} + - {P: 0.0395 atm, A: 2.2462e+29, b: -5.843, Ea: 4241.9} + - {P: 1.0 atm, A: 3.2567e+61, b: -14.944, Ea: 2.0161e+04} + - {P: 1.0 atm, A: 1.0638e+30, b: -5.632, Ea: 5613.4} + - {P: 10.0 atm, A: 5.296e+56, b: -13.122, Ea: 2.0667e+04} + - {P: 10.0 atm, A: 6.1139e+26, b: -4.442, Ea: 5182.3} + - {P: 100.0 atm, A: 1.1105e+50, b: -10.803, Ea: 2.0202e+04} + - {P: 100.0 atm, A: 2.728e+23, b: -3.261, Ea: 4597.7} +- equation: CH3CHCH2 + H <=> CH3CH2CH2 # Reaction 295 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.00132 atm, A: 7.9865e+81, b: -23.61, Ea: 2.2239e+04} + - {P: 0.00132 atm, A: 1.8551e+26, b: -5.827, Ea: 3865.8} + - {P: 0.0395 atm, A: 4.2378e+68, b: -18.427, Ea: 1.9665e+04} + - {P: 0.0395 atm, A: 2.8252e+30, b: -6.495, Ea: 5470.8} + - {P: 1.0 atm, A: 1.0416e+49, b: -11.5, Ea: 1.5359e+04} + - {P: 1.0 atm, A: 3.7826e+28, b: -5.569, Ea: 5625.1} + - {P: 10.0 atm, A: 6.2025e+41, b: -8.892, Ea: 1.4637e+04} + - {P: 10.0 atm, A: 1.463e+25, b: -4.28, Ea: 5247.8} + - {P: 100.0 atm, A: -6.4543e+31, b: -5.851, Ea: 8177.8} + - {P: 100.0 atm, A: 7.2372e+26, b: -4.21, Ea: 6825.0} +- equation: CH3CHCH3 + H <=> C2H5 + CH3 # Reaction 296 + rate-constant: {A: 1.66e+13, b: 0.22, Ea: 0.0} +- equation: CH3CH2CH2 + H <=> C2H5 + CH3 # Reaction 297 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH3 + CH3CH2CH2 <=> 2 C2H5 # Reaction 298 + rate-constant: {A: 1.84e+13, b: 0.0, Ea: -769.0} +- equation: C2H2 + CH2CHCHCH <=> C6H6 + H # Reaction 299 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.37e+16, b: -1.0, Ea: 4477.0} + - {P: 0.025 atm, A: 2.93e+16, b: -1.09, Ea: 4660.0} + - {P: 0.1 atm, A: 1.37e+16, b: -1.0, Ea: 4478.0} + - {P: 1.0 atm, A: 1.38e+16, b: -1.0, Ea: 4479.0} + - {P: 10.0 atm, A: 1.69e+16, b: -1.03, Ea: 4513.0} + - {P: 100.0 atm, A: 1.64e+16, b: -1.01, Ea: 4771.0} +- equation: C2H2 + CH2CHCHCH <=> FULVENE + H # Reaction 300 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.51e+15, b: -0.76, Ea: 4412.0} + - {P: 0.025 atm, A: 1.51e+15, b: -0.76, Ea: 4412.0} + - {P: 0.1 atm, A: 1.52e+15, b: -0.76, Ea: 4413.0} + - {P: 1.0 atm, A: 4.61e+15, b: -0.89, Ea: 4601.0} + - {P: 10.0 atm, A: 1.73e+19, b: -1.86, Ea: 6232.0} + - {P: 100.0 atm, A: 1.23e+20, b: -2.0, Ea: 8129.0} +- equation: C2H2 + CH2CHCHCH <=> CH2CHCHCHCCH + H # Reaction 301 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.12e+09, b: 1.39, Ea: 8723.0} + - {P: 0.025 atm, A: 1.14e+09, b: 1.39, Ea: 8727.0} + - {P: 0.1 atm, A: 1.45e+09, b: 1.36, Ea: 8777.0} + - {P: 1.0 atm, A: 1.12e+09, b: 1.39, Ea: 8723.0} + - {P: 10.0 atm, A: 5.08e+09, b: 1.21, Ea: 9065.0} + - {P: 100.0 atm, A: 2.96e+10, b: 1.03, Ea: 9784.0} +- equation: C2H2 + CH2CHCHCH <=> C6H7 # Reaction 302 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0 atm, A: 2.84e+48, b: -12.29, Ea: 7902.0} + - {P: 1.0 atm, A: 3.48e-16, b: 4.01, Ea: -2574.0} + - {P: 10.0 atm, A: 1.43e+44, b: -10.08, Ea: 8905.0} + - {P: 10.0 atm, A: 1.58e+44, b: -33.59, Ea: -6.3439e+04} + - {P: 100.0 atm, A: 4.61e+34, b: -6.68, Ea: 8499.0} + - {P: 100.0 atm, A: 2.39e+27, b: -25.14, Ea: -5.7252e+04} +- equation: C2H2 + CH2CHCCH2 <=> C6H6 + H # Reaction 303 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.47e+23, b: -3.28, Ea: 2.4907e+04} + - {P: 0.025 atm, A: 1.47e+23, b: -3.28, Ea: 2.4907e+04} + - {P: 0.1 atm, A: 1.47e+23, b: -3.28, Ea: 2.4907e+04} + - {P: 1.0 atm, A: 1.67e+23, b: -3.3, Ea: 2.4959e+04} + - {P: 10.0 atm, A: 8.25e+24, b: -3.76, Ea: 2.4562e+04} + - {P: 100.0 atm, A: 5.37e+32, b: -5.84, Ea: 3.5023e+04} +- equation: C2H2 + CH2CHCCH2 <=> FULVENE + H # Reaction 304 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.5e+24, b: -3.44, Ea: 2.0319e+04} + - {P: 0.025 atm, A: 1.01e+34, b: -5.94, Ea: 2.8786e+04} + - {P: 0.1 atm, A: 6.5e+24, b: -3.44, Ea: 2.0319e+04} + - {P: 1.0 atm, A: 6.8e+24, b: -3.45, Ea: 2.0337e+04} + - {P: 10.0 atm, A: 9.7e+25, b: -3.76, Ea: 2.1326e+04} + - {P: 100.0 atm, A: 5.22e+41, b: -7.94, Ea: 3.9597e+04} +- equation: C2H2 + CH2CHCCH2 <=> C4H5C2H + H # Reaction 305 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.59e+18, b: -1.43, Ea: 3.0341e+04} + - {P: 0.025 atm, A: 5.7e+18, b: -1.43, Ea: 3.0351e+04} + - {P: 0.1 atm, A: 7.29e+18, b: -1.46, Ea: 3.0465e+04} + - {P: 1.0 atm, A: 5.59e+18, b: -1.43, Ea: 3.0341e+04} + - {P: 10.0 atm, A: 5.62e+19, b: -1.69, Ea: 3.1434e+04} + - {P: 100.0 atm, A: 4.7e+23, b: -2.73, Ea: 3.6142e+04} +- equation: C2H2 + CH2CHCCH2 <=> CHCCH2CHCCH2 + H # Reaction 306 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.44e+15, b: -0.52, Ea: 3.8439e+04} + - {P: 0.025 atm, A: 6.44e+15, b: -0.52, Ea: 3.8439e+04} + - {P: 0.1 atm, A: 6.44e+15, b: -0.52, Ea: 3.8439e+04} + - {P: 1.0 atm, A: 6.62e+15, b: -0.53, Ea: 3.8452e+04} + - {P: 10.0 atm, A: 9.94e+15, b: -0.57, Ea: 3.8647e+04} + - {P: 100.0 atm, A: 5.67e+17, b: -1.04, Ea: 4.0582e+04} +- equation: C2H2 + CH2CHCCH2 <=> C6H7 # Reaction 307 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0 atm, A: 1.14e+31, b: -9.21, Ea: 1.9403e+04} + - {P: 1.0 atm, A: 4.34e+39, b: -9.12, Ea: 1.921e+04} + - {P: 10.0 atm, A: 6.68e+51, b: -11.97, Ea: 2.9666e+04} + - {P: 10.0 atm, A: 3.6e+51, b: -28.03, Ea: -7.0552e+04} + - {P: 100.0 atm, A: 4.03e+42, b: -8.76, Ea: 2.8819e+04} + - {P: 100.0 atm, A: 3.41e+41, b: -25.42, Ea: -7.7676e+04} +- equation: CH3 + H <=> CH2(S) + H2 # Reaction 308 + rate-constant: {A: 1.26e+16, b: -0.56, Ea: 1.5896e+04} +- equation: CH2 + H + M <=> CH3 + M # Reaction 309 + type: three-body + rate-constant: {A: 1.2e+23, b: -2.0, Ea: 0.0} + efficiencies: {C2H6: 4.23, CH4: 4.23, H2: 2.86, HE: 1.0, N2: 1.43} +- equation: CH + H2 + M <=> CH3 + M # Reaction 310 + type: three-body + rate-constant: {A: 1.2e+23, b: -2.0, Ea: 0.0} + efficiencies: {C2H6: 4.23, CH4: 4.23, H2: 2.86, HE: 1.0, N2: 1.43} +- equation: CH + CH4 <=> C2H4 + H # Reaction 311 + rate-constant: {A: 1.325e+16, b: -0.94, Ea: 58.0} +- equation: CH4 + H <=> CH3 + H2 # Reaction 312 + rate-constant: {A: 4084.0, b: 3.16, Ea: 8755.0} +- equation: C2H5 + CH3 <=> C2H4 + CH4 # Reaction 313 + rate-constant: {A: 1.952e+13, b: -0.5, Ea: 0.0} +- equation: 2 C2H5 <=> C2H4 + C2H6 # Reaction 314 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: 0.0} +- equation: C2H3 + C2H5 <=> 2 C2H4 # Reaction 315 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH3 <=> C2H2 + CH4 # Reaction 316 + rate-constant: {A: 9.035e+12, b: 0.0, Ea: -1520.0} +- equation: 2 C2H3 <=> C2H2 + C2H4 # Reaction 317 + rate-constant: {A: 8.433e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + H <=> C2H + H2 # Reaction 318 + rate-constant: {A: 1.006e+10, b: 1.64, Ea: 3.0302e+04} +- equation: C2H + H (+M) <=> C2H2 (+M) # Reaction 319 + type: falloff + low-P-rate-constant: {A: 1.0e+20, b: -1.0, Ea: 0.0} + high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.646, T3: 132.0, T1: 1320.0, T2: 5570.0} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, H2: 2.0, N2: 1.0} +- equation: C3H8 + H <=> CH3CHCH3 + H2 # Reaction 320 + rate-constant: {A: 5.08e+06, b: 2.22, Ea: 4957.0} +- equation: C3H8 + H <=> CH3CH2CH2 + H2 # Reaction 321 + rate-constant: {A: 9.63e+06, b: 2.25, Ea: 7428.0} diff --git a/Development/Random Testing/pysidesender/sendertest.py b/Development/Random Testing/pysidesender/sendertest.py new file mode 100644 index 0000000..6fd127b --- /dev/null +++ b/Development/Random Testing/pysidesender/sendertest.py @@ -0,0 +1,59 @@ +#!/usr/bin/python +# -*- coding: utf-8 -*- + +""" +ZetCode PySide tutorial + +In this example, we determine the event sender +object. + +author: Jan Bodnar +website: zetcode.com +last edited: August 2011 +""" + +import sys + +import os +os.environ['QT_API'] = 'pyside2' + +from qtpy.QtWidgets import QMainWindow, QApplication, QPushButton + +class Example(QMainWindow): + + def __init__(self): + super(Example, self).__init__() + + self.initUI() + + def initUI(self): + + btn1 = QPushButton("Button 1", self) + btn1.move(30, 50) + + btn2 = QPushButton("Button 2", self) + btn2.move(150, 50) + + btn1.clicked.connect(self.buttonClicked) + btn2.clicked.connect(self.buttonClicked) + + self.statusBar() + + self.setGeometry(300, 300, 290, 150) + self.setWindowTitle('Event sender') + self.show() + + def buttonClicked(self): + + sender = self.sender() + self.statusBar().showMessage(sender.text() + ' was pressed') + +def main(): + + app = QApplication(sys.argv) + ex = Example() + sys.exit(app.exec_()) + + +if __name__ == '__main__': + main() \ No newline at end of file diff --git a/Development/Random Testing/reaction path analysis/test.py b/Development/Random Testing/reaction path analysis/test.py new file mode 100644 index 0000000..6a0b84b --- /dev/null +++ b/Development/Random Testing/reaction path analysis/test.py @@ -0,0 +1,98 @@ +import io +import cantera as ct +from cantera import ck2cti +import pydot +import matplotlib.pyplot as plt + +def plot_dot(dot_text): + # @ref https://stackoverflow.com/q/4596962/ + pydot_graph = pydot.graph_from_dot_data(dot_text) + if isinstance(pydot_graph, list): # if list of graphs (depends on pydot version) + assert len(pydot_graph) == 1 + pydot_graph = pydot_graph[0] + + png_bytes = pydot_graph.create_png(prog='dot') #prog options: twopi, dot, circo + temp_img = io.BytesIO() + temp_img.write(png_bytes) + temp_img.seek(0) + + plt.axis('off') + plt.imshow(plt.imread(temp_img), aspect="equal", interpolation='Kaiser') + plt.tight_layout() + plt.show() + +''' +Define a gas mixture at a high temperature that will undergo a reaction: +surfaces = ck2cti.convertMech('Comandini_styrene_kinetics.dat', thermoFile='Comandini_styrene_thermo.dat', transportFile=None, surfaceFile=None, + phaseName='gas', outName='generated_mech.cti', quiet=False, permissive=True) + +try: # This test taken from ck2cti + print('Validating mechanism...', end='') + gas = ct.Solution('generated_mech.cti') + for surfname in surfaces: + phase = ct.Interface(outName, surfname, [gas]) + print('PASSED.') +except RuntimeError as e: + print('FAILED.') + print(e) +''' + +gas = ct.Solution('generated_mech.cti') +gas.TPX = 1690, 1000000, 'C6H5C2H3:0.0001,AR:0.9999' + +# Define a reactor, let it react until the temperature reaches 1800 K: +r = ct.IdealGasReactor(gas) +sim = ct.ReactorNet([r]) +sim.advance(0.1E-3) # advance simulation to 2 ms + +# Define the element to follow in the reaction path diagram: +element = 'C' + +# Initiate the reaction path diagram: +diagram = ct.ReactionPathDiagram(gas, element) + +# Options for cantera: +diagram.flow_type = 'NetFlow' # or OneWayFlow +diagram.threshold = 0.01 +# diagram.scale = -1 +diagram.font = 'Arial' +diagram.dot_options = 'dpi=100' +diagram.show_details = True + +dot_text = diagram.get_dot() # write the dot-text +''' +# Let's open the just created dot file and make so adjustments before generating the image +# The dot_file is opened and read, the adjustements are saved in the modified_dot_file: +for line in dot_text: + # Remove the line with the label: + if line.startswith(' label'): + line = "" + # Change lightness to zero, erase style command and replace setlinewidth with penwidth: + line = line.replace(', 0.9"', ', 0.0"') + line = line.replace('style="setlinewidth(', 'penwidth=') + line = line.replace(')", arrowsize', ', arrowsize') + # Find the lines with a color statement: + if line.find('color="0.7, ') != -1: + # Find the position of the saturation value: + start=line.find('color="0.7, ') + end=line.find(', 0.0"') + saturation=float(line[start+12:end]) + if saturation > 1: + # The highest values are set to 0 (black): + saturationnew = 0 + else: + # All values between 0 and 1 are inverted: + saturationnew=round(abs(saturation-1),2) + # Switch positions between saturation and lightness: + line = line.replace(', 0.0"', '"') + line = line.replace('0.7, ', '0.7, 0.0, ') + # Replace saturation value with new calculated one: + try: + line = line.replace(str(saturation), str(saturationnew)) + except NameError: + pass +''' +for species, molfrac in zip(gas.species_names, gas.X): + print('{:15s}{:.2e}'.format(species, molfrac)) + +plot_dot(dot_text) \ No newline at end of file diff --git a/Development/Random Testing/sk-learn kernel density/plot.py b/Development/Random Testing/sk-learn kernel density/plot.py new file mode 100644 index 0000000..6aa3718 --- /dev/null +++ b/Development/Random Testing/sk-learn kernel density/plot.py @@ -0,0 +1,1431 @@ +import numpy as np +from scipy import stats +from sklearn.neighbors import KernelDensity +#from sklearn.model_selection import GridSearchCV, LeaveOneOut +from tabulate import tabulate +from copy import deepcopy +import re +import matplotlib as mpl +import matplotlib.pyplot as plt +from matplotlib.backend_bases import key_press_handler +from matplotlib import scale as mplscale +from matplotlib import figure as mplfigure +from matplotlib.backends.backend_qt5agg import FigureCanvas, NavigationToolbar2QT +from PyQt5.QtWidgets import QMenu, QAction +from PyQt5 import QtCore, QtGui + + +class All_Plots: # container to hold all plots + def __init__(self, main): + global parent + parent = main + + self.raw_sig = Raw_Signal_Plot(parent, parent.raw_signal_plot_widget, parent.mpl_raw_signal) + self.signal = Signal_Plot(parent, parent.signal_plot_widget, parent.mpl_signal) + self.sim_explorer = Sim_Explorer_Plot(parent, parent.sim_explorer_plot_widget, parent.mpl_sim_explorer) + self.opt = Optimization_Plot(parent, parent.opt_plot_widget, parent.mpl_opt) + + +class Base_Plot: + def __init__(self, parent, widget, mpl_layout): + self.widget = widget + self.mpl_layout = mpl_layout + self.fig = mplfigure.Figure() + mpl.scale.register_scale(AbsoluteLogScale) + mpl.scale.register_scale(BiSymmetricLogScale) + + # Set plot variables + self.x_zoom_constraint = False + self.y_zoom_constraint = False + + self.create_canvas() + self.NavigationToolbar(self.canvas, self.widget, coordinates=True) + + # AutoScale + self.autoScale = [True, True] + + # Connect Signals + self._draw_event_signal = self.canvas.mpl_connect('draw_event', self._draw_event) + self.canvas.mpl_connect('button_press_event', lambda event: self.click(event)) + self.canvas.mpl_connect('key_press_event', lambda event: self.key_press(event)) + # self.canvas.mpl_connect('key_release_event', lambda event: self.key_release(event)) + + self._draw_event() + + def create_canvas(self): + self.canvas = FigureCanvas(self.fig) + self.mpl_layout.addWidget(self.canvas) + self.canvas.setFocusPolicy(QtCore.Qt.StrongFocus) + self.canvas.draw() + + # Set scales + scales = {'linear': True, 'log': 0, 'abslog': 0, 'bisymlog': 0} + for ax in self.ax: + ax.scale = {'x': scales, 'y': deepcopy(scales)} + + # Get background + for ax in self.ax: + ax.background = self.canvas.copy_from_bbox(ax.bbox) + + def _find_calling_axes(self, event): + for axes in self.ax: # identify calling axis + if axes == event or (hasattr(event, 'inaxes') and event.inaxes == axes): + return axes + + def set_xlim(self, axes, x): + if not self.autoScale[0]: return # obey autoscale right click option + + if axes.get_xscale() in ['linear']: + range = np.abs(np.max(x) - np.min(x)) + min = np.min(x) - range*0.05 + if min < 0: + min = 0 + xlim = [min, np.max(x) + range*0.05] + if 'log' in axes.get_xscale(): + abs_x = np.abs(x) + abs_x = abs_x[np.nonzero(abs_x)] # exclude 0's + + if axes.get_xscale() in ['log', 'abslog', 'bisymlog']: + min_data = np.ceil(np.log10(np.min(abs_x))) + max_data = np.floor(np.log10(np.max(abs_x))) + + xlim = [10**(min_data-1), 10**(max_data+1)] + + if np.isnan(xlim).any() or np.isinf(xlim).any(): + pass + elif xlim != axes.get_xlim(): # if xlim changes + axes.set_xlim(xlim) + + def set_ylim(self, axes, y): + if not self.autoScale[1]: return # obey autoscale right click option + + min_data = np.min(y) + max_data = np.max(y) + + if min_data == max_data: + min_data -= 10**-1 + max_data += 10**-1 + + if axes.get_yscale() == 'linear': + range = np.abs(max_data - min_data) + ylim = [min_data - range*0.1, max_data + range*0.1] + + elif axes.get_yscale() in ['log', 'abslog']: + abs_y = np.abs(y) + abs_y = abs_y[np.nonzero(abs_y)] # exclude 0's + + if abs_y.size == 0: # if no data, assign + ylim = [10**-7, 10**-1] + else: + min_data = np.ceil(np.log10(np.min(abs_y))) + max_data = np.floor(np.log10(np.max(abs_y))) + + ylim = [10**(min_data-1), 10**(max_data+1)] + + elif axes.get_yscale() == 'bisymlog': + min_sign = np.sign(min_data) + max_sign = np.sign(max_data) + + if min_sign > 0: + min_data = np.ceil(np.log10(np.abs(min_data))) + elif min_data == 0 or max_data == 0: + pass + else: + min_data = np.floor(np.log10(np.abs(min_data))) + + if max_sign > 0: + max_data = np.floor(np.log10(np.abs(max_data))) + elif min_data == 0 or max_data == 0: + pass + else: + max_data = np.ceil(np.log10(np.abs(max_data))) + + # TODO: ylim could be incorrect for neg/neg, checked for pos/pos, pos/neg + ylim = [min_sign*10**(min_data-min_sign), max_sign*10**(max_data+max_sign)] + + if ylim != axes.get_ylim(): # if ylim changes, update + axes.set_ylim(ylim) + + def update_xylim(self, axes): + data = self._get_data(axes) + + # on creation, there is no data, don't update + if np.shape(data['x'])[0] < 2 or np.shape(data['y'])[0] < 2: + return + + self.set_ylim(axes, data['y']) + self.set_xlim(axes, data['x']) + self._draw_event() # force a draw + + def _get_data(self, axes): # NOT Generic + # get experimental data for axes + data = {'x': [], 'y': []} + if 'exp_data' in axes.item: + data_plot = axes.item['exp_data'].get_offsets().T + if np.shape(data_plot)[1] > 1: + data['x'] = data_plot[0,:] + data['y'] = data_plot[1,:] + elif 'weight_l' in axes.item: + data['x'] = axes.item['weight_l'].get_xdata() + data['y'] = axes.item['weight_l'].get_ydata() + + return data + + def _set_scale(self, coord, type, event, update_xylim=False): + # find correct axes + axes = self._find_calling_axes(event) + # for axes in self.ax: + # if axes == event or (hasattr(event, 'inaxes') and event.inaxes == axes): + # break + + # Set scale menu boolean + if coord == 'x': + shared_axes = axes.get_shared_x_axes().get_siblings(axes) + else: + shared_axes = axes.get_shared_y_axes().get_siblings(axes) + + for shared in shared_axes: + shared.scale[coord] = dict.fromkeys(shared.scale[coord], False) # sets all types: False + shared.scale[coord][type] = True # set selected type: True + + # Apply selected scale + if type == 'linear': + str = 'axes.set_{:s}scale("{:s}")'.format(coord, 'linear') + elif type == 'log': + str = 'axes.set_{0:s}scale("{1:s}", nonpos{0:s}="mask")'.format(coord, 'log') + elif type == 'abslog': + str = 'axes.set_{:s}scale("{:s}")'.format(coord, 'abslog') + elif type == 'bisymlog': + data = self._get_data(axes)[coord] + data_max = np.max(data) + data_min = np.min(data) + + if len(data) == 0 or data_min == data_max: # backup in case set on blank plot + str = 'axes.set_{0:s}scale("{1:s}")'.format(coord, 'bisymlog') + else: + # if zero is within total range, find largest pos or neg range + if np.sign(data_max) != np.sign(data_min): + pos_range = np.max(data[data>=0])-np.min(data[data>=0]) + neg_range = np.max(-data[data<=0])-np.min(-data[data<=0]) + C = np.max([pos_range, neg_range]) + else: + C = np.abs(data_max-data_min) + C /= 5E2 # scaling factor, debating between 100 and 1000 + + str = 'axes.set_{0:s}scale("{1:s}", C={2:e})'.format(coord, 'bisymlog', C) + + eval(str) + if type == 'linear': + # axes.yaxis.set_major_formatter(OoMFormatter(4, "%1.3f")) + formatter = mpl.ticker.ScalarFormatter(useOffset=False, useMathText=True) + formatter.set_powerlimits([-3, 4]) + axes.yaxis.set_major_formatter(formatter) + if update_xylim: + self.update_xylim(axes) + + def _animate_items(self, bool=True): + for axis in self.ax: + if axis.get_legend() is not None: + axis.get_legend().set_animated(bool) + + for item in axis.item.values(): + if isinstance(item, list): + for subItem in item: + if isinstance(subItem, dict): + subItem['line'].set_animated(bool) + else: + subItem.set_animated(bool) + else: + item.set_animated(bool) + + def _draw_items_artist(self): + for axis in self.ax: # restore background first (needed for twinned plots) + self.canvas.restore_region(axis.background) + + for axis in self.ax: + for item in axis.item.values(): + if isinstance(item, list): + for subItem in item: + if isinstance(subItem, dict): + axis.draw_artist(subItem['line']) + else: + axis.draw_artist(subItem) + else: + axis.draw_artist(item) + + if axis.get_legend() is not None: + axis.draw_artist(axis.get_legend()) + + self.canvas.update() + # self.canvas.flush_events() # unnecessary? + + def set_background(self): + self.canvas.draw_idle() # for when shock changes + for axis in self.ax: + # axis.background = self.canvas.copy_from_bbox(axis.bbox) + axis.background = self.canvas.copy_from_bbox(self.fig.bbox) + + def _draw_event(self, event=None): # After redraw (new/resizing window), obtain new background + self._animate_items(True) + self.set_background() + self._draw_items_artist() + # self.canvas.draw_idle() # unnecessary? + + def clear_plot(self): + for axis in self.ax: + if axis.get_legend() is not None: + axis.get_legend().remove() + + for item in axis.item.values(): + if hasattr(item, 'set_offsets'): # clears all data points + item.set_offsets(([np.nan, np.nan])) + elif hasattr(item, 'set_xdata') and hasattr(item, 'set_ydata'): + item.set_xdata([np.nan]) # clears all lines + item.set_ydata([np.nan]) + elif hasattr(item, 'set_text'): # clears all text boxes + item.set_text('') + + self._draw_event() + + def click(self, event): + if event.button == 3: # if right click + if self.toolbar._active is None: + self._popup_menu(event) + # if self.toolbar._active is 'ZOOM': # if zoom is on, turn off + # self.toolbar.press_zoom(event) # cancels current zooom + # self.toolbar.zoom() # turns zoom off + elif event.dblclick: # if double right click, go to default view + self.toolbar.home() + + def key_press(self, event): + if event.key == 'escape': + if self.toolbar._active is 'ZOOM': # if zoom is on, turn off + self.toolbar.zoom() # turns zoom off + elif self.toolbar._active is 'PAN': + self.toolbar.pan() + # elif event.key == 'shift': + elif event.key == 'x': # Does nothing, would like to make sticky constraint zoom/pan + self.x_zoom_constraint = not self.x_zoom_constraint + elif event.key == 'y': # Does nothing, would like to make sticky constraint zoom/pan + self.y_zoom_constraint = not self.y_zoom_constraint + elif event.key in ['s', 'l', 'L', 'k']: pass + else: + key_press_handler(event, self.canvas, self.toolbar) + + # def key_release(self, event): + # print(event.key, 'released') + + def NavigationToolbar(self, *args, **kwargs): + ## Add toolbar ## + self.toolbar = NavigationToolbar2QT(self.canvas, self.widget, coordinates=True) + # print(self.toolbar.iteritems) + self.mpl_layout.addWidget(self.toolbar) + + def _popup_menu(self, event): + axes = self._find_calling_axes(event) # find axes calling right click + if axes is None: return + + pos = parent.mapFromGlobal(QtGui.QCursor().pos()) + + popup_menu = QMenu(parent) + xScaleMenu = popup_menu.addMenu('x-scale') + yScaleMenu = popup_menu.addMenu('y-scale') + + for coord in ['x', 'y']: + menu = eval(coord + 'ScaleMenu') + for type in axes.scale[coord].keys(): + action = QAction(type, menu, checkable=True) + if axes.scale[coord][type]: # if it's checked + action.setEnabled(False) + else: + action.setEnabled(True) + menu.addAction(action) + action.setChecked(axes.scale[coord][type]) + fcn = lambda bool, coord=coord, type=type: self._set_scale(coord, type, event, True) + action.triggered.connect(fcn) + + # Create menu for AutoScale options X Y All + popup_menu.addSeparator() + autoscale_options = ['AutoScale X', 'AutoScale Y', 'AutoScale All'] + for n, text in enumerate(autoscale_options): + action = QAction(text, menu, checkable=True) + if n < len(self.autoScale): + action.setChecked(self.autoScale[n]) + else: + action.setChecked(all(self.autoScale)) + popup_menu.addAction(action) + action.toggled.connect(lambda event, n=n: self._setAutoScale(n, event, axes)) + + popup_menu.exec_(parent.mapToGlobal(pos)) + + def _setAutoScale(self, choice, event, axes): + if choice == len(self.autoScale): + for n in range(len(self.autoScale)): + self.autoScale[n] = event + else: + self.autoScale[choice] = event + + if event: # if something toggled true, update limits + self.update_xylim(axes) + + +class Raw_Signal_Plot(Base_Plot): + def __init__(self, parent, widget, mpl_layout): + super().__init__(parent, widget, mpl_layout) + + self.start_ind = 300 + self.end_ind = 800 + + def info_table_text(self, preshock, postshock, prec=2): + def fix_g_format(value, prec): + text = '{:.{dec}g}'.format(value, dec=prec) + text = text.replace("e+", "e") + return re.sub("e(-?)0*(\d+)", r"e\1\2", text) + + shock_zone = 2 + # table = [['pre-shock', fix_g_format(preshock, prec)], + # ['post-shock', fix_g_format(postshock, prec)], + # ['difference', fix_g_format(postshock-preshock, prec)]] + + table = [['pre-shock', '{:.{dec}f}'.format(preshock, dec=prec)], + ['post-shock', '{:.{dec}f}'.format(postshock, dec=prec)], + ['difference', '{:.{dec}f}'.format(postshock-preshock, dec=prec)]] + + table = tabulate(table).split('\n')[1:-1] # removes header and footer + table.insert(0, 'Baseline Averages') + + table_left_justified = [] + max_len = len(max(table, key=len)) + for line in table: + table_left_justified.append('{:<{max_len}}'.format(line, max_len=max_len)) + + return '\n'.join(table_left_justified) + + def create_canvas(self): + self.ax = [] + + self.ax.append(self.fig.add_subplot(1,1,1)) + self.ax[0].item = {} + + self.ax[0].item['exp_data'] = self.ax[0].scatter([],[], color='#0C94FC', facecolors='#0C94FC', + s=16, linewidth=0.5, alpha = 0.85) + self.ax[0].item['start_divider'] = self.ax[0].add_line(mpl.lines.Line2D([],[], + marker='$'+'\u2336'+'$', markersize=18, markerfacecolor='0', markeredgecolor='0', markeredgewidth=0.5, + zorder=2)) + self.ax[0].item['start_avg_l'] = self.ax[0].add_line(mpl.lines.Line2D([],[], ls='--', c= '0')) + self.ax[0].item['end_divider'] = self.ax[0].add_line(mpl.lines.Line2D([],[], + marker='$'+'\u2336'+'$', markersize=18, markerfacecolor='0', markeredgecolor='0', markeredgewidth=0.5, + zorder=2)) + self.ax[0].item['end_avg_l'] = self.ax[0].add_line(mpl.lines.Line2D([],[], ls='--', c= '0')) + + self.ax[0].item['textbox'] = self.ax[0].text(.98,.98, self.info_table_text(0, 0), fontsize=10, fontname='DejaVu Sans Mono', + horizontalalignment='right', verticalalignment='top', transform=self.ax[0].transAxes) + + self.fig.subplots_adjust(left=0.06, bottom=0.05, right=0.98, + top=0.98, hspace=0, wspace=0.12) + + # Create canvas from Base + super().create_canvas() + + # Add draggable lines + draggable_items = [[0, 'start_divider'], [0, 'end_divider']] + for pair in draggable_items: + n, name = pair # n is the axis number, name is the item key + update_fcn = lambda press, name=name: self.draggable_update_fcn(name, press) + self.ax[n].item[name].draggable = Draggable(self, self.ax[n].item[name], update_fcn) + + def draggable_update_fcn(self, name, press): + if parent.display_shock['raw_data'].size == 0: return + + x0, y0, xpress, ypress, xnew, ynew = press + + if name is 'start_divider': + self.start_ind = np.argmin(np.abs(self.t - xnew)) + if self.start_ind < 3: + self.start_ind = 3 + + elif name is 'end_divider': + self.end_ind = np.argmin(np.abs(self.t - xnew)) + + self.update(estimate_ind=False) + + def update(self, estimate_ind=True, update_lim=False): + def shape_data(x,y): return np.transpose(np.vstack((x,y))) + def set_xy(plot, x, y): + plot.set_xdata(x) + plot.set_ydata(y) + + def estimateInd(data, frac, alpha): + def pred_int(i_old, i): + SD = np.std(data[:i_old]) # Standard deviation of sample + sigma = SD**2 # Variance of Sample + return t*np.sqrt((sigma/i_old + sigma/(i-i_old))) # Prediction interval for 2 means + + def calc_mu_t(i): + mu = np.mean(data[:i]) # Mean of sample + df = i - 1 + t = stats.t.ppf(1-alpha/2, df=df) + return mu, t + + i_old = int(np.round(np.shape(data)[0]*frac)) + i = i_old + 1 + mu, t = calc_mu_t(i_old) + i_max = np.shape(data)[0] - 1 + j = 0 + while i != i_old: # sorta bisection, boolean hybrid monstrosity + if np.abs(mu - np.mean(data[i_old:i])) > pred_int(i_old, i): + j = 0 + i = int(np.floor((i+i_old)/2)) + else: + i_old = i + mu, t = calc_mu_t(i_old) # calculate new mu, t + j += 1 + i += j**3 # this is to speed up the search + + if i > i_max: + i = i_max + break + + return i + + if np.isnan(parent.display_shock['Sample_Rate']): + self.clear_plot() + return + + data = parent.display_shock['raw_data'].reshape(-1,) + self.t = np.arange(np.shape(data)[0])/parent.display_shock['Sample_Rate'] + t = self.t + + if estimate_ind: + self.start_ind = estimateInd(data, frac=0.1, alpha=0.002) # 2-tail 99.9% + self.end_ind = -estimateInd(data[::-1], frac=0.1, alpha=0.001) # 2-tail 99.95% + + start_ind = self.start_ind + end_ind = self.end_ind + + self.ax[0].item['exp_data'].set_offsets(shape_data(t, data)) + + start_avg = np.mean(data[:start_ind]) + set_xy(self.ax[0].item['start_divider'], (t[start_ind]), (start_avg)) + # self.ax[0].item['start_divider']_l.set_xdata(t[start_ind]*np.ones((2,1))) + set_xy(self.ax[0].item['start_avg_l'], (t[0], t[start_ind]), start_avg*np.ones((2,1))) + + end_avg = np.mean(data[end_ind:]) + set_xy(self.ax[0].item['end_divider'], (t[end_ind]), (end_avg)) + # self.ax[0].item['end_divider']_l.set_xdata(t[end_ind]*np.ones((2,1))) + set_xy(self.ax[0].item['end_avg_l'], (t[end_ind], t[-1]), end_avg*np.ones((2,1))) + + self.ax[0].item['textbox'].set_text(self.info_table_text(start_avg, end_avg)) + + if update_lim: + self.update_xylim(self.ax[0]) + + +class Signal_Plot(Base_Plot): + def __init__(self, parent, widget, mpl_layout): + super().__init__(parent, widget, mpl_layout) + + # Connect Signals + self.canvas.mpl_connect('resize_event', self._resize_event) + parent.num_sim_lines_box.valueChanged.connect(self.set_history_lines) + + def info_table_text(self): + # TODO: Fix variables when implementing zone 2 and 5 option + shock_zone = parent.display_shock['zone'] + if shock_zone == 2: + display_vars = ['T2', 'P2'] + elif shock_zone == 5: + display_vars = ['T5', 'P5'] + + table = [['Shock {:d}'.format(parent.var['shock_choice']), '']] + + # This sets the info table to have the units selected in the shock properties window + if not np.isnan([parent.display_shock[key] for key in display_vars]).all(): + T_unit = eval('str(parent.' + display_vars[0] + '_units_box.currentText())') + P_unit = eval('str(parent.' + display_vars[1] + '_units_box.currentText())') + T_value = parent.convert_units(parent.display_shock[display_vars[0]], T_unit, 'out') + P_value = parent.convert_units(parent.display_shock[display_vars[1]], P_unit, 'out') + table.append(['T{:.0f} {:s}'.format(shock_zone, T_unit), '{:.2f}'.format(T_value)]) + table.append(['P{:.0f} {:s}'.format(shock_zone, P_unit), '{:.2f}'.format(P_value)]) + + for species, mol_frac in parent.display_shock['thermo_mix'].items(): + table.append(['{:s}'.format(species), '{:g}'.format(mol_frac)]) + + table = tabulate(table).split('\n')[1:-1] # removes header and footer + + table_left_justified = [] + max_len = len(max(table, key=len)) + for line in table: + table_left_justified.append('{:<{max_len}}'.format(line, max_len=max_len)) + + return '\n'.join(table_left_justified) + + def create_canvas(self): + self.ax = [] + + ## Set upper plots ## + self.ax.append(self.fig.add_subplot(4,1,1)) + self.ax[0].item = {} + self.ax[0].item['weight_l'] = self.ax[0].add_line(mpl.lines.Line2D([],[], c = '#800000', zorder=1)) + self.ax[0].item['weight_shift'] = self.ax[0].add_line(mpl.lines.Line2D([],[], marker='o', markersize=7, + markerfacecolor='#BF0000', markeredgecolor='None', zorder=2)) + self.ax[0].item['weight_k'] = self.ax[0].add_line(mpl.lines.Line2D([],[], marker='$'+'\u2194'+'$', + markersize=12, markerfacecolor='#BF0000', markeredgecolor='None', linestyle='None', zorder=3)) + self.ax[0].item['weight_min'] = self.ax[0].add_line(mpl.lines.Line2D([],[], marker='$'+u'\u2195'+'$', + markersize=12, markerfacecolor='#BF0000', markeredgecolor='None', linestyle='None', zorder=4)) + self.ax[0].item['sim_info_text'] = self.ax[0].text(.98,.92, '', fontsize=10, fontname='DejaVu Sans Mono', + horizontalalignment='right', verticalalignment='top', transform=self.ax[0].transAxes) + + self.ax[0].set_ylim(-0.1, 1.1) + self.ax[0].tick_params(labelbottom=False) + + self.ax[0].text(.5,.95,'Weight Function', fontsize='large', + horizontalalignment='center', verticalalignment='top', transform=self.ax[0].transAxes) + + self.fig.subplots_adjust(left=0.06, bottom=0.05, right=0.98, + top=0.98, hspace=0, wspace=0.12) + + ## Set lower plots ## + self.ax.append(self.fig.add_subplot(4,1,(2,4), sharex = self.ax[0])) + self.ax[1].item = {} + self.ax[1].item['exp_data'] = self.ax[1].scatter([],[], color='0', facecolors='0', + linewidth=0.5, alpha = 0.85) + self.ax[1].item['sim_data'] = self.ax[1].add_line(mpl.lines.Line2D([],[], c='#0C94FC')) + self.ax[1].item['history_data'] = [] + self.lastRxnNum = None + self.ax[1].item['cutoff_l'] = self.ax[1].axvline(x=1, ls='--', c = '#BF0000') + + self.ax[1].text(.5,.98,'dρ/dx', fontsize='large', + horizontalalignment='center', verticalalignment='top', transform=self.ax[1].transAxes) + + parent.rxn_change_history = [] + self.set_history_lines() + + # Create colorbar legend + self.cbax = self.fig.add_axes([0.90, 0.575, 0.02, 0.15], zorder=3) + self.cb = mpl.colorbar.ColorbarBase(self.cbax, cmap=mpl.cm.gray, + ticks=[0, 0.5, 1], orientation='vertical') + self.cbax.invert_yaxis() + self.cbax.set_yticklabels(['1', '0.5', '0']) # horizontal colorbar + self.cb.set_label('Weighting') + + # Create canvas from Base + super().create_canvas() + self._set_scale('y', 'abslog', self.ax[1]) # set Signal/SIM y axis to abslog + + # Add draggable lines + draggable_items = [[0, 'weight_shift'], [0, 'weight_k'], [0, 'weight_min'], + [1, 'cutoff_l'], [1, 'sim_data']] + for pair in draggable_items: + n, name = pair # n is the axis number, name is the item key + update_fcn = lambda press, name=name: self.draggable_update_fcn(name, press) + self.ax[n].item[name].draggable = Draggable(self, self.ax[n].item[name], update_fcn) + + def set_history_lines(self): + old_num_hist_lines = len(self.ax[1].item['history_data']) + num_hist_lines = parent.num_sim_lines_box.value() - 1 + numDiff = np.abs(old_num_hist_lines - num_hist_lines) + + if old_num_hist_lines > num_hist_lines: + del self.ax[1].item['history_data'][0:numDiff] + elif old_num_hist_lines < num_hist_lines: + for n in range(old_num_hist_lines, old_num_hist_lines+numDiff): + line = mpl.lines.Line2D([],[]) + self.ax[1].item['history_data'].append({'line': self.ax[1].add_line(line), 'rxnNum': None}) + + color = mpl.cm.nipy_spectral(np.linspace(0.05, 0.95, num_hist_lines)[::-1]) + for n, item in enumerate(self.ax[1].item['history_data']): + item['line'].set_color(color[n]) + + if hasattr(self, 'canvas'): # this can be deleted after testing color changes + self._draw_items_artist() + + def draggable_update_fcn(self, name, press): + x0, y0, xpress, ypress, xnew, ynew = press + exp_data = parent.display_shock['exp_data'] + + def setBoxValue(parent, object, value): + # set GUI value and temporarily turns box from sending signal + signal = eval('parent.' + object + '.blockSignals(True)') + eval('parent.' + object + '.setValue(value)') + eval('parent.' + object + '.blockSignals(False)') + + if name is 'cutoff_l': + exp_time = exp_data[:,0] + + xnew_closest_ind = np.argmin(np.abs(exp_time - xnew[0])) + + # Update ind box + setBoxValue(parent, 'start_ind_box', xnew_closest_ind) + + elif name is 'sim_data': + time_offset = np.round(xnew[0]/0.01)*0.01 + for box in parent.time_offset_box.twin: + box.blockSignals(True) + box.setValue(time_offset) + box.blockSignals(False) + + parent.var['time_offset'] = parent.time_offset_box.value() + + parent.tree._copy_expanded_tab_rates() # update rates/time offset autocopy + self.update_sim(parent.SIM.t_lab, parent.SIM.observable) + + elif name is 'weight_shift': + # shift must be within the experiment + if xnew < exp_data[0,0]: + xnew = exp_data[0,0] + elif xnew > exp_data[-1,0]: + xnew = exp_data[-1,0] + + weight_shift = xnew - exp_data[0,0] + setBoxValue(parent, 'weight_shift_box', weight_shift) + + elif name is 'weight_k': + shift = exp_data[0,0] + parent.display_shock['weight_shift'] + + xy_data = self.ax[0].item['weight_k'].get_xydata() + distance_cmp = [] + for xy in xy_data: # calculate distance from press and points, don't need sqrt for comparison + distance_cmp.append((xy[0] - xpress)**2 + (xy[1] - ypress)**2) + + n = np.argmin(distance_cmp) # choose closest point to press + + # Calculate new sigma, shift - sigma or sigma - shift based on which point is selected + sigma_new = (-(-1)**(n))*(xnew[n] - shift) + + if sigma_new < 0: # Sigma must be greater than 0 + sigma_new = 0 # Let the GUI decide low end + + setBoxValue(parent, 'weight_k_box', sigma_new) + + elif name is 'weight_min': + xnew = x0 + min_new = ynew + # Must be greater than 0 and less than 0.99 + if min_new < 0: + min_new = 0 # Let the GUI decide low end + elif min_new > 1: + min_new = 1 + + setBoxValue(parent, 'weight_min_box', min_new*100) + + # Update plot if data exists + if exp_data.size > 0: + parent.update_user_settings() + self.update() + + def _resize_event(self, event=None): + canvas_width = self.canvas.size().width() + left = -7.6E-08*canvas_width**2 + 2.2E-04*canvas_width + 7.55E-01 # Might be better to adjust by pixels + self.cbax.set_position([left, 0.575, 0.02, 0.15]) + + def _clear_event(self, event=None): # unused + self.fig.clear() + + def update(self, update_lim=False): + def shape_data(t,x): return np.transpose(np.vstack((t, x))) + + t = parent.display_shock['exp_data'][:,0] + data = parent.display_shock['exp_data'][:,1] + start_ind = parent.display_shock['start_ind'] + weight_shift = parent.display_shock['weight_shift'] + weight_k = parent.display_shock['weight_k'] + + weight_fcn = parent.series.weights + + mu = t[0] + weight_shift + sigma = [mu - weight_k, mu + weight_k] + weights = parent.display_shock['weights'] = weight_fcn(t) + + # Update lower plot + self.ax[1].item['exp_data'].set_offsets(shape_data(t, data)) + self.ax[1].item['cutoff_l'].set_xdata(t[start_ind]*np.ones((2,1))) + self.ax[1].item['exp_data'].set_facecolor(np.char.mod('%f', 1-weights)) + + # Update upper plot + self.ax[0].item['weight_l'].set_xdata(t) + self.ax[0].item['weight_l'].set_ydata(weights) + + self.ax[0].item['weight_shift'].set_xdata(mu) + self.ax[0].item['weight_shift'].set_ydata(weight_fcn([mu], removePreCutoff=False)) + + self.ax[0].item['weight_k'].set_xdata(sigma) + self.ax[0].item['weight_k'].set_ydata(weight_fcn(sigma, removePreCutoff=False)) + + x_weight_min = np.max(t)*0.95 # put arrow at 95% of x data + self.ax[0].item['weight_min'].set_xdata(x_weight_min) + self.ax[0].item['weight_min'].set_ydata(weight_fcn([x_weight_min], removePreCutoff=False)) + + self.update_info_text() + + if update_lim: + self.update_xylim(self.ax[1]) + + def update_info_text(self, redraw=False): + self.ax[0].item['sim_info_text'].set_text(self.info_table_text()) + if redraw: + self._draw_items_artist() + + def clear_sim(self): + self.ax[1].item['sim_data'].set_xdata([]) + self.ax[1].item['sim_data'].set_ydata([]) + + def update_sim(self, t, observable, rxnChanged=False): + time_offset = parent.display_shock['time_offset'] + exp_data = parent.display_shock['exp_data'] + + self.ax[0].item['sim_info_text'].set_text(self.info_table_text()) + + if len(self.ax[1].item['history_data']) > 0: + self.update_history() + + self.ax[1].item['sim_data'].set_xdata(t + time_offset) + self.ax[1].item['sim_data'].set_ydata(observable) + + if exp_data.size == 0: # if exp data doesn't exist rescale + self.set_xlim(self.ax[1], [np.round(np.min(t))-1, np.round(np.max(t))+1]) + if np.count_nonzero(observable): # only update ylim if not all values are zero + self.set_ylim(self.ax[1], observable) + + self._draw_items_artist() + + def update_history(self): + def reset_history_lines(line): + for n in range(0,len(line)): + line[n]['line'].set_xdata([]) + line[n]['line'].set_ydata([]) + line[n]['rxnNum'] = None + + numHist = parent.num_sim_lines_box.value() + rxnHist = parent.rxn_change_history + + if len(rxnHist) > 0: + if self.lastRxnNum != rxnHist[-1]: # only update if the rxnNum changed + self.lastRxnNum = rxnHist[-1] + else: + if self.lastRxnNum is None: # don't update from original mech + self.lastRxnNum = rxnHist[-1] + return + else: + self.lastRxnNum = None + reset_history_lines(self.ax[1].item['history_data']) + return + + histRxnNum = [item['rxnNum'] for item in self.ax[1].item['history_data']] + + if rxnHist[-1] in histRxnNum: # if matching rxnNum, replace that + n = histRxnNum.index(rxnHist[-1]) + else: + firstNone = next((n for n, x in enumerate(histRxnNum) if x is None), None) + + if firstNone is not None: + n = firstNone + else: # if no matching rxnNums, replace differing rxnNum + s = set(histRxnNum) + n = [n for n, x in enumerate(rxnHist[:-numHist:-1]) if x not in s][0] + + hist = self.ax[1].item['history_data'][n] + hist['rxnNum'] = rxnHist[-1] + hist['line'].set_xdata(self.ax[1].item['sim_data'].get_xdata()) + hist['line'].set_ydata(self.ax[1].item['sim_data'].get_ydata()) + + +class Sim_Explorer_Plot(Base_Plot): + def __init__(self, parent, widget, mpl_layout): + super().__init__(parent, widget, mpl_layout) + + def create_canvas(self): + self.ax = [] + self.ax.append(self.fig.add_subplot(1,1,1)) + self.ax.append(self.ax[0].twinx()) + self.ax[0].set_zorder(1) + self.ax[1].set_zorder(0) # put secondary axis behind primary + + max_lines = parent.sim_explorer.max_history + 1 + color = [plt.rcParams['axes.prop_cycle'].by_key()['color'], + plt.rcParams['axes.prop_cycle'].by_key()['color']] + for n in range(3): + color[1].append(color[1].pop(0)) + # color = mpl.cm.jet(np.linspace(0.05, 0.95, max_lines)[::-1]) + ls = ['-', '--'] + for n, ax in enumerate(self.ax): + ax.item = {'property': [], 'legend': []} + for i in range(max_lines): + ax.item['property'].append(ax.add_line(mpl.lines.Line2D([],[], ls=ls[n], c=color[n][i]))) + + # Create canvas from Base + super().create_canvas() + self.toggle_y2_axis(show_y2=False) + + def toggle_y2_axis(self, show_y2=False): + if show_y2: + self.ax[1].get_yaxis().set_visible(True) + self.fig.subplots_adjust(left=0.06, bottom=0.05, right=0.94, + top=0.97, hspace=0, wspace=0.12) + else: + self.ax[1].get_yaxis().set_visible(False) + self.fig.subplots_adjust(left=0.06, bottom=0.05, right=0.98, + top=0.97, hspace=0, wspace=0.12) + + def update(self, data, labels=[], update_lim=True): + def set_xy(line, x, y): + line.set_xdata(x) + line.set_ydata(y) + + legend_loc = {'y': 'upper left', 'y2': 'upper right'} + # if reason: + # self.clear_plot() + # return + for n, key in enumerate(data): + axisData = data[key] + if n == 0: + xData = axisData[0] # if x axis is data set it and continue to y axes + continue + + label = labels[key] + axes = self.ax[n-1] + + # clear lines, labels and legend + if isinstance(axes.get_legend(), mpl.legend.Legend): # if legend exists, remove it + leg = axes.get_legend() + legend_loc[key] = leg._loc + leg.remove() + for line in axes.item['property']: # clear lines and labels + set_xy(line, [], []) + line.set_label('') + + for i, yData in enumerate(axisData): # update lines, won't update if empty list + set_xy(axes.item['property'][i], xData, yData) + if len(label) > 1: + axes.item['property'][i].set_label(label[i]) + + if len(label) > 1: + leg = axes.legend(loc=legend_loc[key]) + leg._draggable = DraggableLegend(self, leg, use_blit=True, update='loc') + if n == 2: # if legend is on secondary y plot, set click passthrough + Matplotlib_Click_Passthrough(leg) + + if n == 2: # resize if y2 shown + if np.size(axisData) > 0: + self.toggle_y2_axis(show_y2=True) + else: + self.toggle_y2_axis(show_y2=False) + + if update_lim: # update limits + self.update_xylim(axes) + + def _get_data(self, axes): + # get experimental data for axes + data = {'x': [], 'y': []} + if 'property' in axes.item: + data['x'] = axes.item['property'][0].get_xdata() # xdata always the same + for line in axes.item['property']: + data['y'] = np.append(data['y'], line.get_ydata()) # combine all lines on y + + return data + + +class Optimization_Plot(Base_Plot): + def __init__(self, parent, widget, mpl_layout): + super().__init__(parent, widget, mpl_layout) + + self.kde = KernelDensity(kernel='gaussian', bandwidth=1, rtol=1E-4) + # self.kde = KernelDensity(kernel='epanechnikov', bandwidth=1, rtol=1E-4) + + # FOR TESTING + self.resid = [-5.0978353223E-06, -5.1353181518E-06, -4.2204915790E-06, -4.4650813208E-06, -3.4848230945E-06, -3.5958056172E-06, -2.6862486061E-06, -1.1648507969E-06, -3.1188520844E-06, -4.5290841884E-06, -2.4663129888E-06, -3.0614163658E-06, -3.3170411993E-06, -2.3583336929E-07, -3.5739592182E-07, -3.0004969336E-06, -3.8053645570E-06, -4.4068867618E-06, 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self.update(self.resid) + + def create_canvas(self): + self.ax = [] + + ## Set left (QQ) plot ## + self.ax.append(self.fig.add_subplot(1,2,1)) + self.ax[0].item = {} + self.ax[0].item['data'] = self.ax[0].scatter([],[], color='0', facecolors='0', + linewidth=0.5, alpha = 0.85) + self.ax[0].item['ref_line'] = self.ax[0].add_line(mpl.lines.Line2D([],[], c = '#800000', zorder=1)) + + self.ax[0].text(.5,1.03,'QQ-Plot of Residuals', fontsize='large', + horizontalalignment='center', verticalalignment='top', transform=self.ax[0].transAxes) + + self.fig.subplots_adjust(left=0.06, bottom=0.05, right=0.98, + top=0.965, hspace=0, wspace=0.12) + + ## Set right (density) plot ## + self.ax.append(self.fig.add_subplot(1,2,2)) + self.ax[1].item = {} + + self.ax[1].item['density'] = [] + for i in range(3): + line = self.ax[1].add_line(mpl.lines.Line2D([],[], alpha=0.5)) + self.ax[1].item['density'].append(line) + + self.ax[1].item['outlier_l'] = [] + for i in range(2): + self.ax[1].item['outlier_l'].append(self.ax[1].axvline(x=np.nan, ls='--', c = '#BF0000')) + + self.ax[1].text(.5,1.03,'Density Plot of Residuals', fontsize='large', + horizontalalignment='center', verticalalignment='top', transform=self.ax[1].transAxes) + + # Create canvas from Base + super().create_canvas() + + def update(self, data, update_lim=False): + def shape_data(t,x): return np.transpose(np.vstack((t, x))) + + def calc_density(x_grid, data): + + if isinstance(data, np.ndarray) and data.ndim == 1: + data = data[:, np.newaxis] + else: + data = np.array(data)[:, np.newaxis] + + stdev = np.std(data) + A = np.min([np.std(data), stats.iqr(data)/1.34]) # bandwidth is multiplied by std of sample + bw = 0.9*A*len(data)**(-1./(data.ndim-1+4)) + # bw = 1.6*A*len(data)**(-1./(data.ndim-1+4)) + # OoM_guess = np.floor(np.log10(bw)) + + # bandwidths = 10 ** np.linspace(OoM_guess-1, OoM_guess+1, 100) + # grid = GridSearchCV(self.kde, {'bandwidth': bandwidths}, cv=LeaveOneOut()) + # grid.fit(x_grid[:, None]) + # print(bw, grid.best_params_) + # bw = grid.best_params_['bandwidth'] + + self.kde.set_params(bandwidth = bw) + self.kde.fit(data) + # score_samples() returns the log-likelihood of the samples + log_pdf = self.kde.score_samples(x_grid[:, np.newaxis]) + density = np.exp(log_pdf) + ''' + dim = 1 + stdev = np.std(data) + A = np.min([np.std(data), stats.iqr(data)/1.34])/stdev # bandwidth is multiplied by std of sample + bw_method = 0.9*A*len(data)**(-1./(dim+4)) + density = stats.gaussian_kde(data, bw_method=bw_method)(x_grid) + ''' + return density + + from timeit import default_timer as timer + start = timer() + + # for shock in [0]: + # self.ax[0].add_line(mpl.lines.Line2D([],[], marker='$'+u'\u2195'+'$', + # markersize=12, markerfacecolor='#BF0000', markeredgecolor='None', linestyle='None', zorder=4)) + + # Update left plot + # self.ax[1].item['exp_data'].set_offsets(shape_data(t, data)) + # self.ax[1].item['cutoff_l'].set_xdata(t[start_ind]*np.ones((2,1))) + # self.ax[1].item['exp_data'].set_facecolor(np.char.mod('%f', 1-weights)) + + # Update right plot + x_grid = np.linspace(np.min(data), np.max(data), 500) + density = calc_density(x_grid, data) + self.ax[1].item['density'][0].set_xdata(x_grid) + self.ax[1].item['density'][0].set_ydata(density) + self.ax[1].fill_between(x_grid, 0, density, alpha=0.20) + + self.ax[1].set_xlim(x_grid[0], x_grid[-1]) + self.ax[1].set_ylim(np.min(density), np.max(density)*1.05) + + if update_lim: + self.update_xylim(self.ax[0]) + self.update_xylim(self.ax[1]) + + print('{:0.1f} us'.format((timer() - start)*1E3)) + + def clear_opt(self): + for line in self.ax[0].item['data']: # clear lines in QQ plot + line.set_xdata([]) + line.set_ydata([]) + + for line in self.ax[1].item['density'][1:]: # clear lines in density plot + line.set_xdata([]) + line.set_ydata([]) + + +class AbsoluteLogScale(mplscale.LogScale): + name = 'abslog' + + def __init__(self, axis, **kwargs): + super().__init__(axis, **kwargs) + + def get_transform(self): + return self.AbsLogTransform() + + class AbsLogTransform(mpl.transforms.Transform): + input_dims = 1 + output_dims = 1 + is_separable = True + + def __init__(self): + mpl.transforms.Transform.__init__(self) + + def transform_non_affine(self, a): + masked = np.ma.masked_where(a == 0, a) + if masked.mask.any(): + # ignore any divide by zero errors, 0 shouldn't exist due to mask + with np.errstate(divide='ignore'): + return np.log10(np.abs(masked)) + else: + return np.log10(np.abs(a)) + + def inverted(self): # link to inverted transform class + return AbsoluteLogScale.InvertedAbsLogTransform() + + class InvertedAbsLogTransform(mpl.transforms.Transform): + input_dims = 1 + output_dims = 1 + is_separable = True + + def __init__(self): + mpl.transforms.Transform.__init__(self) + + def transform_non_affine(self, a): + return np.power(10, a) + + def inverted(self): + return AbsoluteLogScale.AbsLogTransform() + + +class BiSymmetricLogScale(mplscale.ScaleBase): + name = 'bisymlog' + + def __init__(self, axis, **kwargs): + def isNum(s): + try: + float(s) + return True + except ValueError: + return False + + super().__init__(axis, **kwargs) + self.subs = np.arange(1, 10) + if 'C' in kwargs and isNum(kwargs['C']): # Maybe should check for a specific value? + self.set_C(float(kwargs['C'])) + else: + self.set_C(0) + + def get_transform(self): + return self.BiSymLogTransform(self.C) + + def set_C(self, C): + if C == 0: # Default C value + self.C = 1/np.log(1000) + else: + self.C = C + + def set_default_locators_and_formatters(self, axis): + class Locator(mpl.ticker.SymmetricalLogLocator): + def __init__(self, transform, C, subs=None): + if subs is None: + self._subs = None + else: + self._subs = subs + + self._base = transform.base + self.numticks = 'auto' + self.C = C + self.transform = transform.transform + self.inverse_transform = transform.inverted().transform + + def tick_values(self, vmin, vmax): + def OoM(x): + x[x==0] = np.nan + return np.floor(np.log10(np.abs(x))) + + if self.numticks == 'auto': + if self.axis is not None: + numticks = np.clip(self.axis.get_tick_space(), 2, 9) + else: + numticks = 9 + else: + numticks = self.numticks + + if vmax < vmin: + vmin, vmax = vmax, vmin + + vmin_scale = self.transform(vmin) + vmax_scale = self.transform(vmax) + + # quicker way would only operate on min, second point and max + scale_ticklocs = np.linspace(vmin_scale, vmax_scale, numticks) + raw_ticklocs = self.inverse_transform(scale_ticklocs) + raw_tick_OoM = OoM(raw_ticklocs) + + zero_OoM = np.nanmin(raw_tick_OoM) # nearest to zero + min_OoM = raw_tick_OoM[0] + max_OoM = raw_tick_OoM[-1] + min_dist = scale_ticklocs[2] - scale_ticklocs[1] + + if vmin <= 0 <= vmax: + if min_dist > self.transform(10**zero_OoM): + min_dist = self.inverse_transform(min_dist) + zero_OoM = np.round(np.log10(np.abs(min_dist))) + + if vmin == 0: + numdec = np.abs(max_OoM - 2*zero_OoM) + elif vmax == 0: + numdec = np.abs(min_OoM - 2*zero_OoM) + else: + numdec = np.abs(min_OoM + max_OoM - 2*zero_OoM) + + stride = 1 + while numdec // stride + 2 > numticks - 1: + stride += 1 + + if vmin < 0: + neg_dec = np.arange(zero_OoM, min_OoM + stride, stride) + neg_sign = np.ones_like(neg_dec)*-1 + idx_zero = len(neg_dec) + else: + neg_dec = [] + neg_sign = [] + idx_zero = 0 + + if vmax > 0: + pos_dec = np.arange(zero_OoM, max_OoM + stride, stride) + pos_sign = np.ones_like(pos_dec) + else: + pos_dec = [] + pos_sign = [] + idx_zero = len(neg_dec) + + decades = np.concatenate((neg_dec, pos_dec)) + sign = np.concatenate((neg_sign, pos_sign)) + + ticklocs = np.multiply(sign, np.power(10, decades)) + + # insert 0 + idx = ticklocs.searchsorted(0) + ticklocs = np.concatenate((ticklocs[:idx][::-1], [0], ticklocs[idx:])) + + else: + numdec = np.abs(max_OoM - min_OoM) + stride = 1 + while numdec // stride + 2 > numticks - 1: + stride += 1 + + sign = np.sign(vmin_scale) + + if sign == -1: + decades = np.arange(max_OoM, min_OoM + stride, stride) + else: + decades = np.arange(min_OoM, max_OoM + stride, stride) + + ticklocs = sign*np.power(10, decades) + + scale_ticklocs = self.transform(ticklocs) + diff = np.diff(scale_ticklocs) + n = 0 + for i in range(len(scale_ticklocs)-1): + if min_dist*0.25 > np.abs(diff[i]): + ticklocs = np.delete(ticklocs, n) + else: + n += 1 + + # Add the subticks if requested + if self._subs is None or stride != 1: + subs = np.array([1.0]) + else: + subs = np.asarray(self._subs) + + if len(subs) > 1 or subs[0] != 1.0: + decades = ticklocs + ticklocs = [] + for decade in decades: + if decade == 0: + ticklocs.append(decade) + else: + ticklocs.extend(subs*decade) + + return self.raise_if_exceeds(np.array(ticklocs)) + + axis.set_major_locator(Locator(self.get_transform(), self.C)) + axis.set_major_formatter(mpl.ticker.LogFormatterMathtext()) + axis.set_minor_locator(Locator(self.get_transform(), self.C, self.subs)) + axis.set_minor_formatter(mpl.ticker.NullFormatter()) + + class BiSymLogTransform(mpl.transforms.Transform): + input_dims = 1 + output_dims = 1 + is_separable = True + + def __init__(self, C, base=10): + mpl.transforms.Transform.__init__(self) + self.base = base + self.C = C + + def transform_non_affine(self, a): + return np.sign(a)*np.log10(1 + np.abs(a/self.C))/np.log10(self.base) + + def inverted(self): # link to inverted transform class + return BiSymmetricLogScale.InvertedBiSymLogTransform(self.C) + + class InvertedBiSymLogTransform(mpl.transforms.Transform): + input_dims = 1 + output_dims = 1 + is_separable = True + + def __init__(self, C, base=10): + mpl.transforms.Transform.__init__(self) + self.base = base + self.C = C + + def transform_non_affine(self, a): + return np.sign(a)*self.C*(-1 + np.power(self.base, np.abs(a))) + + def inverted(self): + return BiSymmetricLogScale.BiSymLogTransform(self.C) + + +class Matplotlib_Click_Passthrough(object): + def __init__(self, artists): + if not isinstance(artists, list): + artists = [artists] + self.artists = artists + artists[0].figure.canvas.mpl_connect('button_press_event', self) + + def __call__(self, event): + for artist in self.artists: + artist.pick(event) + + +class DraggableLegend(mpl.legend.DraggableLegend): + def __init__(self, parent, legend, use_blit=False, update='loc'): + super().__init__(legend, use_blit, update) + # print(self.parent) + + self.parent = parent + + self._animate_items = parent._animate_items + self._draw_items_artist = parent._draw_items_artist + self.set_background = parent.set_background + + def on_pick(self, evt): + if self._check_still_parented() and evt.artist == self.ref_artist: + self.parent.canvas.mpl_disconnect(self.parent._draw_event_signal) + + self.mouse_x = evt.mouseevent.x + self.mouse_y = evt.mouseevent.y + + self.got_artist = True + + if self._use_blit: + self._animate_items(True) # draw everything but the selected objects and store the pixel buffer + self._draw_items_artist() # redraw the changing objects + + self._c1 = self.canvas.mpl_connect('motion_notify_event', self.on_motion_blit) + else: + self._c1 = self.canvas.mpl_connect('motion_notify_event', self.on_motion) + + self.save_offset() + + def on_motion_blit(self, evt): + if self._check_still_parented() and self.got_artist: + dx = evt.x - self.mouse_x + dy = evt.y - self.mouse_y + self.update_offset(dx, dy) + self._draw_items_artist() + + def on_motion(self, evt): + if self._check_still_parented() and self.got_artist: + dx = evt.x - self.mouse_x + dy = evt.y - self.mouse_y + self.update_offset(dx, dy) + self.canvas.draw() + + def on_release(self, event): + if self._check_still_parented() and self.got_artist: + self.finalize_offset() + self.got_artist = False + self.canvas.mpl_disconnect(self._c1) + + if self._use_blit: + # reconnect _draw_event + draw_event_signal = lambda event: self.parent._draw_event(event) + self.parent._draw_event_signal = self.parent.canvas.mpl_connect( + 'draw_event', draw_event_signal) + # self.ref_artist.set_animated(False) + +class Draggable: + lock = None # only one can be animated at a time + def __init__(self, parent, obj, update_fcn): + self.parent = parent # this is a local parent (the plot) + self.dr_obj = obj + self.canvas = parent.canvas + self.ax = parent.ax + + self.update_fcn = update_fcn + self._animate_items = parent._animate_items + self._draw_items_artist = parent._draw_items_artist + self.set_background = parent.set_background + + self.press = None + + self.connect() + + def connect(self): + 'connect to all the events we need' + self.cidpress = self.parent.canvas.mpl_connect( + 'button_press_event', lambda event: self._on_press(event)) + self.cidrelease = self.parent.canvas.mpl_connect( + 'button_release_event', lambda event: self._on_release(event)) + self.cidmotion = self.parent.canvas.mpl_connect( + 'motion_notify_event', lambda event: self._on_motion(event)) + + def _on_press(self, event): + 'on button press we will see if the mouse is over us and store some data' + if event.inaxes != self.dr_obj.axes: return + if Draggable.lock is not None: return + contains, attrd = self.dr_obj.contains(event) + if not contains: return + + # disconnect _draw_event + parent = self.parent + parent.canvas.mpl_disconnect(parent._draw_event_signal) + + x0 = self.dr_obj.get_xdata() + y0 = self.dr_obj.get_ydata() + self.press = x0, y0, event.xdata, event.ydata + Draggable.lock = self + + self._animate_items(True) # draw everything but the selected objects and store the pixel buffer + # self.canvas.draw() + # self.set_background() # this is causing blank background on press if no movement + self._draw_items_artist() # redraw the changing objects + + def _on_motion(self, event): + 'on motion we will move the line if the mouse is over us' + if Draggable.lock is not self: + return + if event.inaxes != self.dr_obj.axes: return + x0, y0, xpress, ypress = self.press + dx = event.xdata - xpress + dy = event.ydata - ypress + xnew = x0+dx + ynew = y0+dy + + self.update_fcn([x0, y0, xpress, ypress, xnew, ynew]) + self._draw_items_artist() + + def _on_release(self, event): + 'on release we reset the press data' + if Draggable.lock is not self: + return + + self.press = None + Draggable.lock = None + + # reconnect _draw_event + parent = self.parent + draw_event_signal = lambda event: parent._draw_event(event) + parent._draw_event_signal = parent.canvas.mpl_connect('draw_event', draw_event_signal) + + def disconnect(self): + 'disconnect all the stored connection ids' + self.parent.canvas.mpl_disconnect(self.cidpress) + self.parent.canvas.mpl_disconnect(self.cidrelease) + self.parent.canvas.mpl_disconnect(self.cidmotion) \ No newline at end of file diff --git a/src/plot.py b/Development/Random Testing/threaded_plot.py similarity index 67% rename from src/plot.py rename to Development/Random Testing/threaded_plot.py index 04cf00b..bd96cc9 100644 --- a/src/plot.py +++ b/Development/Random Testing/threaded_plot.py @@ -1,34 +1,150 @@ -# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC -# and licensed under BSD-3-Clause. See License.txt in the top-level -# directory for license and copyright information. - import numpy as np from scipy import stats from tabulate import tabulate from copy import deepcopy -import re, colors - +import re import matplotlib as mpl -# mpl.use("module://mplcairo.qt") # This implements mplcairo, faster/more accurate. Issues with other OSes? - -from matplotlib import scale as mplscale, figure as mplfigure +import matplotlib.pyplot as plt from matplotlib.backend_bases import key_press_handler - -# This should make plotting backend qt binding indifferent -from matplotlib.backends.qt_compat import is_pyqt5 -if is_pyqt5(): - from matplotlib.backends.backend_qt5agg import ( - FigureCanvas, NavigationToolbar2QT as NavigationToolbar) -else: - from matplotlib.backends.backend_qt4agg import ( - FigureCanvas, NavigationToolbar2QT as NavigationToolbar) - +from matplotlib import scale as mplscale +from matplotlib import figure as mplfigure +from matplotlib.backends.backend_qt5agg import FigureCanvas, NavigationToolbar2QT +from qtpy.QtCore import QObject, QRunnable, pyqtSignal, pyqtSlot from qtpy.QtWidgets import QMenu, QAction from qtpy import QtCore, QtGui -import plot_widget +colormap = ["#000000", "#FFFF00", "#1CE6FF", "#FF34FF", "#FF4A46", "#008941", "#006FA6", "#A30059", + "#FFDBE5", "#7A4900", "#0000A6", "#63FFAC", "#B79762", "#004D43", "#8FB0FF", "#997D87", + "#5A0007", "#809693", "#FEFFE6", "#1B4400", "#4FC601", "#3B5DFF", "#4A3B53", "#FF2F80", + "#61615A", "#BA0900", "#6B7900", "#00C2A0", "#FFAA92", "#FF90C9", "#B903AA", "#D16100", + "#DDEFFF", "#000035", "#7B4F4B", "#A1C299", "#300018", "#0AA6D8", "#013349", "#00846F", + "#372101", "#FFB500", "#C2FFED", "#A079BF", "#CC0744", "#C0B9B2", "#C2FF99", "#001E09", + "#00489C", "#6F0062", "#0CBD66", "#EEC3FF", "#456D75", "#B77B68", "#7A87A1", "#788D66", + "#885578", "#FAD09F", "#FF8A9A", "#D157A0", "#BEC459", "#456648", "#0086ED", "#886F4C", + "#34362D", "#B4A8BD", "#00A6AA", "#452C2C", "#636375", "#A3C8C9", "#FF913F", "#938A81", + "#575329", "#00FECF", "#B05B6F", "#8CD0FF", "#3B9700", "#04F757", "#C8A1A1", "#1E6E00", + "#7900D7", "#A77500", "#6367A9", "#A05837", "#6B002C", "#772600", "#D790FF", "#9B9700", + "#549E79", "#FFF69F", "#201625", "#72418F", "#BC23FF", "#99ADC0", "#3A2465", "#922329", + "#5B4534", "#FDE8DC", "#404E55", "#0089A3", "#CB7E98", "#A4E804", "#324E72", "#6A3A4C", + "#83AB58", "#001C1E", "#D1F7CE", "#004B28", "#C8D0F6", "#A3A489", "#806C66", "#222800", + "#BF5650", "#E83000", "#66796D", "#DA007C", "#FF1A59", "#8ADBB4", "#1E0200", "#5B4E51", + "#C895C5", "#320033", "#FF6832", "#66E1D3", "#CFCDAC", "#D0AC94", "#7ED379", "#012C58", + "#7A7BFF", "#D68E01", "#353339", "#78AFA1", "#FEB2C6", "#75797C", "#837393", "#943A4D", + "#B5F4FF", "#D2DCD5", "#9556BD", "#6A714A", "#001325", "#02525F", "#0AA3F7", "#E98176", + "#DBD5DD", "#5EBCD1", "#3D4F44", "#7E6405", "#02684E", "#962B75", "#8D8546", "#9695C5", + "#E773CE", "#D86A78", "#3E89BE", "#CA834E", "#518A87", "#5B113C", "#55813B", "#E704C4", + "#00005F", "#A97399", "#4B8160", "#59738A", "#FF5DA7", "#F7C9BF", "#643127", "#513A01", + "#6B94AA", "#51A058", "#A45B02", "#1D1702", "#E20027", "#E7AB63", "#4C6001", "#9C6966", + "#64547B", "#97979E", "#006A66", "#391406", "#F4D749", "#0045D2", "#006C31", "#DDB6D0", + "#7C6571", "#9FB2A4", "#00D891", "#15A08A", "#BC65E9", "#FFFFFE", "#C6DC99", "#203B3C", + "#671190", "#6B3A64", "#F5E1FF", "#FFA0F2", "#CCAA35", "#374527", "#8BB400", "#797868", + "#C6005A", "#3B000A", "#C86240", "#29607C", "#402334", "#7D5A44", "#CCB87C", "#B88183", + "#AA5199", "#B5D6C3", "#A38469", "#9F94F0", "#A74571", "#B894A6", "#71BB8C", "#00B433", + "#789EC9", "#6D80BA", "#953F00", "#5EFF03", "#E4FFFC", "#1BE177", "#BCB1E5", "#76912F", + "#003109", "#0060CD", "#D20096", "#895563", "#29201D", "#5B3213", "#A76F42", "#89412E", + "#1A3A2A", "#494B5A", "#A88C85", "#F4ABAA", "#A3F3AB", "#00C6C8", "#EA8B66", "#958A9F", + "#BDC9D2", "#9FA064", "#BE4700", "#658188", "#83A485", "#453C23", "#47675D", "#3A3F00", + "#061203", "#DFFB71", "#868E7E", "#98D058", "#6C8F7D", "#D7BFC2", "#3C3E6E", "#D83D66", + "#2F5D9B", "#6C5E46", "#D25B88", "#5B656C", "#00B57F", "#545C46", "#866097", "#365D25", + "#252F99", "#00CCFF", "#674E60", "#FC009C", "#92896B", "#1E2324", "#DEC9B2", "#9D4948", + "#85ABB4", "#342142", "#D09685", "#A4ACAC", "#00FFFF", "#AE9C86", "#742A33", "#0E72C5", + "#AFD8EC", "#C064B9", "#91028C", "#FEEDBF", "#FFB789", "#9CB8E4", "#AFFFD1", "#2A364C", + "#4F4A43", "#647095", "#34BBFF", "#807781", "#920003", "#B3A5A7", "#018615", "#F1FFC8", + "#976F5C", "#FF3BC1", "#FF5F6B", "#077D84", "#F56D93", "#5771DA", "#4E1E2A", "#830055", + "#02D346", "#BE452D", "#00905E", "#BE0028", "#6E96E3", "#007699", "#FEC96D", "#9C6A7D", + "#3FA1B8", "#893DE3", "#79B4D6", "#7FD4D9", "#6751BB", "#B28D2D", "#E27A05", "#DD9CB8", + "#AABC7A", "#980034", "#561A02", "#8F7F00", "#635000", "#CD7DAE", "#8A5E2D", "#FFB3E1", + "#6B6466", "#C6D300", "#0100E2", "#88EC69", "#8FCCBE", "#21001C", "#511F4D", "#E3F6E3", + "#FF8EB1", "#6B4F29", "#A37F46", "#6A5950", "#1F2A1A", "#04784D", "#101835", "#E6E0D0", + "#FF74FE", "#00A45F", "#8F5DF8", "#4B0059", "#412F23", "#D8939E", "#DB9D72", "#604143", + "#B5BACE", "#989EB7", "#D2C4DB", "#A587AF", "#77D796", "#7F8C94", "#FF9B03", "#555196", + "#31DDAE", "#74B671", "#802647", "#2A373F", "#014A68", "#696628", "#4C7B6D", "#002C27", + "#7A4522", "#3B5859", "#E5D381", "#FFF3FF", "#679FA0", "#261300", "#2C5742", "#9131AF", + "#AF5D88", "#C7706A", "#61AB1F", "#8CF2D4", "#C5D9B8", "#9FFFFB", "#BF45CC", "#493941", + "#863B60", "#B90076", "#003177", "#C582D2", "#C1B394", "#602B70", "#887868", "#BABFB0", + "#030012", "#D1ACFE", "#7FDEFE", "#4B5C71", "#A3A097", "#E66D53", "#637B5D", "#92BEA5", + "#00F8B3", "#BEDDFF", "#3DB5A7", "#DD3248", "#B6E4DE", "#427745", "#598C5A", "#B94C59", + "#8181D5", "#94888B", "#FED6BD", "#536D31", "#6EFF92", "#E4E8FF", "#20E200", "#FFD0F2", + "#4C83A1", "#BD7322", "#915C4E", "#8C4787", "#025117", "#A2AA45", "#2D1B21", "#A9DDB0", + "#FF4F78", "#528500", "#009A2E", "#17FCE4", "#71555A", "#525D82", "#00195A", "#967874", + "#555558", "#0B212C", "#1E202B", "#EFBFC4", "#6F9755", "#6F7586", "#501D1D", "#372D00", + "#741D16", "#5EB393", "#B5B400", "#DD4A38", "#363DFF", "#AD6552", "#6635AF", "#836BBA", + "#98AA7F", "#464836", "#322C3E", "#7CB9BA", "#5B6965", "#707D3D", "#7A001D", "#6E4636", + "#443A38", "#AE81FF", "#489079", "#897334", "#009087", "#DA713C", "#361618", "#FF6F01", + "#006679", "#370E77", "#4B3A83", "#C9E2E6", "#C44170", "#FF4526", "#73BE54", "#C4DF72", + "#ADFF60", "#00447D", "#DCCEC9", "#BD9479", "#656E5B", "#EC5200", "#FF6EC2", "#7A617E", + "#DDAEA2", "#77837F", "#A53327", "#608EFF", "#B599D7", "#A50149", "#4E0025", "#C9B1A9", + "#03919A", "#1B2A25", "#E500F1", "#982E0B", "#B67180", "#E05859", "#006039", "#578F9B", + "#305230", "#CE934C", "#B3C2BE", "#C0BAC0", "#B506D3", "#170C10", "#4C534F", "#224451", + "#3E4141", "#78726D", "#B6602B", "#200441", "#DDB588", "#497200", "#C5AAB6", "#033C61", + "#71B2F5", "#A9E088", "#4979B0", "#A2C3DF", "#784149", "#2D2B17", "#3E0E2F", "#57344C", + "#0091BE", "#E451D1", "#4B4B6A", "#5C011A", "#7C8060", "#FF9491", "#4C325D", "#005C8B", + "#E5FDA4", "#68D1B6", "#032641", "#140023", "#8683A9", "#CFFF00", "#A72C3E", "#34475A", + "#B1BB9A", "#B4A04F", "#8D918E", "#A168A6", "#813D3A", "#425218", "#DA8386", "#776133", + "#563930", "#8498AE", "#90C1D3", "#B5666B", "#9B585E", "#856465", "#AD7C90", "#E2BC00", + "#E3AAE0", "#B2C2FE", "#FD0039", "#009B75", "#FFF46D", "#E87EAC", "#DFE3E6", "#848590", + "#AA9297", "#83A193", "#577977", "#3E7158", "#C64289", "#EA0072", "#C4A8CB", "#55C899", + "#E78FCF", "#004547", "#F6E2E3", "#966716", "#378FDB", "#435E6A", "#DA0004", "#1B000F", + "#5B9C8F", "#6E2B52", "#011115", "#E3E8C4", "#AE3B85", "#EA1CA9", "#FF9E6B", "#457D8B", + "#92678B", "#00CDBB", "#9CCC04", "#002E38", "#96C57F", "#CFF6B4", "#492818", "#766E52", + "#20370E", "#E3D19F", "#2E3C30", "#B2EACE", "#F3BDA4", "#A24E3D", "#976FD9", "#8C9FA8", + "#7C2B73", "#4E5F37", "#5D5462", "#90956F", "#6AA776", "#DBCBF6", "#DA71FF", "#987C95", + "#52323C", "#BB3C42", "#584D39", "#4FC15F", "#A2B9C1", "#79DB21", "#1D5958", "#BD744E", + "#160B00", "#20221A", "#6B8295", "#00E0E4", "#102401", "#1B782A", "#DAA9B5", "#B0415D", + "#859253", "#97A094", "#06E3C4", "#47688C", "#7C6755", "#075C00", "#7560D5", "#7D9F00", + "#C36D96", "#4D913E", "#5F4276", "#FCE4C8", "#303052", "#4F381B", "#E5A532", "#706690", + "#AA9A92", "#237363", "#73013E", "#FF9079", "#A79A74", "#029BDB", "#FF0169", "#C7D2E7", + "#CA8869", "#80FFCD", "#BB1F69", "#90B0AB", "#7D74A9", "#FCC7DB", "#99375B", "#00AB4D", + "#ABAED1", "#BE9D91", "#E6E5A7", "#332C22", "#DD587B", "#F5FFF7", "#5D3033", "#6D3800", + "#FF0020", "#B57BB3", "#D7FFE6", "#C535A9", "#260009", "#6A8781", "#A8ABB4", "#D45262", + "#794B61", "#4621B2", "#8DA4DB", "#C7C890", "#6FE9AD", "#A243A7", "#B2B081", "#181B00", + "#286154", "#4CA43B", "#6A9573", "#A8441D", "#5C727B", "#738671", "#D0CFCB", "#897B77", + "#1F3F22", "#4145A7", "#DA9894", "#A1757A", "#63243C", "#ADAAFF", "#00CDE2", "#DDBC62", + "#698EB1", "#208462", "#00B7E0", "#614A44", "#9BBB57", "#7A5C54", "#857A50", "#766B7E", + "#014833", "#FF8347", "#7A8EBA", "#274740", "#946444", "#EBD8E6", "#646241", "#373917", + "#6AD450", "#81817B", "#D499E3", "#979440", "#011A12", "#526554", "#B5885C", "#A499A5", + "#03AD89", "#B3008B", "#E3C4B5", "#96531F", "#867175", "#74569E", "#617D9F", "#E70452", + "#067EAF", "#A697B6", "#B787A8", "#9CFF93", "#311D19", "#3A9459", "#6E746E", "#B0C5AE", + "#84EDF7", "#ED3488", "#754C78", "#384644", "#C7847B", "#00B6C5", "#7FA670", "#C1AF9E", + "#2A7FFF", "#72A58C", "#FFC07F", "#9DEBDD", "#D97C8E", "#7E7C93", "#62E674", "#B5639E", + "#FFA861", "#C2A580", "#8D9C83", "#B70546", "#372B2E", "#0098FF", "#985975", "#20204C", + "#FF6C60", "#445083", "#8502AA", "#72361F", "#9676A3", "#484449", "#CED6C2", "#3B164A", + "#CCA763", "#2C7F77", "#02227B", "#A37E6F", "#CDE6DC", "#CDFFFB", "#BE811A", "#F77183", + "#EDE6E2", "#CDC6B4", "#FFE09E", "#3A7271", "#FF7B59", "#4E4E01", "#4AC684", "#8BC891", + "#BC8A96", "#CF6353", "#DCDE5C", "#5EAADD", "#F6A0AD", "#E269AA", "#A3DAE4", "#436E83", + "#002E17", "#ECFBFF", "#A1C2B6", "#50003F", "#71695B", "#67C4BB", "#536EFF", "#5D5A48", + "#890039", "#969381", "#371521", "#5E4665", "#AA62C3", "#8D6F81", "#2C6135", "#410601", + "#564620", "#E69034", "#6DA6BD", "#E58E56", "#E3A68B", "#48B176", "#D27D67", "#B5B268", + "#7F8427", "#FF84E6", "#435740", "#EAE408", "#F4F5FF", "#325800", "#4B6BA5", "#ADCEFF", + "#9B8ACC", "#885138", "#5875C1", "#7E7311", "#FEA5CA", "#9F8B5B", "#A55B54", "#89006A", + "#AF756F", "#2A2000", "#576E4A", "#7F9EFF", "#7499A1", "#FFB550", "#00011E", "#D1511C", + "#688151", "#BC908A", "#78C8EB", "#8502FF", "#483D30", "#C42221", "#5EA7FF", "#785715", + "#0CEA91", "#FFFAED", "#B3AF9D", "#3E3D52", "#5A9BC2", "#9C2F90", "#8D5700", "#ADD79C", + "#00768B", "#337D00", "#C59700", "#3156DC", "#944575", "#ECFFDC", "#D24CB2", "#97703C", + "#4C257F", "#9E0366", "#88FFEC", "#B56481", "#396D2B", "#56735F", "#988376", "#9BB195", + "#A9795C", "#E4C5D3", "#9F4F67", "#1E2B39", "#664327", "#AFCE78", "#322EDF", "#86B487", + "#C23000", "#ABE86B", "#96656D", "#250E35", "#A60019", "#0080CF", "#CAEFFF", "#323F61", + "#A449DC", "#6A9D3B", "#FF5AE4", "#636A01", "#D16CDA", "#736060", "#FFBAAD", "#D369B4", + "#FFDED6", "#6C6D74", "#927D5E", "#845D70", "#5B62C1", "#2F4A36", "#E45F35", "#FF3B53", + "#AC84DD", "#762988", "#70EC98", "#408543", "#2C3533", "#2E182D", "#323925", "#19181B", + "#2F2E2C", "#023C32", "#9B9EE2", "#58AFAD", "#5C424D", "#7AC5A6", "#685D75", "#B9BCBD", + "#834357", "#1A7B42", "#2E57AA", "#E55199", "#316E47", "#CD00C5", "#6A004D", "#7FBBEC", + "#F35691", "#D7C54A", "#62ACB7", "#CBA1BC", "#A28A9A", "#6C3F3B", "#FFE47D", "#DCBAE3", + "#5F816D", "#3A404A", "#7DBF32", "#E6ECDC", "#852C19", "#285366", "#B8CB9C", "#0E0D00", + "#4B5D56", "#6B543F", "#E27172", "#0568EC", "#2EB500", "#D21656", "#EFAFFF", "#682021", + "#2D2011", "#DA4CFF", "#70968E", "#FF7B7D", "#4A1930", "#E8C282", "#E7DBBC", "#A68486", + "#1F263C", "#36574E", "#52CE79", "#ADAAA9", "#8A9F45", "#6542D2", "#00FB8C", "#5D697B", + "#CCD27F", "#94A5A1", "#790229", "#E383E6", "#7EA4C1", "#4E4452", "#4B2C00", "#620B70", + "#314C1E", "#874AA6", "#E30091", "#66460A", "#EB9A8B", "#EAC3A3", "#98EAB3", "#AB9180", + "#B8552F", "#1A2B2F", "#94DDC5", "#9D8C76", "#9C8333", "#94A9C9", "#392935", "#8C675E", + "#CCE93A", "#917100", "#01400B", "#449896", "#1CA370", "#E08DA7", "#8B4A4E", "#667776", + "#4692AD", "#67BDA8", "#69255C", "#D3BFFF", "#4A5132", "#7E9285", "#77733C", "#E7A0CC", + "#51A288", "#2C656A", "#4D5C5E", "#C9403A", "#DDD7F3", "#005844", "#B4A200", "#488F69", + "#858182", "#D4E9B9", "#3D7397", "#CAE8CE", "#D60034", "#AA6746", "#9E5585", "#BA6200"] + +for i in range(4): # really lazy way to reorder this list rather than edit it + colormap.append(colormap.pop(1)) -colormap = colors.colormap(reorder_from=1, num_shift=4) class All_Plots: # container to hold all plots def __init__(self, main): global parent @@ -38,12 +154,10 @@ def __init__(self, main): self.signal = Signal_Plot(parent, parent.signal_plot_widget, parent.mpl_signal) self.sim_explorer = Sim_Explorer_Plot(parent, parent.sim_explorer_plot_widget, parent.mpl_sim_explorer) self.opt = Optimization_Plot(parent, parent.opt_plot_widget, parent.mpl_opt) - - self.observable_widget = plot_widget.Observable_Widgets(parent) - -class Base_Plot(QtCore.QObject): + + +class Base_Plot: def __init__(self, parent, widget, mpl_layout): - super().__init__(parent) self.widget = widget self.mpl_layout = mpl_layout self.fig = mplfigure.Figure() @@ -165,18 +279,15 @@ def set_ylim(self, axes, y): if ylim != axes.get_ylim(): # if ylim changes, update axes.set_ylim(ylim) - def update_xylim(self, axes, xlim=[], ylim=[]): + def update_xylim(self, axes): data = self._get_data(axes) # on creation, there is no data, don't update if np.shape(data['x'])[0] < 2 or np.shape(data['y'])[0] < 2: return - for (axis, lim) in zip(['x', 'y'], [xlim, ylim]): - if len(lim) == 0: - eval('self.set_' + axis + 'lim(axes, data["' + axis + '"])') - else: - eval('axes.set_' + axis + 'lim(lim)') + self.set_ylim(axes, data['y']) + self.set_xlim(axes, data['x']) self._draw_event() # force a draw def _get_data(self, axes): # NOT Generic @@ -187,39 +298,38 @@ def _get_data(self, axes): # NOT Generic if np.shape(data_plot)[1] > 1: data['x'] = data_plot[0,:] data['y'] = data_plot[1,:] - - # append sim_x if it exists - if 'sim_data' in axes.item and hasattr(axes.item['sim_data'], 'raw_data'): - if axes.item['sim_data'].raw_data.size > 0: - data['x'] = np.append(data['x'], axes.item['sim_data'].raw_data[:,0]) - - elif 'weight' in axes.item: - data['x'] = axes.item[name].get_xdata() - data['y'] = axes.item[name].get_ydata() - - elif any(key in axes.item for key in ['density', 'qq_data', 'sim_data']): - name = np.intersect1d(['density', 'qq_data'], list(axes.item.keys()))[0] - for n, coord in enumerate(['x', 'y']): - xyrange = np.array([]) - for item in axes.item[name]: - if name == 'qq_data': - coordData = item.get_offsets() - if coordData.size == 0: - continue - else: - coordData = coordData[:,n] - elif name == 'density': - coordData = eval('item.get_' + coord + 'data()') - - coordData = np.array(coordData)[np.isfinite(coordData)] - if coordData.size == 0: - continue - - xyrange = np.append(xyrange, [coordData.min(), coordData.max()]) - - xyrange = np.reshape(xyrange, (-1,2)) - data[coord] = [np.min(xyrange[:,0]), np.max(xyrange[:,1])] - + else: + for name in ['weight_l', 'density']: + if name in axes.item: + if isinstance(axes.item[name], list): + for coord in ['x', 'y']: + range = np.array([]) + for item in axes.item[name]: + if coord == 'x': + coordData = item.get_xdata() + elif coord == 'y': + coordData = item.get_ydata() + + coordData = np.array(coordData)[np.isfinite(coordData)] + if coordData.size == 0: + continue + + data_min = coordData.min() + data_max = coordData.max() + + if range.size == 0: + range = np.array([data_min, data_max]) + else: + if data_min < range[0]: + range[0] = data_min + if data_max > range[1]: + range[1] = data_max + + data[coord] = range + else: + data['x'] = axes.item[name].get_xdata() + data['y'] = axes.item[name].get_ydata() + return data def _set_scale(self, coord, type, event, update_xylim=False): @@ -228,7 +338,7 @@ def _set_scale(self, coord, type, event, update_xylim=False): # for axes in self.ax: # if axes == event or (hasattr(event, 'inaxes') and event.inaxes == axes): # break - + # Set scale menu boolean if coord == 'x': shared_axes = axes.get_shared_x_axes().get_siblings(axes) @@ -261,7 +371,7 @@ def _set_scale(self, coord, type, event, update_xylim=False): C = np.max([pos_range, neg_range]) else: C = np.abs(max_data-min_data) - C /= 5E2 # scaling factor, debating between 100, 500 and 1000 + C /= 5E2 # scaling factor, debating between 100 and 1000 str = 'axes.set_{0:s}scale("{1:s}", C={2:e})'.format(coord, 'bisymlog', C) @@ -322,24 +432,21 @@ def _draw_event(self, event=None): # After redraw (new/resizing window), obtai self._draw_items_artist() # self.canvas.draw_idle() # unnecessary? - def clear_plot(self, ignore=[], draw=True): + def clear_plot(self): for axis in self.ax: if axis.get_legend() is not None: axis.get_legend().remove() for item in axis.item.values(): if hasattr(item, 'set_offsets'): # clears all data points - if 'scatter' not in ignore: - item.set_offsets(([np.nan, np.nan])) + item.set_offsets(([np.nan, np.nan])) elif hasattr(item, 'set_xdata') and hasattr(item, 'set_ydata'): - if 'line' not in ignore: - item.set_xdata([np.nan, np.nan]) # clears all lines - item.set_ydata([np.nan, np.nan]) + item.set_xdata([np.nan]) # clears all lines + item.set_ydata([np.nan]) elif hasattr(item, 'set_text'): # clears all text boxes - if 'text' not in ignore: - item.set_text('') - if draw: - self._draw_event() + item.set_text('') + + self._draw_event() def click(self, event): if event.button == 3: # if right click @@ -371,7 +478,8 @@ def key_press(self, event): def NavigationToolbar(self, *args, **kwargs): ## Add toolbar ## - self.toolbar = CustomNavigationToolbar(self.canvas, self.widget, coordinates=True) + self.toolbar = NavigationToolbar2QT(self.canvas, self.widget, coordinates=True) + # print(self.toolbar.iteritems) self.mpl_layout.addWidget(self.toolbar) def _popup_menu(self, event): @@ -394,7 +502,7 @@ def _popup_menu(self, event): action.setEnabled(True) menu.addAction(action) action.setChecked(axes.scale[coord][type]) - fcn = lambda event, coord=coord, type=type: self._set_scale(coord, type, axes, True) + fcn = lambda bool, coord=coord, type=type: self._set_scale(coord, type, event, True) action.triggered.connect(fcn) # Create menu for AutoScale options X Y All @@ -475,7 +583,7 @@ def create_canvas(self): horizontalalignment='right', verticalalignment='top', transform=self.ax[0].transAxes) self.fig.subplots_adjust(left=0.06, bottom=0.065, right=0.98, - top=0.97, hspace=0, wspace=0.12) + top=0.98, hspace=0, wspace=0.12) # Create canvas from Base super().create_canvas() @@ -484,13 +592,13 @@ def create_canvas(self): draggable_items = [[0, 'start_divider'], [0, 'end_divider']] for pair in draggable_items: n, name = pair # n is the axis number, name is the item key - update_fcn = lambda x, y, name=name: self.draggable_update_fcn(name, x, y) + update_fcn = lambda press, name=name: self.draggable_update_fcn(name, press) self.ax[n].item[name].draggable = Draggable(self, self.ax[n].item[name], update_fcn) - def draggable_update_fcn(self, name, x, y): + def draggable_update_fcn(self, name, press): if parent.display_shock['raw_data'].size == 0: return - x0, xpress, xnew, xpressnew = x['0'], x['press'], x['new'], x['press_new'] - y0, ypress, ynew, ypressnew = y['0'], y['press'], y['new'], y['press_new'] + + x0, y0, xpress, ypress, xnew, ynew = press if name is 'start_divider': self.start_ind = np.argmin(np.abs(self.t - xnew)) @@ -619,20 +727,13 @@ def create_canvas(self): ## Set upper plots ## self.ax.append(self.fig.add_subplot(4,1,1)) self.ax[0].item = {} - self.ax[0].item['weight'] = self.ax[0].add_line(mpl.lines.Line2D([],[], c = '#800000', zorder=1)) - self.ax[0].item['weight_max'] = [self.ax[0].add_line(mpl.lines.Line2D([],[], marker='$'+u'\u2195'+'$', - markersize=12, markerfacecolor='#BF0000', markeredgecolor='None', linestyle='None', zorder=4))] - lines = {'weight_shift': {'marker': 'o', 'markersize': 7}, - 'weight_k': {'marker': '$'+'\u2194'+'$', 'markersize': 12}, - 'weight_min': {'marker': '$'+u'\u2195'+'$', 'markersize': 12}} - for name, attr in lines.items(): # TODO: Redo with fewer plots since Draggable does not forget point dragged - self.ax[0].item[name] = [] - for i in range(0, 2): - self.ax[0].item[name].append(self.ax[0].add_line(mpl.lines.Line2D([],[], marker=attr['marker'], - markersize=attr['markersize'], markerfacecolor='#BF0000', markeredgecolor='None', - linestyle='None', zorder=2))) - self.ax[0].item[name][-1].info = {'n': i} - + self.ax[0].item['weight_l'] = self.ax[0].add_line(mpl.lines.Line2D([],[], c = '#800000', zorder=1)) + self.ax[0].item['weight_shift'] = self.ax[0].add_line(mpl.lines.Line2D([],[], marker='o', markersize=7, + markerfacecolor='#BF0000', markeredgecolor='None', zorder=2)) + self.ax[0].item['weight_k'] = self.ax[0].add_line(mpl.lines.Line2D([],[], marker='$'+'\u2194'+'$', + markersize=12, markerfacecolor='#BF0000', markeredgecolor='None', linestyle='None', zorder=3)) + self.ax[0].item['weight_min'] = self.ax[0].add_line(mpl.lines.Line2D([],[], marker='$'+u'\u2195'+'$', + markersize=12, markerfacecolor='#BF0000', markeredgecolor='None', linestyle='None', zorder=4)) self.ax[0].item['sim_info_text'] = self.ax[0].text(.98,.92, '', fontsize=10, fontname='DejaVu Sans Mono', horizontalalignment='right', verticalalignment='top', transform=self.ax[0].transAxes) @@ -653,8 +754,9 @@ def create_canvas(self): self.ax[1].item['sim_data'] = self.ax[1].add_line(mpl.lines.Line2D([],[], c='#0C94FC')) self.ax[1].item['history_data'] = [] self.lastRxnNum = None + self.ax[1].item['cutoff_l'] = self.ax[1].axvline(x=1, ls='--', c = '#BF0000') - self.ax[1].text(.5,.98,'Observable', fontsize='large', + self.ax[1].text(.5,.98,'dρ/dx', fontsize='large', horizontalalignment='center', verticalalignment='top', transform=self.ax[1].transAxes) parent.rxn_change_history = [] @@ -673,18 +775,12 @@ def create_canvas(self): self._set_scale('y', 'abslog', self.ax[1]) # set Signal/SIM y axis to abslog # Add draggable lines - draggable_items = [[0, 'weight_shift'], [0, 'weight_k'], [0, 'weight_min'], - [1, 'sim_data']] + draggable_items = [[0, 'weight_shift'], [0, 'weight_k'], [0, 'weight_min'], + [1, 'cutoff_l'], [1, 'sim_data']] for pair in draggable_items: n, name = pair # n is the axis number, name is the item key - items = self.ax[n].item[name] - if not isinstance(items, list): # check if the type is a list - items = [self.ax[n].item[name]] - for item in items: - update_fcn = lambda x, y, item=item: self.draggable_update_fcn(item, x, y) - press_fcn = lambda x, y, item=item: self.draggable_press_fcn(item, x, y) - release_fcn = lambda item=item: self.draggable_release_fcn(item) - item.draggable = Draggable(self, item, update_fcn, press_fcn, release_fcn) + update_fcn = lambda press, name=name: self.draggable_update_fcn(name, press) + self.ax[n].item[name].draggable = Draggable(self, self.ax[n].item[name], update_fcn) def set_history_lines(self): old_num_hist_lines = len(self.ax[1].item['history_data']) @@ -705,71 +801,65 @@ def set_history_lines(self): if hasattr(self, 'canvas'): # this can be deleted after testing color changes self._draw_items_artist() - def draggable_press_fcn(self, item, x, y): - x0, xpress, xnew, xpressnew = x['0'], x['press'], x['new'], x['press_new'] - y0, ypress, ynew, ypressnew = y['0'], y['press'], y['new'], y['press_new'] - xy_data = item.get_xydata() - - distance_cmp = [] - for xy in xy_data: # calculate distance from press and points, don't need sqrt for comparison - distance_cmp.append((xy[0] - xpress)**2 + (xy[1] - ypress)**2) - - item.draggable.nearest_index = np.argmin(distance_cmp) # choose closest point to press - - def draggable_release_fcn(self, item): - item.draggable.nearest_index = 0 # reset nearest_index - - def draggable_update_fcn(self, item, x, y): - x = {key: np.array(val)/parent.var['reactor']['t_unit_conv'] for key, val in x.items()} # scale with unit choice - x0, xpress, xnew, xpressnew = x['0'], x['press'], x['new'], x['press_new'] - y0, ypress, ynew, ypressnew = y['0'], y['press'], y['new'], y['press_new'] + def draggable_update_fcn(self, name, press): + x0, y0, xpress, ypress, xnew, ynew = press exp_data = parent.display_shock['exp_data'] - if item is self.ax[1].item['sim_data']: + def setBoxValue(parent, object, value): + # set GUI value and temporarily turns box from sending signal + signal = eval('parent.' + object + '.blockSignals(True)') + eval('parent.' + object + '.setValue(value)') + eval('parent.' + object + '.blockSignals(False)') + + if name is 'cutoff_l': + exp_time = exp_data[:,0] + + xnew_closest_ind = np.argmin(np.abs(exp_time - xnew[0])) + + # Update ind box + setBoxValue(parent, 'start_ind_box', xnew_closest_ind) + + elif name is 'sim_data': time_offset = np.round(xnew[0]/0.01)*0.01 for box in parent.time_offset_box.twin: box.blockSignals(True) box.setValue(time_offset) box.blockSignals(False) - parent.var['time_offset'] = parent.time_offset_box.value()*parent.var['reactor']['t_unit_conv'] + parent.var['time_offset'] = parent.time_offset_box.value() parent.tree._copy_expanded_tab_rates() # update rates/time offset autocopy - self.update_sim(parent.SIM.independent_var, parent.SIM.observable) + self.update_sim(parent.SIM.t_lab, parent.SIM.drhodz) - elif item in self.ax[0].item['weight_shift']: - # shift must be within the experiment - n = item.info['n'] - exp_lim = np.array([exp_data[0,0], exp_data[-1,0]])/parent.var['reactor']['t_unit_conv'] - start = exp_lim[0] - if n == 0: # adjust limits - exp_lim[1] = parent.weight.boxes['weight_shift'][1].value() + start - 0.01 - else: - exp_lim[0] = parent.weight.boxes['weight_shift'][0].value() + start - 0.01 - if xnew < exp_lim[0]: - xnew = exp_lim[0] - elif xnew > exp_lim[1]: - xnew = exp_lim[1] + elif name is 'weight_shift': + # shift must be within the experiment + if xnew < exp_data[0,0]: + xnew = exp_data[0,0] + elif xnew > exp_data[-1,0]: + xnew = exp_data[-1,0] - weight_shift = xnew - start - parent.weight.boxes['weight_shift'][n].setValue(weight_shift) + weight_shift = xnew - exp_data[0,0] + setBoxValue(parent, 'weight_shift_box', weight_shift) - elif item in self.ax[0].item['weight_k']: # save n on press, erase on release - xy_data = item.get_xydata() - i = item.draggable.nearest_index - n = item.info['n'] + elif name is 'weight_k': + shift = exp_data[0,0] + parent.display_shock['weight_shift'] + + xy_data = self.ax[0].item['weight_k'].get_xydata() + distance_cmp = [] + for xy in xy_data: # calculate distance from press and points, don't need sqrt for comparison + distance_cmp.append((xy[0] - xpress)**2 + (xy[1] - ypress)**2) - shift = exp_data[0,0]/parent.var['reactor']['t_unit_conv'] + parent.display_shock['weight_shift'][n] + n = np.argmin(distance_cmp) # choose closest point to press # Calculate new sigma, shift - sigma or sigma - shift based on which point is selected - sigma_new = -((-1)**(i))*(xnew[i] - shift) + sigma_new = (-(-1)**(n))*(xnew[n] - shift) if sigma_new < 0: # Sigma must be greater than 0 - sigma_new = 0 + sigma_new = 0 # Let the GUI decide low end - parent.weight.boxes['weight_k'][n].setValue(sigma_new) + setBoxValue(parent, 'weight_k_box', sigma_new) - elif item in self.ax[0].item['weight_min']: + elif name is 'weight_min': xnew = x0 min_new = ynew # Must be greater than 0 and less than 0.99 @@ -778,7 +868,7 @@ def draggable_update_fcn(self, item, x, y): elif min_new > 1: min_new = 1 - parent.weight.boxes['weight_min'][1].setValue(min_new*100) + setBoxValue(parent, 'weight_min_box', min_new*100) # Update plot if data exists if exp_data.size > 0: @@ -798,42 +888,34 @@ def shape_data(t,x): return np.transpose(np.vstack((t, x))) t = parent.display_shock['exp_data'][:,0] data = parent.display_shock['exp_data'][:,1] - weight_shift = np.array(parent.display_shock['weight_shift'])*parent.var['reactor']['t_unit_conv'] - weight_k = np.array(parent.display_shock['weight_k'])*parent.var['reactor']['t_unit_conv'] + start_ind = parent.display_shock['start_ind'] + weight_shift = parent.display_shock['weight_shift'] + weight_k = parent.display_shock['weight_k'] weight_fcn = parent.series.weights + + mu = t[0] + weight_shift + sigma = [mu - weight_k, mu + weight_k] weights = parent.display_shock['weights'] = weight_fcn(t) # Update lower plot self.ax[1].item['exp_data'].set_offsets(shape_data(t, data)) + self.ax[1].item['cutoff_l'].set_xdata(t[start_ind]*np.ones((2,1))) self.ax[1].item['exp_data'].set_facecolor(np.char.mod('%f', 1-weights)) # Update upper plot - self.ax[0].item['weight'].set_xdata(t) - self.ax[0].item['weight'].set_ydata(weights) - - for i in range(0, 2): # TODO: need to intelligently reorder to fix draggable bug - mu = t[0] + weight_shift[i] - f_mu = weight_fcn([mu], calcIntegral=False) - sigma = np.sort(np.ones(2)*mu + np.array([1, -1])*weight_k[i]*(-1)**(i)) - f_sigma = weight_fcn(sigma, calcIntegral=False) - - if mu == sigma[0] and mu == sigma[1]: # this happens if growth rate is inf - f = weight_fcn(np.array([(1.0-1E-3), (1.0+1E-3)])*mu, calcIntegral=False) - - f_mu = np.mean(f) - perc = 0.1824 - f_sigma = [(1-perc)*f[0] + perc*f[1], perc*f[0] + (1-perc)*f[1]] - - self.ax[0].item['weight_shift'][i].set_xdata(mu) - self.ax[0].item['weight_shift'][i].set_ydata(f_mu) - - self.ax[0].item['weight_k'][i].set_xdata(sigma) - self.ax[0].item['weight_k'][i].set_ydata(f_sigma) - - x_weight_min = np.max(t)*0.95 # put arrow at 95% of x data - self.ax[0].item['weight_min'][i].set_xdata(x_weight_min) - self.ax[0].item['weight_min'][i].set_ydata(weight_fcn([x_weight_min], calcIntegral=False)) + self.ax[0].item['weight_l'].set_xdata(t) + self.ax[0].item['weight_l'].set_ydata(weights) + + self.ax[0].item['weight_shift'].set_xdata(mu) + self.ax[0].item['weight_shift'].set_ydata(weight_fcn([mu], removePreCutoff=False)) + + self.ax[0].item['weight_k'].set_xdata(sigma) + self.ax[0].item['weight_k'].set_ydata(weight_fcn(sigma, removePreCutoff=False)) + + x_weight_min = np.max(t)*0.95 # put arrow at 95% of x data + self.ax[0].item['weight_min'].set_xdata(x_weight_min) + self.ax[0].item['weight_min'].set_ydata(weight_fcn([x_weight_min], removePreCutoff=False)) self.update_info_text() @@ -846,11 +928,10 @@ def update_info_text(self, redraw=False): self._draw_items_artist() def clear_sim(self): - self.ax[1].item['sim_data'].raw_data = np.array([]) self.ax[1].item['sim_data'].set_xdata([]) self.ax[1].item['sim_data'].set_ydata([]) - def update_sim(self, t, observable, rxnChanged=False): + def update_sim(self, t, drhodz, rxnChanged=False): time_offset = parent.display_shock['time_offset'] exp_data = parent.display_shock['exp_data'] @@ -859,28 +940,15 @@ def update_sim(self, t, observable, rxnChanged=False): if len(self.ax[1].item['history_data']) > 0: self.update_history() - # logic to update lim - self.sim_update_lim = False - if hasattr(self.ax[1].item['sim_data'], 'raw_data'): - old_data = self.ax[1].item['sim_data'].raw_data - if old_data.size == 0 or old_data.ndim != 2 or old_data[-1,0] != t[-1]: - self.sim_update_lim = True - else: - self.sim_update_lim = True - - self.ax[1].item['sim_data'].raw_data = np.array([t, observable]).T self.ax[1].item['sim_data'].set_xdata(t + time_offset) - self.ax[1].item['sim_data'].set_ydata(observable) + self.ax[1].item['sim_data'].set_ydata(drhodz) - if exp_data.size == 0 and not np.isnan(t).any(): # if exp data doesn't exist rescale + if exp_data.size == 0: # if exp data doesn't exist rescale self.set_xlim(self.ax[1], [np.round(np.min(t))-1, np.round(np.max(t))+1]) - if np.count_nonzero(observable): # only update ylim if not all values are zero - self.set_ylim(self.ax[1], observable) + if np.count_nonzero(drhodz): # only update ylim if not all values are zero + self.set_ylim(self.ax[1], drhodz) - if self.sim_update_lim: - self.update_xylim(self.ax[1]) - else: - self._draw_items_artist() + self._draw_items_artist() def update_history(self): def reset_history_lines(line): @@ -935,8 +1003,8 @@ def create_canvas(self): self.ax[1].set_zorder(0) # put secondary axis behind primary max_lines = parent.sim_explorer.max_history + 1 - color = [mpl.rcParams['axes.prop_cycle'].by_key()['color'], - mpl.rcParams['axes.prop_cycle'].by_key()['color']] + color = [plt.rcParams['axes.prop_cycle'].by_key()['color'], + plt.rcParams['axes.prop_cycle'].by_key()['color']] for n in range(3): color[1].append(color[1].pop(0)) # color = mpl.cm.jet(np.linspace(0.05, 0.95, max_lines)[::-1]) @@ -960,7 +1028,7 @@ def toggle_y2_axis(self, show_y2=False): self.fig.subplots_adjust(left=0.06, bottom=0.065, right=0.98, top=0.97, hspace=0, wspace=0.12) - def update(self, data, labels=[], label_order=[], update_lim=True): + def update(self, data, labels=[], update_lim=True): def set_xy(line, x, y): line.set_xdata(x) line.set_ydata(y) @@ -993,9 +1061,7 @@ def set_xy(line, x, y): axes.item['property'][i].set_label(label[i]) if len(label) > 1: - order = label_order[key] # reorder legend by label_order - lines = np.array(axes.item['property']) - leg = axes.legend(lines[order], label[order], loc=legend_loc[key]) + leg = axes.legend(loc=legend_loc[key]) leg._draggable = DraggableLegend(self, leg, use_blit=True, update='loc') if n == 2: # if legend is on secondary y plot, set click passthrough Matplotlib_Click_Passthrough(leg) @@ -1024,6 +1090,7 @@ class Optimization_Plot(Base_Plot): def __init__(self, parent, widget, mpl_layout): super().__init__(parent, widget, mpl_layout) self.canvas.mpl_connect("motion_notify_event", self.hover) + self.threadpool = parent.threadpool def create_canvas(self): self.ax = [] @@ -1031,8 +1098,9 @@ def create_canvas(self): ## Set left (QQ) plot ## self.ax.append(self.fig.add_subplot(1,2,1)) self.ax[0].item = {} - self.ax[0].item['qq_data'] = [] - self.ax[0].item['ref_line'] = self.ax[0].add_line(mpl.lines.Line2D([],[], c=colormap[0], zorder=2)) + self.ax[0].item['data'] = self.ax[0].scatter([],[], color='0', facecolors='0', + linewidth=0.5, alpha = 0.85) + self.ax[0].item['ref_line'] = self.ax[0].add_line(mpl.lines.Line2D([],[], c = '#800000', zorder=1E100)) self.ax[0].text(.5,1.03,'QQ-Plot of Residuals', fontsize='large', horizontalalignment='center', verticalalignment='top', transform=self.ax[0].transAxes) @@ -1044,150 +1112,77 @@ def create_canvas(self): self.ax.append(self.fig.add_subplot(1,2,2)) self.ax[1].item = {} - self.ax[1].item['density'] = [self.ax[1].add_line(mpl.lines.Line2D([],[], - ls='-', c=colormap[0], zorder=3))] - - # add exp scatter/line plots - self.add_exp_plots() - self.ax[1].item['shade'] = [self.ax[1].fill_between([0, 0], 0, 0)] - - self.ax[1].item['annot'] = self.ax[1].annotate("", xy=(0,0), xytext=(-100,20), - textcoords="offset points", bbox=dict(boxstyle="round", fc="w"), - arrowprops=dict(arrowstyle="->"), zorder=10) - self.ax[1].item['annot'].set_visible(False) + self.ax[1].item['density'] = [self.ax[1].add_line(mpl.lines.Line2D([],[], c=colormap[0]))] + self.ax[1].item['shade'] = [] + for i in range(2): + self.add_density_line() + shaded = self.ax[1].fill_between([0, 0], 0, 0, color=colormap[i+1], alpha=0.20, zorder=i+1) + self.ax[1].item['shade'].append(shaded) self.ax[1].item['outlier_l'] = [] for i in range(2): - self.ax[1].item['outlier_l'].append(self.ax[1].axvline(x=np.nan, ls='--', c='k'))# c='#BF0000')) + self.ax[1].item['outlier_l'].append(self.ax[1].axvline(x=np.nan, ls='--', c = '#BF0000')) self.ax[1].text(.5,1.03,'Density Plot of Residuals', fontsize='large', horizontalalignment='center', verticalalignment='top', transform=self.ax[1].transAxes) - + + self.ax[1].item['annot'] = self.ax[1].annotate("", xy=(0,0), xytext=(-20,20), textcoords="offset points", + bbox=dict(boxstyle="round", fc="w"), + arrowprops=dict(arrowstyle="->")) + self.ax[1].item['annot'].set_visible(False) + # Create canvas from Base super().create_canvas() - def add_exp_plots(self): + def add_density_line(self): i = len(self.ax[1].item['density']) - - line = self.ax[1].add_line(mpl.lines.Line2D([],[], color=colormap[i+1], alpha=0.5, zorder=2)) - line.set_pickradius(line.get_pickradius()*2) + line = self.ax[1].add_line(mpl.lines.Line2D([],[], color=colormap[i+1], alpha=0.5, zorder=i+1)) self.ax[1].item['density'].append(line) - - scatter = self.ax[0].scatter([],[], color=colormap[i+1], facecolors=colormap[i+1], - s=16, linewidth=0.5, alpha = 0.85) - scatter.set_pickradius(scatter.get_pickradius()*2) - self.ax[0].item['qq_data'].append(scatter) + def update_annot(self, line, ind): + annot = self.ax[1].item['annot'] + x,y = line.get_data() + annot.xy = (x[ind['ind'][0]], y[ind['ind'][0]]) + # text = "{}, {}".format(" ".join(list(map(str,ind["ind"]))), + # " ".join([names[n] for n in ind["ind"]])) + text = 'cool' + annot.set_text(text) + annot.get_bbox_patch().set_alpha(0.4) + def hover(self, event): - def update_annot(line, ind): - def closest_xy(point, points): - dist_sqr = np.sum((points - point[:, np.newaxis])**2, axis=1) - return points[:,np.argmin(dist_sqr)] - - annot = self.ax[1].item['annot'] - x,y = line.get_data() - xy_mouse = self.ax[1].transData.inverted().transform([event.x, event.y]) - annot.xy = closest_xy(xy_mouse, np.array(line.get_data())[:, ind['ind']]) # nearest point to mouse - - text = '{:s}\nExp # {:d}'.format(line.shock_info['series_name'], line.shock_info['num']) - annot.set_text(text) - extents = annot.get_bbox_patch().get_extents() - if np.mean(self.ax[1].get_xlim()) < annot.xy[0]: # if on left side of plot - annot.set_x(-extents.width*0.8+20) - else: - annot.set_x(0) - annot.get_bbox_patch().set_alpha(0.85) - annot.set_visible(True) - - # if the event happened within axis and no toolbar buttons active do nothing - if event.inaxes != self.ax[1] or self.toolbar._active is not None: return - - draw = False # tells to draw or not based on annotation visibility change - default_pick_radius = self.ax[1].item['density'][1].get_pickradius() - contains_line = [] - for line in self.ax[1].item['density'][1:]: - contains, ind = line.contains(event) - if contains and hasattr(line, 'shock_info'): - contains_line.append(line) - - if len(contains_line) > 0: # reduce pick radius until only 1 line contains event - for n in range(1, default_pick_radius)[::-1]: - if len(contains_line) == 1: # if only 1 item in list break - break - - for i in range(len(contains_line))[::-1]: - if len(contains_line) == 1: # if only 1 item in list break - break - - contains_line[i].set_pickradius(n) - contains, ind = contains_line[i].contains(event) - - if not contains: - del contains_line[i] - - # update annotation based on leftover - contains, ind = contains_line[0].contains(event) - update_annot(contains_line[0], ind) - draw = True - - for line in contains_line: # resset pick radius - line.set_pickradius(default_pick_radius) - - elif self.ax[1].item['annot'].get_visible(): # if not over a line, hide annotation - draw = True - self.ax[1].item['annot'].set_visible(False) - - if draw: - self.canvas.draw_idle() - + annot = self.ax[1].item['annot'] + vis = annot.get_visible() + if event.inaxes == self.ax[1]: + for line in self.ax[1].item['density']: + contains, ind = line.contains(event) + if contains: + self.update_annot(line, ind) + annot.set_visible(True) + self.canvas.draw_idle() + else: + if vis: + annot.set_visible(False) + self.canvas.draw_idle() + def update(self, data, update_lim=True): def shape_data(x, y): return np.transpose(np.vstack((x, y))) shocks2run = data['shocks2run'] resid = data['resid'] weights = data['weights'] - resid_outlier = data['resid_outlier'] num_shocks = len(shocks2run) - # operations needed for both QQ and Density Plot - allResid = np.concatenate(resid, axis=0) - # weights = np.concatenate(weights, axis=0) - # mu = np.average(allResid, weights=weights) - # allResid -= mu - # allResid = allResid[np.abs(allResid) < resid_outlier] - # allResid += mu - - fitres = data['fit_result'] - x_grid = np.linspace(fitres[1]-4*fitres[2], fitres[1]+4*fitres[2], 300) - xlim_density =[x_grid[0], x_grid[-1]] - - # add exp line/data if not enough - for i in range(num_shocks): - if len(self.ax[1].item['density'])-2 < i: # add line if fewer than experiments - self.add_exp_plots() - - self.clear_plot(ignore='text', draw=False) - - # from timeit import default_timer as timer - # start = timer() + from timeit import default_timer as timer + start = timer() # for shock in [0]: # self.ax[0].add_line(mpl.lines.Line2D([],[], marker='$'+u'\u2195'+'$', # markersize=12, markerfacecolor='#BF0000', markeredgecolor='None', linestyle='None', zorder=4)) # Update left plot - xrange = np.array([]) - for i in range(num_shocks): - QQ = data['QQ'][i] - self.ax[0].item['qq_data'][i].set_offsets(QQ) - - xrange = np.append(xrange, [QQ[:,0].min(), QQ[:,0].max()]) - - xrange = np.reshape(xrange, (-1,2)) - xrange = [np.min(xrange[:,0]), np.max(xrange[:,1])] - - self.ax[0].item['ref_line'].set_xdata(xrange) - self.ax[0].item['ref_line'].set_ydata(xrange) + # self.ax[1].item['exp_data'].set_offsets(shape_data(t, data)) + # self.ax[1].item['cutoff_l'].set_xdata(t[start_ind]*np.ones((2,1))) + # self.ax[1].item['exp_data'].set_facecolor(np.char.mod('%f', 1-weights)) # Update right plot # clear shades @@ -1195,47 +1190,94 @@ def shape_data(x, y): return np.transpose(np.vstack((x, y))) shade.remove() self.ax[1].item['shade'] = [] + self.clear_opt() # clear density plots # kernel density estimates - gennorm_fit = stats.gennorm.pdf(x_grid, *fitres) - self.ax[1].item['density'][0].set_xdata(x_grid) - self.ax[1].item['density'][0].set_ydata(gennorm_fit) + allResid = np.concatenate(resid, axis=0) + + mu, std = stats.norm.fit(allResid) + x_grid = np.linspace(mu-4*std, mu+4*std, 200) - self.ax[1].item['outlier_l'][0].set_xdata(-resid_outlier*np.ones((2,1))) - self.ax[1].item['outlier_l'][1].set_xdata(resid_outlier*np.ones((2,1))) + gaussian_fit = stats.norm.pdf(x_grid, mu, std) + self.ax[1].item['density'][0].set_xdata(x_grid) + self.ax[1].item['density'][0].set_ydata(gaussian_fit) - for i in range(num_shocks): - x_grid = data['KDE'][i][:,0] - density = data['KDE'][i][:,1] - self.ax[1].item['density'][i+1].set_xdata(x_grid) - self.ax[1].item['density'][i+1].set_ydata(density) - self.ax[1].item['density'][i+1].shock_info = shocks2run[i] - - zorder = self.ax[1].item['density'][i+1].zorder - color = self.ax[1].item['density'][i+1]._color - shade = self.ax[1].fill_between(x_grid, 0, density, alpha=0.01, zorder=zorder, color=color) - self.ax[1].item['shade'].append(shade) + worker = Update_Densities(self, self.add_density_line, x_grid, data) + self.threadpool.start(worker) + # self.threadpool.waitForDone() if update_lim: self.update_xylim(self.ax[0]) - self.update_xylim(self.ax[1], xlim=xlim_density) + self.update_xylim(self.ax[1]) # print('{:0.1f} us'.format((timer() - start)*1E3)) - -class CustomNavigationToolbar(NavigationToolbar): - # hide buttons - NavigationToolbar.toolitems = (('Home', 'Reset original view', 'home', 'home'), - ('Back', 'Back to previous view', 'back', 'back'), - ('Forward', 'Forward to next view', 'forward', 'forward'), - (None, None, None, None), - ('Pan', 'Pan axes with left mouse, zoom with right', 'move', 'pan'), - ('Zoom', 'Zoom to rectangle', 'zoom_to_rect', 'zoom'), - # ('Subplots', 'Configure subplots', 'subplots', 'configure_subplots'), - (None, None, None, None), - ('Save', 'Save the figure', 'filesave', 'save_figure')) - + def clear_opt(self): + # for line in self.ax[0].item['data']: # clear lines in QQ plot + # line.set_xdata([]) + # line.set_ydata([]) + + for line in self.ax[1].item['density'][1:]: # clear lines in density plot + line.set_xdata([]) + line.set_ydata([]) + +class WorkerSignals(QObject): + result = pyqtSignal(int) + +class Update_Densities(QRunnable): + def __init__(self, parent, add_density_line, x_grid, data): + super().__init__() + + self.signals = WorkerSignals() + self.ax = parent.ax[1] + self.add_density_line = add_density_line + self.x_grid = x_grid + self.data = data + + def update_densities(self): # run in it's own thread for gui responsiveness + def calc_density(x_grid, data, dim=1): + stdev = np.std(data) + A = np.min([np.std(data), stats.iqr(data)/1.34])/stdev # bandwidth is multiplied by std of sample + bw = 0.9*A*len(data)**(-1./(dim+4)) + density = stats.gaussian_kde(data, bw_method=bw)(x_grid) + + return density + + x_grid = self.x_grid + data = self.data + ax = self.ax + + shocks2run = data['shocks2run'] + resid = data['resid'] + weights = data['weights'] + num_shocks = len(shocks2run) + + for i in range(num_shocks): + if len(ax.item['density'])-2 < i: # add line if fewer than experiments + self.add_density_line() + + density = calc_density(x_grid, resid[i]) + ax.item['density'][i+1].set_xdata(x_grid) + ax.item['density'][i+1].set_ydata(density) + + zorder = ax.item['density'][i+1].zorder + color = ax.item['density'][i+1]._color + shade = ax.fill_between(x_grid, 0, density, alpha=0.01, zorder=zorder, color=color) + ax.item['shade'].append(shade) + @pyqtSlot() + def run(self): + try: + self.update_densities() + except: + traceback.print_exc() + exctype, value = sys.exc_info()[:2] + # self.signals.error.emit((exctype, value, traceback.format_exc())) + else: + self.signals.result.emit([]) # Return the result of the processing + finally: + pass + class AbsoluteLogScale(mplscale.LogScale): name = 'abslog' @@ -1542,15 +1584,13 @@ def on_release(self, event): class Draggable: lock = None # only one can be animated at a time - def __init__(self, parent, obj, update_fcn, press_fcn=None, release_fcn=None): + def __init__(self, parent, obj, update_fcn): self.parent = parent # this is a local parent (the plot) self.dr_obj = obj self.canvas = parent.canvas self.ax = parent.ax self.update_fcn = update_fcn - self.press_fcn = press_fcn - self.release_fcn = release_fcn self._animate_items = parent._animate_items self._draw_items_artist = parent._draw_items_artist self.set_background = parent.set_background @@ -1583,12 +1623,7 @@ def _on_press(self, event): y0 = self.dr_obj.get_ydata() self.press = x0, y0, event.xdata, event.ydata Draggable.lock = self - - if self.press_fcn is not None: - x={'0': x0, 'press': event.xdata, 'new': event.xdata, 'press_new': event.xdata} - y={'0': y0, 'press': event.ydata, 'new': event.ydata, 'press_new': event.ydata} - self.press_fcn(x, y) - + self._animate_items(True) # draw everything but the selected objects and store the pixel buffer # self.canvas.draw() # self.set_background() # this is causing blank background on press if no movement @@ -1605,10 +1640,7 @@ def _on_motion(self, event): xnew = x0+dx ynew = y0+dy - x={'0': x0, 'press': xpress, 'new': xnew, 'press_new': event.xdata} - y={'0': y0, 'press': ypress, 'new': ynew, 'press_new': event.ydata} - - self.update_fcn(x, y) + self.update_fcn([x0, y0, xpress, ypress, xnew, ynew]) self._draw_items_artist() def _on_release(self, event): @@ -1619,9 +1651,6 @@ def _on_release(self, event): self.press = None Draggable.lock = None - if self.release_fcn is not None: - self.release_fcn() - # reconnect _draw_event parent = self.parent draw_event_signal = lambda event: parent._draw_event(event) diff --git a/Development/changelog.txt b/Development/changelog.txt new file mode 100644 index 0000000..b4b43ab --- /dev/null +++ b/Development/changelog.txt @@ -0,0 +1,53 @@ +# Changelog +All notable changes to this project will be documented in this file. + +The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/). + +## [Unreleased] +### Added +- New file "option_panel_widgets" to hold primary functions of options panel +- Widget initialization function in option_panel_widgets +- Option to load full sets of data +- Added set loading and solves for post shock conditions +- Added include checkbox and linked it to a variable in experiment.data +- Moving through shocks in set tree is now possible with selecting a full row and + using up/down arrow +- Implemented copy function in set tree with CTRL+C and right click +- Right click in set tree has an option to include shock number in copy +- joblib: conda install -c anaconda joblib + +### Changed +- Seperated tab selection in tables from mech_widget +- Reorganized functions to make sense with the new "option_panel_widgets" +- Moved most initialization to option_panel_widgets +- Mechanism loading now catches INFO:Root: and other stderr outputs +- Updated Raw Signal Plot estimate indices function's statistics to be based on prior + success rather than initial guess +- Altered load sequence and moved the functions into "readexp" +- Changed raw signal loading to search for a date in line 1 and if found delete + first 2 numeric values, which are t0 and dt +- Fixed redundant calculations of SIM upon loading an exp +- Altered loading method to accomodate new loading method +- Moved shock setting functions to their own class, this should make expanding this + to sets easier + +### Removed +- Moved legacy optimization initialization to mechoptimize, currently nonfunctioning +- Moved progress bar to misc_widget + + +## [1.7] - 2019-05-07 +### Added +- Started using a changelog + +### Changed +- Integration scheme altered to output data from failed simulations + - Modified scipy 1.2.1 solve_ivp for this purpose + - If scipy improves solve_ivp, this will need to be updated +- Blinking log on failed simulation now stops blinking upon simulation success +- Mechanism loading has been updated to catch additional errors, + particularly when creating a cantera mech from a chemkin mech + + +### Removed +- diff --git a/frhodo_environment.yml b/frhodo_environment.yml index c35195f..ad9723a 100644 --- a/frhodo_environment.yml +++ b/frhodo_environment.yml @@ -4,14 +4,12 @@ channels: - conda-forge - defaults dependencies: - - cantera=2.5.0a3 - - matplotlib=3.1.2 + - cantera=2.5.0b1 + - matplotlib=3.3.1 - nlopt=2.6.1 - - numpy=1.17.3 - - pip=19.3.1 + - numpy=1.19.1 - pyside2=5.13.1 - qtpy=1.9.0 - - scipy=1.3.1 - - tabulate=0.8.5 - - pip: - - mplcairo==0.2 \ No newline at end of file + - requests=2.24.0 + - scipy=1.5.2 + - tabulate=0.8.7 \ No newline at end of file diff --git a/src/UI/error_window.ui b/src/UI/error_window.ui index dbce0ee..b13ea59 100644 --- a/src/UI/error_window.ui +++ b/src/UI/error_window.ui @@ -7,7 +7,7 @@ 0 0 429 - 141 + 339 @@ -23,14 +23,40 @@ QLayout::SetFixedSize - + Ok - + + + + + 0 + 0 + + + + <html><head/><body><p><span style=" font-size:11pt;">Frhodo has encountered an error and terminated unexpectedly</span></p><p>If you would like to report this error please provide: </p><ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The time the error occurred</li><li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Details of how you were using the program</li><li style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The error message below:</li></ul></body></html> + + + + + + + Qt::Horizontal + + + + 40 + 20 + + + + + Qt::Horizontal @@ -43,8 +69,8 @@ - - + + Qt::Horizontal @@ -56,16 +82,26 @@ - - - - - 0 - 0 - + + + + QTextEdit::NoWrap + + + true + + + Qt::TextSelectableByKeyboard|Qt::TextSelectableByMouse + + + + + + + <html><head/><body><p>Copies error message</p></body></html> - <html><head/><body><p><span style=" font-size:11pt;">Frhodo has encountered an error and terminated unexpectedly</span></p><p>If you would like to report this error please provide: </p><ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> The time the error occurred</li><li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> Details of how you were using the program</li><li style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> The error.log file in the main Frhodo directory</li></ul></body></html> + Copy diff --git a/src/UI/graphics/main_icon.png b/src/UI/graphics/main_icon.png index a00f814..1d5b7fa 100644 Binary files a/src/UI/graphics/main_icon.png and b/src/UI/graphics/main_icon.png differ diff --git a/src/UI/main_window.ui b/src/UI/main_window.ui index 24c57d5..bb04949 100644 --- a/src/UI/main_window.ui +++ b/src/UI/main_window.ui @@ -62,7 +62,7 @@ QTabWidget::Triangular - 0 + 1 @@ -1464,7 +1464,7 @@ p, li { white-space: pre-wrap; } -16 - -6 + -4 -8 @@ -1618,6 +1618,19 @@ p, li { white-space: pre-wrap; } + + + + Qt::Horizontal + + + + 40 + 20 + + + + @@ -1642,26 +1655,13 @@ p, li { white-space: pre-wrap; } -14 - -3 + -2 -6 - - - - Qt::Horizontal - - - - 40 - 20 - - - - @@ -1857,7 +1857,7 @@ p, li { white-space: pre-wrap; } false - 1 + -1 10000 @@ -1978,6 +1978,9 @@ p, li { white-space: pre-wrap; } false + + 3 + 100.000000000000000 @@ -1985,18 +1988,12 @@ p, li { white-space: pre-wrap; } 0.010000000000000 - 0.200000000000000 + 0.000000000000000 - - - 170 - 0 - - Time Uncertainty [μs] @@ -2004,12 +2001,6 @@ p, li { white-space: pre-wrap; } - - - 61 - 16777215 - - true @@ -2270,8 +2261,8 @@ p, li { white-space: pre-wrap; } 0 0 - 223 - 104 + 291 + 118 @@ -2403,7 +2394,7 @@ p, li { white-space: pre-wrap; } - Relative Tolerance: SSE + Relative Tolerance: loss fcn @@ -2453,7 +2444,7 @@ p, li { white-space: pre-wrap; } 0 0 - 165 + 177 104 @@ -2491,7 +2482,7 @@ p, li { white-space: pre-wrap; } - Relative Tolerance: SSE + Relative Tolerance: loss fcn @@ -2626,7 +2617,7 @@ p, li { white-space: pre-wrap; } false - + true @@ -2648,20 +2639,20 @@ p, li { white-space: pre-wrap; } - + <html><head/><body><p align="right">Less sensitive to outliers as alpha decreases</p><p align="right">L2 loss (Mean Squared Error) = 2</p><p align="right">Charbonnier (Huber-like) loss = 1</p><p align="right">Cauchy loss = 0</p><p align="right">Geman-McClure loss = −2</p><p align="right">Welsch loss = −∞</p></body></html> - alpha (shape parameter) + alpha (Shape Parameter) Qt::RichText - + true @@ -2670,10 +2661,10 @@ p, li { white-space: pre-wrap; } QAbstractSpinBox::CorrectToNearestValue - 0.100000000000000 + 0.010000000000000 - 10.000000000000000 + 1000.000000000000000 0.100000000000000 @@ -2683,7 +2674,7 @@ p, li { white-space: pre-wrap; } - + Qt::Horizontal @@ -2696,13 +2687,34 @@ p, li { white-space: pre-wrap; } - + <html><head/><body><p>Decreasing reduces effect of outliers</p><p>An additional multiplier to internal scaling </p><p>Internal scaling based on 1.5 IQR rule</p></body></html> - c (scale parameter) + c (Scale Parameter) + + + + + + + + Linear + + + + + Log + + + + + + + + Residual Scale @@ -2784,19 +2796,21 @@ p, li { white-space: pre-wrap; } 0 + + + + + + + Mechanism Filter, ex: CH4 & H2 | *CH3 + + + - - - true - - + + true - - - - - @@ -2828,118 +2842,6 @@ p, li { white-space: pre-wrap; } - - - - 0 - - - 0 - - - 0 - - - 0 - - - - - QFrame::NoFrame - - - QFrame::Plain - - - 0 - - - - 0 - - - 0 - - - 0 - - - 0 - - - 9 - - - - - Qt::Horizontal - - - - 40 - 20 - - - - - - - - Add Series - - - - - - - Qt::Horizontal - - - - 40 - 20 - - - - - - - - - 0 - 0 - - - - QFrame::NoFrame - - - QFrame::Plain - - - 0 - - - - 0 - - - 0 - - - 0 - - - 0 - - - - - - - - - @@ -2971,11 +2873,6 @@ p, li { white-space: pre-wrap; } Thermodynamics - - - Series Viewer - - @@ -3019,6 +2916,112 @@ p, li { white-space: pre-wrap; } + + + Series + + + + 15 + + + + + QFrame::NoFrame + + + QFrame::Plain + + + 0 + + + + 0 + + + 0 + + + 0 + + + 0 + + + 9 + + + + + Qt::Horizontal + + + + 40 + 20 + + + + + + + + Add Series + + + + + + + Qt::Horizontal + + + + 40 + 20 + + + + + + + + + 0 + 0 + + + + QFrame::NoFrame + + + QFrame::Plain + + + 0 + + + + 0 + + + 0 + + + 0 + + + 0 + + + + + + + + + Log @@ -3798,6 +3801,9 @@ p, li { white-space: pre-wrap; } Help + + + @@ -3855,6 +3861,16 @@ p, li { white-space: pre-wrap; } F5 + + + Update Frhodo + + + + + About + + diff --git a/src/appdirs.py b/src/appdirs.py new file mode 100644 index 0000000..f433144 --- /dev/null +++ b/src/appdirs.py @@ -0,0 +1,640 @@ +# -*- coding: utf-8 -*- +# Copyright (c) 2005-2010 ActiveState Software Inc. +# Copyright (c) 2013 Eddy Petrișor + +''' +# This is the MIT license + +Copyright (c) 2010 ActiveState Software Inc. + +Permission is hereby granted, free of charge, to any person obtaining a +copy of this software and associated documentation files (the +"Software"), to deal in the Software without restriction, including +without limitation the rights to use, copy, modify, merge, publish, +distribute, sublicense, and/or sell copies of the Software, and to +permit persons to whom the Software is furnished to do so, subject to +the following conditions: + +The above copyright notice and this permission notice shall be included +in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS +OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF +MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. +IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY +CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, +TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE +SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +''' + +"""Utilities for determining application-specific dirs. + +See for details and usage. +""" +# Dev Notes: +# - MSDN on where to store app data files: +# http://support.microsoft.com/default.aspx?scid=kb;en-us;310294#XSLTH3194121123120121120120 +# - Mac OS X: http://developer.apple.com/documentation/MacOSX/Conceptual/BPFileSystem/index.html +# - XDG spec for Un*x: https://standards.freedesktop.org/basedir-spec/basedir-spec-latest.html + +__version__ = "1.4.4" +__version_info__ = tuple(int(segment) for segment in __version__.split(".")) + + +import sys +import os + +PY3 = sys.version_info[0] == 3 + +if PY3: + unicode = str + +if sys.platform.startswith('java'): + import platform + os_name = platform.java_ver()[3][0] + if os_name.startswith('Windows'): # "Windows XP", "Windows 7", etc. + system = 'win32' + elif os_name.startswith('Mac'): # "Mac OS X", etc. + system = 'darwin' + else: # "Linux", "SunOS", "FreeBSD", etc. + # Setting this to "linux2" is not ideal, but only Windows or Mac + # are actually checked for and the rest of the module expects + # *sys.platform* style strings. + system = 'linux2' +else: + system = sys.platform + + + +def user_data_dir(appname=None, appauthor=None, version=None, roaming=False): + r"""Return full path to the user-specific data dir for this application. + + "appname" is the name of application. + If None, just the system directory is returned. + "appauthor" (only used on Windows) is the name of the + appauthor or distributing body for this application. Typically + it is the owning company name. This falls back to appname. You may + pass False to disable it. + "version" is an optional version path element to append to the + path. You might want to use this if you want multiple versions + of your app to be able to run independently. If used, this + would typically be ".". + Only applied when appname is present. + "roaming" (boolean, default False) can be set True to use the Windows + roaming appdata directory. That means that for users on a Windows + network setup for roaming profiles, this user data will be + sync'd on login. See + + for a discussion of issues. + + Typical user data directories are: + Mac OS X: ~/Library/Application Support/ + Unix: ~/.local/share/ # or in $XDG_DATA_HOME, if defined + Win XP (not roaming): C:\Documents and Settings\\Application Data\\ + Win XP (roaming): C:\Documents and Settings\\Local Settings\Application Data\\ + Win 7 (not roaming): C:\Users\\AppData\Local\\ + Win 7 (roaming): C:\Users\\AppData\Roaming\\ + + For Unix, we follow the XDG spec and support $XDG_DATA_HOME. + That means, by default "~/.local/share/". + """ + if system == "win32": + if appauthor is None: + appauthor = appname + const = roaming and "CSIDL_APPDATA" or "CSIDL_LOCAL_APPDATA" + path = os.path.normpath(_get_win_folder(const)) + if appname: + if appauthor is not False: + path = os.path.join(path, appauthor, appname) + else: + path = os.path.join(path, appname) + elif system == 'darwin': + path = os.path.expanduser('~/Library/Application Support/') + if appname: + path = os.path.join(path, appname) + else: + path = os.getenv('XDG_DATA_HOME', os.path.expanduser("~/.local/share")) + if appname: + path = os.path.join(path, appname) + if appname and version: + path = os.path.join(path, version) + return path + + +def site_data_dir(appname=None, appauthor=None, version=None, multipath=False): + r"""Return full path to the user-shared data dir for this application. + + "appname" is the name of application. + If None, just the system directory is returned. + "appauthor" (only used on Windows) is the name of the + appauthor or distributing body for this application. Typically + it is the owning company name. This falls back to appname. You may + pass False to disable it. + "version" is an optional version path element to append to the + path. You might want to use this if you want multiple versions + of your app to be able to run independently. If used, this + would typically be ".". + Only applied when appname is present. + "multipath" is an optional parameter only applicable to *nix + which indicates that the entire list of data dirs should be + returned. By default, the first item from XDG_DATA_DIRS is + returned, or '/usr/local/share/', + if XDG_DATA_DIRS is not set + + Typical site data directories are: + Mac OS X: /Library/Application Support/ + Unix: /usr/local/share/ or /usr/share/ + Win XP: C:\Documents and Settings\All Users\Application Data\\ + Vista: (Fail! "C:\ProgramData" is a hidden *system* directory on Vista.) + Win 7: C:\ProgramData\\ # Hidden, but writeable on Win 7. + + For Unix, this is using the $XDG_DATA_DIRS[0] default. + + WARNING: Do not use this on Windows. See the Vista-Fail note above for why. + """ + if system == "win32": + if appauthor is None: + appauthor = appname + path = os.path.normpath(_get_win_folder("CSIDL_COMMON_APPDATA")) + if appname: + if appauthor is not False: + path = os.path.join(path, appauthor, appname) + else: + path = os.path.join(path, appname) + elif system == 'darwin': + path = os.path.expanduser('/Library/Application Support') + if appname: + path = os.path.join(path, appname) + else: + # XDG default for $XDG_DATA_DIRS + # only first, if multipath is False + path = os.getenv('XDG_DATA_DIRS', + os.pathsep.join(['/usr/local/share', '/usr/share'])) + pathlist = [os.path.expanduser(x.rstrip(os.sep)) for x in path.split(os.pathsep)] + if appname: + if version: + appname = os.path.join(appname, version) + pathlist = [os.sep.join([x, appname]) for x in pathlist] + + if multipath: + path = os.pathsep.join(pathlist) + else: + path = pathlist[0] + return path + + if appname and version: + path = os.path.join(path, version) + return path + + +def user_config_dir(appname=None, appauthor=None, version=None, roaming=False): + r"""Return full path to the user-specific config dir for this application. + + "appname" is the name of application. + If None, just the system directory is returned. + "appauthor" (only used on Windows) is the name of the + appauthor or distributing body for this application. Typically + it is the owning company name. This falls back to appname. You may + pass False to disable it. + "version" is an optional version path element to append to the + path. You might want to use this if you want multiple versions + of your app to be able to run independently. If used, this + would typically be ".". + Only applied when appname is present. + "roaming" (boolean, default False) can be set True to use the Windows + roaming appdata directory. That means that for users on a Windows + network setup for roaming profiles, this user data will be + sync'd on login. See + + for a discussion of issues. + + Typical user config directories are: + Mac OS X: ~/Library/Preferences/ + Unix: ~/.config/ # or in $XDG_CONFIG_HOME, if defined + Win *: same as user_data_dir + + For Unix, we follow the XDG spec and support $XDG_CONFIG_HOME. + That means, by default "~/.config/". + """ + if system == "win32": + path = user_data_dir(appname, appauthor, None, roaming) + elif system == 'darwin': + path = os.path.expanduser('~/Library/Preferences/') + if appname: + path = os.path.join(path, appname) + else: + path = os.getenv('XDG_CONFIG_HOME', os.path.expanduser("~/.config")) + if appname: + path = os.path.join(path, appname) + if appname and version: + path = os.path.join(path, version) + return path + + +def site_config_dir(appname=None, appauthor=None, version=None, multipath=False): + r"""Return full path to the user-shared data dir for this application. + + "appname" is the name of application. + If None, just the system directory is returned. + "appauthor" (only used on Windows) is the name of the + appauthor or distributing body for this application. Typically + it is the owning company name. This falls back to appname. You may + pass False to disable it. + "version" is an optional version path element to append to the + path. You might want to use this if you want multiple versions + of your app to be able to run independently. If used, this + would typically be ".". + Only applied when appname is present. + "multipath" is an optional parameter only applicable to *nix + which indicates that the entire list of config dirs should be + returned. By default, the first item from XDG_CONFIG_DIRS is + returned, or '/etc/xdg/', if XDG_CONFIG_DIRS is not set + + Typical site config directories are: + Mac OS X: same as site_data_dir + Unix: /etc/xdg/ or $XDG_CONFIG_DIRS[i]/ for each value in + $XDG_CONFIG_DIRS + Win *: same as site_data_dir + Vista: (Fail! "C:\ProgramData" is a hidden *system* directory on Vista.) + + For Unix, this is using the $XDG_CONFIG_DIRS[0] default, if multipath=False + + WARNING: Do not use this on Windows. See the Vista-Fail note above for why. + """ + if system == 'win32': + path = site_data_dir(appname, appauthor) + if appname and version: + path = os.path.join(path, version) + elif system == 'darwin': + path = os.path.expanduser('/Library/Preferences') + if appname: + path = os.path.join(path, appname) + else: + # XDG default for $XDG_CONFIG_DIRS + # only first, if multipath is False + path = os.getenv('XDG_CONFIG_DIRS', '/etc/xdg') + pathlist = [os.path.expanduser(x.rstrip(os.sep)) for x in path.split(os.pathsep)] + if appname: + if version: + appname = os.path.join(appname, version) + pathlist = [os.sep.join([x, appname]) for x in pathlist] + + if multipath: + path = os.pathsep.join(pathlist) + else: + path = pathlist[0] + return path + + +def user_cache_dir(appname=None, appauthor=None, version=None, opinion=True): + r"""Return full path to the user-specific cache dir for this application. + + "appname" is the name of application. + If None, just the system directory is returned. + "appauthor" (only used on Windows) is the name of the + appauthor or distributing body for this application. Typically + it is the owning company name. This falls back to appname. You may + pass False to disable it. + "version" is an optional version path element to append to the + path. You might want to use this if you want multiple versions + of your app to be able to run independently. If used, this + would typically be ".". + Only applied when appname is present. + "opinion" (boolean) can be False to disable the appending of + "Cache" to the base app data dir for Windows. See + discussion below. + + Typical user cache directories are: + Mac OS X: ~/Library/Caches/ + Unix: ~/.cache/ (XDG default) + Win XP: C:\Documents and Settings\\Local Settings\Application Data\\\Cache + Vista: C:\Users\\AppData\Local\\\Cache + + On Windows the only suggestion in the MSDN docs is that local settings go in + the `CSIDL_LOCAL_APPDATA` directory. This is identical to the non-roaming + app data dir (the default returned by `user_data_dir` above). Apps typically + put cache data somewhere *under* the given dir here. Some examples: + ...\Mozilla\Firefox\Profiles\\Cache + ...\Acme\SuperApp\Cache\1.0 + OPINION: This function appends "Cache" to the `CSIDL_LOCAL_APPDATA` value. + This can be disabled with the `opinion=False` option. + """ + if system == "win32": + if appauthor is None: + appauthor = appname + path = os.path.normpath(_get_win_folder("CSIDL_LOCAL_APPDATA")) + if appname: + if appauthor is not False: + path = os.path.join(path, appauthor, appname) + else: + path = os.path.join(path, appname) + if opinion: + path = os.path.join(path, "Cache") + elif system == 'darwin': + path = os.path.expanduser('~/Library/Caches') + if appname: + path = os.path.join(path, appname) + else: + path = os.getenv('XDG_CACHE_HOME', os.path.expanduser('~/.cache')) + if appname: + path = os.path.join(path, appname) + if appname and version: + path = os.path.join(path, version) + return path + + +def user_state_dir(appname=None, appauthor=None, version=None, roaming=False): + r"""Return full path to the user-specific state dir for this application. + + "appname" is the name of application. + If None, just the system directory is returned. + "appauthor" (only used on Windows) is the name of the + appauthor or distributing body for this application. Typically + it is the owning company name. This falls back to appname. You may + pass False to disable it. + "version" is an optional version path element to append to the + path. You might want to use this if you want multiple versions + of your app to be able to run independently. If used, this + would typically be ".". + Only applied when appname is present. + "roaming" (boolean, default False) can be set True to use the Windows + roaming appdata directory. That means that for users on a Windows + network setup for roaming profiles, this user data will be + sync'd on login. See + + for a discussion of issues. + + Typical user state directories are: + Mac OS X: same as user_data_dir + Unix: ~/.local/state/ # or in $XDG_STATE_HOME, if defined + Win *: same as user_data_dir + + For Unix, we follow this Debian proposal + to extend the XDG spec and support $XDG_STATE_HOME. + + That means, by default "~/.local/state/". + """ + if system in ["win32", "darwin"]: + path = user_data_dir(appname, appauthor, None, roaming) + else: + path = os.getenv('XDG_STATE_HOME', os.path.expanduser("~/.local/state")) + if appname: + path = os.path.join(path, appname) + if appname and version: + path = os.path.join(path, version) + return path + + +def user_log_dir(appname=None, appauthor=None, version=None, opinion=True): + r"""Return full path to the user-specific log dir for this application. + + "appname" is the name of application. + If None, just the system directory is returned. + "appauthor" (only used on Windows) is the name of the + appauthor or distributing body for this application. Typically + it is the owning company name. This falls back to appname. You may + pass False to disable it. + "version" is an optional version path element to append to the + path. You might want to use this if you want multiple versions + of your app to be able to run independently. If used, this + would typically be ".". + Only applied when appname is present. + "opinion" (boolean) can be False to disable the appending of + "Logs" to the base app data dir for Windows, and "log" to the + base cache dir for Unix. See discussion below. + + Typical user log directories are: + Mac OS X: ~/Library/Logs/ + Unix: ~/.cache//log # or under $XDG_CACHE_HOME if defined + Win XP: C:\Documents and Settings\\Local Settings\Application Data\\\Logs + Vista: C:\Users\\AppData\Local\\\Logs + + On Windows the only suggestion in the MSDN docs is that local settings + go in the `CSIDL_LOCAL_APPDATA` directory. (Note: I'm interested in + examples of what some windows apps use for a logs dir.) + + OPINION: This function appends "Logs" to the `CSIDL_LOCAL_APPDATA` + value for Windows and appends "log" to the user cache dir for Unix. + This can be disabled with the `opinion=False` option. + """ + if system == "darwin": + path = os.path.join( + os.path.expanduser('~/Library/Logs'), + appname) + elif system == "win32": + path = user_data_dir(appname, appauthor, version) + version = False + if opinion: + path = os.path.join(path, "Logs") + else: + path = user_cache_dir(appname, appauthor, version) + version = False + if opinion: + path = os.path.join(path, "log") + if appname and version: + path = os.path.join(path, version) + return path + + +class AppDirs(object): + """Convenience wrapper for getting application dirs.""" + def __init__(self, appname=None, appauthor=None, version=None, + roaming=False, multipath=False): + self.appname = appname + self.appauthor = appauthor + self.version = version + self.roaming = roaming + self.multipath = multipath + + @property + def user_data_dir(self): + return user_data_dir(self.appname, self.appauthor, + version=self.version, roaming=self.roaming) + + @property + def site_data_dir(self): + return site_data_dir(self.appname, self.appauthor, + version=self.version, multipath=self.multipath) + + @property + def user_config_dir(self): + return user_config_dir(self.appname, self.appauthor, + version=self.version, roaming=self.roaming) + + @property + def site_config_dir(self): + return site_config_dir(self.appname, self.appauthor, + version=self.version, multipath=self.multipath) + + @property + def user_cache_dir(self): + return user_cache_dir(self.appname, self.appauthor, + version=self.version) + + @property + def user_state_dir(self): + return user_state_dir(self.appname, self.appauthor, + version=self.version) + + @property + def user_log_dir(self): + return user_log_dir(self.appname, self.appauthor, + version=self.version) + + +#---- internal support stuff + +def _get_win_folder_from_registry(csidl_name): + """This is a fallback technique at best. I'm not sure if using the + registry for this guarantees us the correct answer for all CSIDL_* + names. + """ + if PY3: + import winreg as _winreg + else: + import _winreg + + shell_folder_name = { + "CSIDL_APPDATA": "AppData", + "CSIDL_COMMON_APPDATA": "Common AppData", + "CSIDL_LOCAL_APPDATA": "Local AppData", + }[csidl_name] + + key = _winreg.OpenKey( + _winreg.HKEY_CURRENT_USER, + r"Software\Microsoft\Windows\CurrentVersion\Explorer\Shell Folders" + ) + dir, type = _winreg.QueryValueEx(key, shell_folder_name) + return dir + + +def _get_win_folder_with_pywin32(csidl_name): + from win32com.shell import shellcon, shell + dir = shell.SHGetFolderPath(0, getattr(shellcon, csidl_name), 0, 0) + # Try to make this a unicode path because SHGetFolderPath does + # not return unicode strings when there is unicode data in the + # path. + try: + dir = unicode(dir) + + # Downgrade to short path name if have highbit chars. See + # . + has_high_char = False + for c in dir: + if ord(c) > 255: + has_high_char = True + break + if has_high_char: + try: + import win32api + dir = win32api.GetShortPathName(dir) + except ImportError: + pass + except UnicodeError: + pass + return dir + + +def _get_win_folder_with_ctypes(csidl_name): + import ctypes + + csidl_const = { + "CSIDL_APPDATA": 26, + "CSIDL_COMMON_APPDATA": 35, + "CSIDL_LOCAL_APPDATA": 28, + }[csidl_name] + + buf = ctypes.create_unicode_buffer(1024) + ctypes.windll.shell32.SHGetFolderPathW(None, csidl_const, None, 0, buf) + + # Downgrade to short path name if have highbit chars. See + # . + has_high_char = False + for c in buf: + if ord(c) > 255: + has_high_char = True + break + if has_high_char: + buf2 = ctypes.create_unicode_buffer(1024) + if ctypes.windll.kernel32.GetShortPathNameW(buf.value, buf2, 1024): + buf = buf2 + + return buf.value + +def _get_win_folder_with_jna(csidl_name): + import array + from com.sun import jna + from com.sun.jna.platform import win32 + + buf_size = win32.WinDef.MAX_PATH * 2 + buf = array.zeros('c', buf_size) + shell = win32.Shell32.INSTANCE + shell.SHGetFolderPath(None, getattr(win32.ShlObj, csidl_name), None, win32.ShlObj.SHGFP_TYPE_CURRENT, buf) + dir = jna.Native.toString(buf.tostring()).rstrip("\0") + + # Downgrade to short path name if have highbit chars. See + # . + has_high_char = False + for c in dir: + if ord(c) > 255: + has_high_char = True + break + if has_high_char: + buf = array.zeros('c', buf_size) + kernel = win32.Kernel32.INSTANCE + if kernel.GetShortPathName(dir, buf, buf_size): + dir = jna.Native.toString(buf.tostring()).rstrip("\0") + + return dir + +if system == "win32": + try: + import win32com.shell + _get_win_folder = _get_win_folder_with_pywin32 + except ImportError: + try: + from ctypes import windll + _get_win_folder = _get_win_folder_with_ctypes + except ImportError: + try: + import com.sun.jna + _get_win_folder = _get_win_folder_with_jna + except ImportError: + _get_win_folder = _get_win_folder_from_registry + + +#---- self test code + +if __name__ == "__main__": + appname = "MyApp" + appauthor = "MyCompany" + + props = ("user_data_dir", + "user_config_dir", + "user_cache_dir", + "user_state_dir", + "user_log_dir", + "site_data_dir", + "site_config_dir") + + print("-- app dirs %s --" % __version__) + + print("-- app dirs (with optional 'version')") + dirs = AppDirs(appname, appauthor, version="1.0") + for prop in props: + print("%s: %s" % (prop, getattr(dirs, prop))) + + print("\n-- app dirs (without optional 'version')") + dirs = AppDirs(appname, appauthor) + for prop in props: + print("%s: %s" % (prop, getattr(dirs, prop))) + + print("\n-- app dirs (without optional 'appauthor')") + dirs = AppDirs(appname) + for prop in props: + print("%s: %s" % (prop, getattr(dirs, prop))) + + print("\n-- app dirs (with disabled 'appauthor')") + dirs = AppDirs(appname, appauthor=False) + for prop in props: + print("%s: %s" % (prop, getattr(dirs, prop))) \ No newline at end of file diff --git a/src/ck2yaml.py b/src/ck2yaml.py new file mode 100644 index 0000000..ec69d84 --- /dev/null +++ b/src/ck2yaml.py @@ -0,0 +1,2219 @@ +#!/usr/bin/env python +# encoding: utf-8 + +# This file is part of Cantera. See License.txt in the top-level directory or +# at https://cantera.org/license.txt for license and copyright information. + +""" +ck2yaml.py: Convert Chemkin-format mechanisms to Cantera YAML input files + +Usage: + ck2yaml [--input=] + [--thermo=] + [--transport=] + [--surface=] + [--name=] + [--extra=] + [--output=] + [--permissive] + [--quiet] + [--no-validate] + [-d | --debug] + +Example: + ck2yaml --input=chem.inp --thermo=therm.dat --transport=tran.dat + +If the output file name is not given, an output file with the same name as the +input file, with the extension changed to '.yaml'. + +An input file containing only species definitions (which can be referenced from +phase definitions in other input files) can be created by specifying only a +thermo file. + +For the case of a surface mechanism, the gas phase input file should be +specified as 'input' and the surface phase input file should be specified as +'surface'. + +The '--permissive' option allows certain recoverable parsing errors (e.g. +duplicate transport data) to be ignored. The '--name=' option +is used to override default phase names (i.e. 'gas'). + +The '--extra=' option takes a YAML file as input. This option can be +used to add to the file description, or to define custom fields that are +included in the YAML output. +""" + +from collections import defaultdict, OrderedDict +import logging +import os.path +import sys +import numpy as np +import re +import itertools +import getopt +import textwrap +from email.utils import formatdate + +try: + import ruamel_yaml as yaml +except ImportError: + from ruamel import yaml + +BlockMap = yaml.comments.CommentedMap + +def FlowMap(*args, **kwargs): + m = yaml.comments.CommentedMap(*args, **kwargs) + m.fa.set_flow_style() + return m + +def FlowList(*args, **kwargs): + lst = yaml.comments.CommentedSeq(*args, **kwargs) + lst.fa.set_flow_style() + return lst + +# Improved float formatting requires Numpy >= 1.14 +if hasattr(np, 'format_float_positional'): + def float2string(data): + if data == 0: + return '0.0' + elif 0.01 <= abs(data) < 10000: + return np.format_float_positional(data, trim='0') + else: + return np.format_float_scientific(data, trim='0') +else: + def float2string(data): + return repr(data) + +def represent_float(self, data): + # type: (Any) -> Any + if data != data: + value = '.nan' + elif data == self.inf_value: + value = '.inf' + elif data == -self.inf_value: + value = '-.inf' + else: + value = float2string(data) + + return self.represent_scalar(u'tag:yaml.org,2002:float', value) + +yaml.RoundTripRepresenter.add_representer(float, represent_float) + +QUANTITY_UNITS = {'MOL': 'mol', + 'MOLE': 'mol', + 'MOLES': 'mol', + 'MOLEC': 'molec', + 'MOLECULES': 'molec'} + +ENERGY_UNITS = {'CAL/': 'cal/mol', + 'CAL/MOL': 'cal/mol', + 'CAL/MOLE': 'cal/mol', + 'EVOL': 'eV', + 'EVOLTS': 'eV', + 'JOUL': 'J/mol', + 'JOULES/MOL': 'J/mol', + 'JOULES/MOLE': 'J/mol', + 'KCAL': 'kcal/mol', + 'KCAL/MOL': 'kcal/mol', + 'KCAL/MOLE': 'kcal/mol', + 'KELV': 'K', + 'KELVIN': 'K', + 'KELVINS': 'K', + 'KJOU': 'kJ/mol', + 'KJOULES/MOL': 'kJ/mol', + 'KJOULES/MOLE': 'kJ/mol'} + +def strip_nonascii(s): + return s.encode('ascii', 'ignore').decode() + + +def compatible_quantities(quantity_basis, units): + if quantity_basis == 'mol': + return 'molec' not in units + elif quantity_basis == 'molec': + return 'molec' in units or 'mol' not in units + else: + raise ValueError('Unknown quantity basis: "{}"'.format(quantity_basis)) + + +class InputError(Exception): + """ + An exception class for exceptional behavior involving Chemkin-format + mechanism files. Pass a string describing the circumstances that caused + the exceptional behavior. + """ + def __init__(self, message, *args, **kwargs): + if args or kwargs: + super().__init__(message.format(*args, **kwargs)) + else: + super().__init__(message) + + +class Species: + def __init__(self, label, sites=None): + self.label = label + self.thermo = None + self.transport = None + self.sites = sites + self.composition = None + self.note = None + + def __str__(self): + return self.label + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('name', node.label), + ('composition', FlowMap(node.composition.items()))]) + if node.thermo: + out['thermo'] = node.thermo + if node.transport: + out['transport'] = node.transport + if node.sites: + out['sites'] = node.sites + if node.note: + out['note'] = node.note + return representer.represent_dict(out) + + +class Nasa7: + """ + Thermodynamic data parameterized as two seven-coefficient NASA + polynomials. + See https://cantera.org/science/science-species.html#the-nasa-7-coefficient-polynomial-parameterization + """ + def __init__(self, *, Tmin, Tmax, Tmid, low_coeffs, high_coeffs, note=''): + self.Tmin = Tmin + self.Tmax = Tmax + self.Tmid = Tmid + self.low_coeffs = low_coeffs + self.high_coeffs = high_coeffs + self.note = note + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('model', 'NASA7')]) + out['temperature-ranges'] = FlowList([node.Tmin, node.Tmid, node.Tmax]) + out['data'] = [FlowList(node.low_coeffs), FlowList(node.high_coeffs)] + if node.note: + note = textwrap.dedent(node.note.rstrip()) + if '\n' in note: + note = yaml.scalarstring.PreservedScalarString(note) + out['note'] = note + return representer.represent_dict(out) + + +class Nasa9: + """ + Thermodynamic data parameterized as any number of nine-coefficient NASA + polynomials. + See https://cantera.org/science/science-species.html#the-nasa-9-coefficient-polynomial-parameterization + + :param data: + List of polynomials, where each polynomial is written as + ``` + [(T_low, T_high), [a_0, a_1, ..., a_8]] + ``` + """ + def __init__(self, *, data, note=''): + self.note = note + self.data = list(sorted(data)) + self.Tranges = [self.data[0][0][0]] + for i in range(1, len(data)): + if abs(self.data[i-1][0][1] - self.data[i][0][0]) > 0.01: + raise ValueError('NASA9 polynomials contain non-adjacent temperature ranges') + self.Tranges.append(self.data[i][0][0]) + self.Tranges.append(self.data[-1][0][1]) + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('model', 'NASA9')]) + out['temperature-ranges'] = FlowList(node.Tranges) + out['data'] = [FlowList(poly) for (trange, poly) in node.data] + if node.note: + out['note'] = node.note + return representer.represent_dict(out) + + +class Reaction: + """ + :param index: + A unique nonnegative integer index + :param reactants: + A list of `(stoichiometry, species name)` tuples + :param products: + A list of `(stoichiometry, species name)` tuples + :param kinetics: + A `KineticsModel` instance which describes the rate constant + :param reversible: + Boolean indicating whether the reaction is reversible + :param duplicate: + Boolean indicating whether the reaction is a known (permitted) duplicate + :param forward_orders: + A dictionary specifying a non-default reaction order (value) for each + specified species (key) + :param third_body: + A string name used for the third-body species written in + pressure-dependent reaction types (usually "M") + """ + + def __init__(self, parser, index=-1, reactants=None, products=None, + kinetics=None, reversible=True, duplicate=False, + forward_orders=None, third_body=None): + self.parser = parser + self.index = index + self.reactants = reactants # list of (stoichiometry, species) tuples + self.products = products # list of (stoichiometry, species) tuples + self.kinetics = kinetics + self.reversible = reversible + self.duplicate = duplicate + self.forward_orders = forward_orders or {} + self.third_body = '' + self.comment = '' + + def _coeff_string(self, coeffs): + L = [] + for stoichiometry, species in coeffs: + if stoichiometry != 1: + L.append('{0} {1}'.format(stoichiometry, species)) + else: + L.append(str(species)) + expression = ' + '.join(L) + expression += self.kinetics.reaction_string_suffix(self.third_body) + return expression + + def __str__(self): + """ + Return a string representation of the reaction, e.g. 'A + B <=> C + D'. + """ + return '{}{}{}'.format(self._coeff_string(self.reactants), + ' <=> ' if self.reversible else ' => ', + self._coeff_string(self.products)) + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('equation', str(node))]) + out.yaml_add_eol_comment('Reaction {}'.format(node.index), 'equation') + if node.duplicate: + out['duplicate'] = True + node.kinetics.reduce(out) + if node.forward_orders: + out['orders'] = FlowMap(node.forward_orders) + if any((float(x) < 0 for x in node.forward_orders.values())): + out['negative-orders'] = True + node.parser.warn('Negative reaction order for reaction {} ({}).'.format( + node.index, str(node))) + reactant_names = {r[1].label for r in node.reactants} + if any((species not in reactant_names for species in node.forward_orders)): + out['nonreactant-orders'] = True + node.parser.warn('Non-reactant order for reaction {} ({}).'.format( + node.index, str(node))) + if node.comment: + comment = textwrap.dedent(node.comment.rstrip()) + if '\n' in comment: + comment = yaml.scalarstring.PreservedScalarString(comment) + out['note'] = comment + return representer.represent_dict(out) + + +class KineticsModel: + """ + A base class for kinetics models + """ + pressure_dependent = None # overloaded in derived classes + + def __init__(self): + self.efficiencies = {} + + def reaction_string_suffix(self, species): + """ + Suffix for reactant and product strings, used for pressure-dependent + reactions + """ + return '' + + def reduce(self, output): + """ + Assign data from this object to the YAML mapping ``output`` + """ + raise InputError('reduce is not implemented for objects of class {}', + self.__class__.__name__) + + +class Arrhenius: + """ + Represent a modified Arrhenius rate. + + :param A: + The pre-exponential factor, given as a tuple consisting of a floating + point value and a units string + :param b: + The temperature exponent + :param Ea: + The activation energy, given as a tuple consisting of a floating + point value and a units string + """ + def __init__(self, A=0.0, b=0.0, Ea=0.0, *, parser): + self.A = A + self.b = b + self.Ea = Ea + self.parser = parser + + def as_yaml(self, extra=()): + out = FlowMap(extra) + if compatible_quantities(self.parser.output_quantity_units, self.A[1]): + out['A'] = self.A[0] + else: + out['A'] = "{0:e} {1}".format(*self.A) + + out['b'] = self.b + + if self.Ea[1] == self.parser.output_energy_units: + out['Ea'] = self.Ea[0] + else: + out['Ea'] = "{0} {1}".format(*self.Ea) + + return out + + +class ElementaryRate(KineticsModel): + """ + A reaction rate described by a single Arrhenius expression. + See https://cantera.org/science/reactions.html#reactions-with-a-pressure-independent-rate + + :param rate: + The Arrhenius expression describing this reaction rate. + """ + pressure_dependent = False + + def __init__(self, rate, **kwargs): + KineticsModel.__init__(self, **kwargs) + self.rate = rate + + def reduce(self, output): + output['rate-constant'] = self.rate.as_yaml() + if self.rate.A[0] < 0: + output['negative-A'] = True + +class SurfaceRate(KineticsModel): + """ + An Arrhenius-like reaction occurring on a surface + See https://cantera.org/science/reactions.html#surface-reactions + + :param rate: + The Arrhenius expression describing this reaction rate. + :param coverages: + A list of tuples where each tuple specifies the coverage dependencies + for a species, in the form `(species_name, a_k, m_k, E_k)` + :param is_sticking: + True if the Arrhenius expression is a parameterization of a sticking + coefficient, rather than the rate constant itself. + :param motz_wise: + True if the sticking coefficient should be translated into a rate + coefficient using the correction factor developed by Motz & Wise for + reactions with high (near-unity) sticking coefficients + """ + pressure_dependent = False + + def __init__(self, *, rate, coverages, is_sticking, motz_wise, **kwargs): + KineticsModel.__init__(self, **kwargs) + self.rate = rate + self.coverages = coverages + self.is_sticking = is_sticking + self.motz_wise = motz_wise + + def reduce(self, output): + if self.is_sticking: + output['sticking-coefficient'] = self.rate.as_yaml() + else: + output['rate-constant'] = self.rate.as_yaml() + + if self.motz_wise is not None: + output['Motz-Wise'] = self.motz_wise + + if self.coverages: + covdeps = BlockMap() + for species,A,m,E in self.coverages: + # Energy units for coverage modification match energy units for + # base reaction + if self.rate.Ea[1] != self.rate.parser.output_energy_units: + E = '{} {}'.format(E, self.rate.Ea[1]) + covdeps[species] = FlowList([A, m, E]) + output['coverage-dependencies'] = covdeps + + +class PDepArrhenius(KineticsModel): + """ + A rate calculated by interpolating between Arrhenius expressions at + various pressures. + See https://cantera.org/science/reactions.html#pressure-dependent-arrhenius-rate-expressions-p-log + + :param pressures: + A list of pressures at which Arrhenius expressions are given. + :param pressure_units: + A string indicating the units used for the pressures + :param arrhenius: + A list of `Arrhenius` objects at each given pressure + """ + pressure_dependent = True + + def __init__(self, *, pressures, pressure_units, arrhenius, **kwargs): + KineticsModel.__init__(self, **kwargs) + self.pressures = pressures + self.pressure_units = pressure_units + self.arrhenius = arrhenius or [] + + def reduce(self, output): + output['type'] = 'pressure-dependent-Arrhenius' + rates = [] + for pressure, arrhenius in zip(self.pressures, self.arrhenius): + rates.append(arrhenius.as_yaml( + [('P', '{0} {1}'.format(pressure, self.pressure_units))])) + output['rate-constants'] = rates + + +class Chebyshev(KineticsModel): + """ + A rate calculated in terms of a bivariate Chebyshev polynomial. + See https://cantera.org/science/reactions.html#chebyshev-reaction-rate-expressions + + :param coeffs: + Matrix of Chebyshev coefficients, dimension N_T by N_P + :param Tmin: + Minimum temperature for which the parameterization is valid + :param Tmax: + Maximum temperature for which the parameterization is valid + :param Pmin: + Minimum pressure for which the parameterization is valid, given as a + `(value, units)` tuple + :param Pmax: + Maximum pressure for which the parameterization is valid, given as a + `(value, units)` tuple + :param quantity_units: + Quantity units for the rate constant + """ + pressure_dependent = True + + def __init__(self, coeffs, *, Tmin, Tmax, Pmin, Pmax, quantity_units, + **kwargs): + KineticsModel.__init__(self, **kwargs) + self.Tmin = Tmin + self.Tmax = Tmax + self.Pmin = Pmin + self.Pmax = Pmax + self.coeffs = coeffs + self.quantity_units = quantity_units + + def reaction_string_suffix(self, species): + return ' (+{})'.format(species if species else 'M') + + def reduce(self, output): + output['type'] = 'Chebyshev' + output['temperature-range'] = FlowList([self.Tmin, self.Tmax]) + output['pressure-range'] = FlowList(['{0} {1}'.format(*self.Pmin), + '{0} {1}'.format(*self.Pmax)]) + if self.quantity_units is not None: + output['units'] = FlowMap([('quantity', self.quantity_units)]) + output['data'] = [FlowList(float(v) for v in row) for row in self.coeffs] + + +class ThreeBody(KineticsModel): + """ + A rate calculated for a reaction which includes a third-body collider. + See https://cantera.org/science/reactions.html#three-body-reactions + + :param high_rate: + The Arrhenius kinetics (high-pressure limit) + :param efficiencies: + A mapping of species names to collider efficiencies + """ + pressure_dependent = True + + def __init__(self, high_rate=None, efficiencies=None, **kwargs): + KineticsModel.__init__(self, **kwargs) + self.high_rate = high_rate + self.efficiencies = efficiencies or {} + + def reaction_string_suffix(self, species): + return ' + M' + + def reduce(self, output): + output['type'] = 'three-body' + output['rate-constant'] = self.high_rate.as_yaml() + if self.high_rate.A[0] < 0: + output['negative-A'] = True + if self.efficiencies: + output['efficiencies'] = FlowMap(self.efficiencies) + + +class Falloff(ThreeBody): + """ + A rate for a pressure-dependent falloff reaction. + See https://cantera.org/science/reactions.html#falloff-reactions + + :param low_rate: + The Arrhenius kinetics at the low-pressure limit + :param high_rate: + The Arrhenius kinetics at the high-pressure limit + :param efficiencies: + A mapping of species names to collider efficiencies + :param F: + Falloff function parameterization + """ + def __init__(self, low_rate=None, F=None, **kwargs): + ThreeBody.__init__(self, **kwargs) + self.low_rate = low_rate + self.F = F + + def reaction_string_suffix(self, species): + return ' (+{})'.format(species) + + def reduce(self, output): + output['type'] = 'falloff' + output['low-P-rate-constant'] = self.low_rate.as_yaml() + output['high-P-rate-constant'] = self.high_rate.as_yaml() + if self.high_rate.A[0] < 0 and self.low_rate.A[0] < 0: + output['negative-A'] = True + if self.F: + self.F.reduce(output) + if self.efficiencies: + output['efficiencies'] = FlowMap(self.efficiencies) + + +class ChemicallyActivated(ThreeBody): + """ + A rate for a chemically-activated reaction. + See https://cantera.org/science/reactions.html#chemically-activated-reactions + + :param low_rate: + The Arrhenius kinetics at the low-pressure limit + :param high_rate: + The Arrhenius kinetics at the high-pressure limit + :param efficiencies: + A mapping of species names to collider efficiencies + :param F: + Falloff function parameterization + """ + def __init__(self, low_rate=None, F=None, **kwargs): + ThreeBody.__init__(self, **kwargs) + self.low_rate = low_rate + self.F = F + + def reaction_string_suffix(self, species): + return ' (+{})'.format(species) + + def reduce(self, output): + output['type'] = 'chemically-activated' + output['low-P-rate-constant'] = self.low_rate.as_yaml() + output['high-P-rate-constant'] = self.high_rate.as_yaml() + if self.high_rate.A[0] < 0 and self.low_rate.A[0] < 0: + output['negative-A'] = True + if self.F: + self.F.reduce(output) + if self.efficiencies: + output['efficiencies'] = FlowMap(self.efficiencies) + + +class Troe: + """ + The Troe falloff function, described with either 3 or 4 parameters. + See https://cantera.org/science/reactions.html#the-troe-falloff-function + """ + def __init__(self, A=0.0, T3=0.0, T1=0.0, T2=None): + self.A = A + self.T3 = T3 + self.T1 = T1 + self.T2 = T2 + + def reduce(self, output): + troe = FlowMap([('A', self.A), ('T3', self.T3), ('T1', self.T1)]) + if self.T2 is not None: + troe['T2'] = self.T2 + output['Troe'] = troe + + +class Sri: + """ + The SRI falloff function, described with either 3 or 5 parameters. + See https://cantera.org/science/reactions.html#the-sri-falloff-function + """ + def __init__(self, *, A, B, C, D=None, E=None): + self.A = A + self.B = B + self.C = C + self.D = D + self.E = E + + def reduce(self, output): + sri = FlowMap([('A', self.A), ('B', self.B), ('C', self.C)]) + if self.D: + sri['D'] = self.D + if self.E: + sri['E'] = self.E + + output['SRI'] = sri + + +class TransportData: + geometry_flags = ['atom', 'linear', 'nonlinear'] + + def __init__(self, label, geometry, well_depth, collision_diameter, + dipole_moment, polarizability, z_rot, note=''): + + try: + geometry = int(geometry) + except ValueError: + raise InputError( + "Bad geometry flag '{}' for species '{}', is the flag a float " + "or character? It should be an integer.", geometry, label) + if geometry not in (0, 1, 2): + raise InputError("Bad geometry flag '{}' for species '{}'", + geometry, label) + + self.geometry = self.geometry_flags[int(geometry)] + self.well_depth = float(well_depth) + self.collision_diameter = float(collision_diameter) + self.dipole_moment = float(dipole_moment) + self.polarizability = float(polarizability) + self.z_rot = float(z_rot) + self.note = note.strip() + + @classmethod + def to_yaml(cls, representer, node): + out = BlockMap([('model', 'gas'), + ('geometry', node.geometry), + ('well-depth', node.well_depth), + ('diameter', node.collision_diameter)]) + if node.dipole_moment: + out['dipole'] = node.dipole_moment + if node.polarizability: + out['polarizability'] = node.polarizability + if node.z_rot: + out['rotational-relaxation'] = node.z_rot + if node.note: + out['note'] = node.note + return representer.represent_dict(out) + + +def fortFloat(s): + """ + Convert a string representation of a floating point value to a float, + allowing for some of the peculiarities of allowable Fortran representations. + """ + return float(s.strip().lower().replace('d', 'e').replace('e ', 'e+')) + + +def get_index(seq, value): + """ + Find the first location in *seq* which contains a case-insensitive, + whitespace-insensitive match for *value*. Returns *None* if no match is + found. + """ + if isinstance(seq, str): + seq = seq.split() + value = value.lower().strip() + for i, item in enumerate(seq): + if item.lower() == value: + return i + return None + + +def contains(seq, value): + if isinstance(seq, str): + return value.lower() in seq.lower() + else: + return get_index(seq, value) is not None + + +class Surface: + def __init__(self, name, site_density): + self.name = name + self.site_density = site_density + self.species_list = [] + self.reactions = [] + + +class Parser: + def __init__(self): + self.processed_units = False + self.energy_units = 'cal/mol' # for the current REACTIONS section + self.output_energy_units = 'cal/mol' # for the output file + self.quantity_units = 'mol' # for the current REACTIONS section + self.output_quantity_units = 'mol' # for the output file + self.motz_wise = None + self.warning_as_error = True + + self.elements = [] + self.element_weights = {} # for custom elements only + self.species_list = [] # bulk species only + self.species_dict = {} # bulk and surface species + self.surfaces = [] + self.reactions = [] + self.header_lines = [] + self.extra = {} # for extra entries + self.files = [] # input file names + + def warn(self, message): + if self.warning_as_error: + raise InputError(message) + else: + logging.warning(message) + + @staticmethod + def parse_composition(elements, nElements, width): + """ + Parse the elemental composition from a 7 or 9 coefficient NASA polynomial + entry. + """ + composition = {} + for i in range(nElements): + symbol = elements[width*i:width*i+2].strip() + count = elements[width*i+2:width*i+width].strip() + if not symbol: + continue + try: + # Convert to float first for cases where ``count`` is a string + # like "2.00". + count = int(float(count)) + if count: + composition[symbol.capitalize()] = count + except ValueError: + pass + return composition + + @staticmethod + def get_rate_constant_units(length_dims, length_units, quantity_dims, + quantity_units, time_dims=1, time_units='s'): + + units = '' + if length_dims: + units += length_units + if length_dims > 1: + units += '^' + str(length_dims) + if quantity_dims: + units += '/' + quantity_units + if quantity_dims > 1: + units += '^' + str(quantity_dims) + if time_dims: + units += '/' + time_units + if time_dims > 1: + units += '^' + str(time_dims) + if units.startswith('/'): + units = '1' + units + return units + + def add_element(self, element_string): + if '/' in element_string: + name, weight, _ = element_string.split('/') + weight = fortFloat(weight) + name = name.capitalize() + self.elements.append(name) + self.element_weights[name] = weight + else: + self.elements.append(element_string.capitalize()) + + def read_NASA7_entry(self, lines, TintDefault, comments): + """ + Read a thermodynamics entry for one species in a Chemkin-format file + (consisting of two 7-coefficient NASA polynomials). Returns the label of + the species, the thermodynamics model as a :class:`Nasa7` object, and + the elemental composition of the species. + + For more details on this format, see `Debugging common errors in CK files + `__. + """ + identifier = lines[0][0:24].split() + species = identifier[0].strip() + + if len(identifier) > 1: + note = ''.join(identifier[1:]).strip() + else: + note = '' + + comments = '\n'.join(c.rstrip() for c in comments if c.strip()) + if comments and note: + note = '\n'.join((note, comments)) + elif comments: + note = comments + + # Normal method for specifying the elemental composition + composition = self.parse_composition(lines[0][24:44], 4, 5) + + # Chemkin-style extended elemental composition: additional lines + # indicated by '&' continuation character on preceding lines. Element + # names and abundances are separated by whitespace (not fixed width) + if lines[0].rstrip().endswith('&'): + complines = [] + for i in range(len(lines)-1): + if lines[i].rstrip().endswith('&'): + complines.append(lines[i+1]) + else: + break + lines = [lines[0]] + lines[i+1:] + comp = ' '.join(line.rstrip('&\n') for line in complines).split() + composition = {} + for i in range(0, len(comp), 2): + composition[comp[i].capitalize()] = int(comp[i+1]) + + # Non-standard extended elemental composition data may be located beyond + # column 80 on the first line of the thermo entry + if len(lines[0]) > 80: + elements = lines[0][80:] + composition2 = self.parse_composition(elements, len(elements)//10, 10) + composition.update(composition2) + + if not composition: + raise InputError("Error parsing elemental composition for " + "species '{}'", species) + + # Extract the NASA polynomial coefficients + # Remember that the high-T polynomial comes first! + Tmin = fortFloat(lines[0][45:55]) + Tmax = fortFloat(lines[0][55:65]) + try: + Tint = fortFloat(lines[0][65:75]) + except ValueError: + Tint = TintDefault + + high_coeffs = [fortFloat(lines[i][j:k]) + for i,j,k in [(1,0,15), (1,15,30), (1,30,45), (1,45,60), + (1,60,75), (2,0,15), (2,15,30)]] + low_coeffs = [fortFloat(lines[i][j:k]) + for i,j,k in [(2,30,45), (2,45,60), (2,60,75), (3,0,15), + (3,15,30), (3,30,45), (3,45,60)]] + + # Duplicate the valid set of coefficients if only one range is provided + if all(c == 0 for c in low_coeffs) and Tmin == Tint: + low_coeffs = high_coeffs + elif all(c == 0 for c in high_coeffs) and Tmax == Tint: + high_coeffs = low_coeffs + + # Construct and return the thermodynamics model + thermo = Nasa7(Tmin=Tmin, Tmax=Tmax, Tmid=Tint, + low_coeffs=low_coeffs, high_coeffs=high_coeffs, + note=note) + + return species, thermo, composition + + def read_NASA9_entry(self, entry, comments): + """ + Read a thermodynamics ``entry`` for one species given as one or more + 9-coefficient NASA polynomials, written in the format described in + Appendix A of NASA Reference Publication 1311 (McBride and Gordon, 1996). + Returns the label of the species, the thermodynamics model as a + :class:`Nasa9` object, and the elemental composition of the species + """ + tokens = entry[0].split() + species = tokens[0] + note = ' '.join(tokens[1:]) + N = int(entry[1][:2]) + note2 = entry[1][3:9].strip() + if note and note2: + note = '{0} [{1}]'.format(note, note2) + elif note2: + note = note2 + + comments = '\n'.join(c.rstrip() for c in comments if c.strip()) + if comments and note: + note = '\n'.join((note, comments)) + elif comments: + note = comments + + composition = self.parse_composition(entry[1][10:50], 5, 8) + + polys = [] + try: + for i in range(N): + A, B, C = entry[2+3*i:2+3*(i+1)] + Trange = [fortFloat(A[1:11]), fortFloat(A[11:21])] + coeffs = [fortFloat(B[0:16]), fortFloat(B[16:32]), + fortFloat(B[32:48]), fortFloat(B[48:64]), + fortFloat(B[64:80]), fortFloat(C[0:16]), + fortFloat(C[16:32]), fortFloat(C[48:64]), + fortFloat(C[64:80])] + polys.append((Trange, coeffs)) + except (IndexError, ValueError) as err: + raise InputError('Error while reading thermo entry for species {}:\n{}', + species, err) + + thermo = Nasa9(data=polys, note=note) + + return species, thermo, composition + + def setup_kinetics(self): + # We look for species including the next permissible character. '\n' is + # appended to the reaction string to identify the last species in the + # reaction string. Checking this character is necessary to correctly + # identify species with names ending in '+' or '='. + self.species_tokens = set() + for next_char in ('<', '=', '(', '+', '\n'): + self.species_tokens.update(k + next_char for k in self.species_dict) + self.other_tokens = {'M': 'third-body', 'm': 'third-body', + '(+M)': 'falloff3b', '(+m)': 'falloff3b', + '<=>': 'equal', '=>': 'equal', '=': 'equal', + 'HV': 'photon', 'hv': 'photon'} + self.other_tokens.update(('(+{})'.format(k), 'falloff3b: {}'.format(k)) + for k in self.species_dict) + self.Slen = max(map(len, self.other_tokens)) + + def read_kinetics_entry(self, entry, surface): + """ + Read a kinetics ``entry`` for a single reaction as loaded from a + Chemkin-format file. Returns a :class:`Reaction` object with the + reaction and its associated kinetics. + """ + + # Handle non-default units which apply to this entry + energy_units = self.energy_units + quantity_units = self.quantity_units + if 'units' in entry.lower(): + for units in sorted(QUANTITY_UNITS, key=lambda k: -len(k)): + pattern = re.compile(r'units *\/ *{} *\/'.format(re.escape(units)), + flags=re.IGNORECASE) + m = pattern.search(entry) + if m: + entry = pattern.sub('', entry) + quantity_units = QUANTITY_UNITS[units] + break + + for units in sorted(ENERGY_UNITS, key=lambda k: -len(k)): + pattern = re.compile(r'units *\/ *{} *\/'.format(re.escape(units)), + re.IGNORECASE) + m = pattern.search(entry) + if m: + entry = pattern.sub('', entry) + energy_units = ENERGY_UNITS[units] + break + + lines = entry.strip().splitlines() + + # The first line contains the reaction equation and a set of modified Arrhenius parameters + tokens = lines[0].split() + A = float(tokens[-3]) + b = float(tokens[-2]) + Ea = float(tokens[-1]) + reaction = ''.join(tokens[:-3]) + '\n' + original_reaction = reaction # for use in error messages + + # Identify tokens in the reaction expression in order of + # decreasing length + locs = {} + for i in range(self.Slen, 0, -1): + for j in range(len(reaction)-i+1): + test = reaction[j:j+i] + if test in self.species_tokens: + reaction = reaction[:j] + ' '*(i-1) + reaction[j+i-1:] + locs[j] = test[:-1], 'species' + elif test in self.other_tokens: + reaction = reaction[:j] + '\n'*i + reaction[j+i:] + locs[j] = test, self.other_tokens[test] + + # Anything that's left should be a stoichiometric coefficient or a '+' + # between species + for token in reaction.split(): + j = reaction.find(token) + i = len(token) + reaction = reaction[:j] + ' '*i + reaction[j+i:] + if token == '+': + continue + + try: + locs[j] = int(token), 'coeff' + except ValueError: + try: + locs[j] = float(token), 'coeff' + except ValueError: + raise InputError('Unexpected token "{}" in reaction expression "{}".', + token, original_reaction) + + reactants = [] + products = [] + stoichiometry = 1 + lhs = True + for token, kind in [v for k,v in sorted(locs.items())]: + if kind == 'equal': + reversible = token in ('<=>', '=') + lhs = False + elif kind == 'coeff': + stoichiometry = token + elif lhs: + reactants.append((stoichiometry, token, kind)) + stoichiometry = 1 + else: + products.append((stoichiometry, token, kind)) + stoichiometry = 1 + + if lhs: + raise InputError("Failed to find reactant/product delimiter in reaction string.") + + # Create a new Reaction object for this reaction + reaction = Reaction(reactants=[], products=[], reversible=reversible, + parser=self) + + def parse_expression(expression, dest): + third_body_name = None + third_body = False # simple third body reaction (non-falloff) + photon = False + for stoichiometry, species, kind in expression: + if kind == 'third-body': + third_body = True + third_body_name = 'M' + elif kind == 'falloff3b': + third_body_name = 'M' + elif kind.startswith('falloff3b:'): + third_body_name = kind.split()[1] + elif kind == 'photon': + photon = True + else: + dest.append((stoichiometry, self.species_dict[species])) + + return third_body_name, third_body, photon + + third_body_name_r, third_body, photon_r = parse_expression(reactants, reaction.reactants) + third_body_name_p, third_body, photon_p = parse_expression(products, reaction.products) + + if third_body_name_r != third_body_name_p: + raise InputError('Third bodies do not match: "{}" and "{}" in' + ' reaction entry:\n\n{}', third_body_name_r, third_body_name_p, entry) + + if photon_r: + raise InputError('Reactant photon not supported. ' + 'Found in reaction:\n{}', entry.strip()) + if photon_p and reversible: + self.warn('Found reversible reaction containing a product photon:' + '\n{0}\nIf the "--permissive" option was specified, this will ' + 'be converted to an irreversible reaction with the photon ' + 'removed.'.format(entry.strip())) + reaction.reversible = False + + reaction.third_body = third_body_name_r + + # Determine the appropriate units for k(T) and k(T,P) based on the number of reactants + # This assumes elementary kinetics for all reactions + rStoich = sum(r[0] for r in reaction.reactants) + (1 if third_body else 0) + if rStoich < 1: + raise InputError('No reactant species for reaction {}.', reaction) + + length_dim = 3 * (rStoich - 1) + quantity_dim = rStoich - 1 + kunits = self.get_rate_constant_units(length_dim, 'cm', + quantity_dim, quantity_units) + klow_units = self.get_rate_constant_units(length_dim + 3, 'cm', + quantity_dim + 1, quantity_units) + + # The rest of the first line contains Arrhenius parameters + arrhenius = Arrhenius( + A=(A, kunits), + b=b, + Ea=(Ea, energy_units), + parser=self + ) + + low_rate = None + high_rate = None + falloff = None + pdep_arrhenius = [] + efficiencies = {} + coverages = [] + cheb_coeffs = [] + revReaction = None + is_sticking = None + motz_wise = None + Tmin = Tmax = Pmin = Pmax = None # Chebyshev parameters + degreeT = degreeP = None + + # Note that the subsequent lines could be in any order + for line in lines[1:]: + if not line.strip(): + continue + tokens = line.split('/') + parsed = False + + if 'stick' in line.lower(): + parsed = True + is_sticking = True + + if 'mwon' in line.lower(): + parsed = True + motz_wise = True + + if 'mwoff' in line.lower(): + parsed = True + motz_wise = False + + if 'dup' in line.lower(): + # Duplicate reaction + parsed = True + reaction.duplicate = True + + if 'low' in line.lower(): + # Low-pressure-limit Arrhenius parameters for "falloff" reaction + parsed = True + tokens = tokens[1].split() + low_rate = Arrhenius( + A=(float(tokens[0].strip()), klow_units), + b=float(tokens[1].strip()), + Ea=(float(tokens[2].strip()), energy_units), + parser=self + ) + + elif 'high' in line.lower(): + # High-pressure-limit Arrhenius parameters for "chemically + # activated" reaction + parsed = True + tokens = tokens[1].split() + high_rate = Arrhenius( + A=(float(tokens[0].strip()), kunits), + b=float(tokens[1].strip()), + Ea=(float(tokens[2].strip()), energy_units), + parser=self + ) + # Need to fix units on the base reaction: + arrhenius.A = (arrhenius.A[0], klow_units) + + elif 'rev' in line.lower(): + parsed = True + reaction.reversible = False + tokens = tokens[1].split() + # If the A factor in the rev line is zero, don't create the reverse reaction + if float(tokens[0].strip()) != 0.0: + # Create a reaction proceeding in the opposite direction + revReaction = Reaction(reactants=reaction.products, + products=reaction.reactants, + third_body=reaction.third_body, + reversible=False, + parser=self) + + rev_rate = Arrhenius( + A=(float(tokens[0].strip()), klow_units), + b=float(tokens[1].strip()), + Ea=(float(tokens[2].strip()), energy_units), + parser=self + ) + if third_body: + revReaction.kinetics = ThreeBody(rev_rate) + else: + revReaction.kinetics = ElementaryRate(rev_rate) + + elif 'ford' in line.lower(): + parsed = True + tokens = tokens[1].split() + reaction.forward_orders[tokens[0].strip()] = float(tokens[1]) + + elif 'troe' in line.lower(): + # Troe falloff parameters + parsed = True + tokens = tokens[1].split() + falloff = Troe(A=float(tokens[0].strip()), + T3=float(tokens[1].strip()), + T1=float(tokens[2].strip()), + T2=float(tokens[3].strip()) if len(tokens) > 3 else None) + elif 'sri' in line.lower(): + # SRI falloff parameters + parsed = True + tokens = tokens[1].split() + A = float(tokens[0].strip()) + B = float(tokens[1].strip()) + C = float(tokens[2].strip()) + try: + D = float(tokens[3].strip()) + E = float(tokens[4].strip()) + except (IndexError, ValueError): + D = None + E = None + + if D is None or E is None: + falloff = Sri(A=A, B=B, C=C) + else: + falloff = Sri(A=A, B=B, C=C, D=D, E=E) + + elif 'cov' in line.lower(): + parsed = True + C = tokens[1].split() + coverages.append( + [C[0], fortFloat(C[1]), fortFloat(C[2]), fortFloat(C[3])]) + + elif 'cheb' in line.lower(): + # Chebyshev parameters + parsed = True + tokens = [t.strip() for t in tokens] + if contains(tokens, 'TCHEB'): + index = get_index(tokens, 'TCHEB') + tokens2 = tokens[index+1].split() + Tmin = float(tokens2[0].strip()) + Tmax = float(tokens2[1].strip()) + if contains(tokens, 'PCHEB'): + index = get_index(tokens, 'PCHEB') + tokens2 = tokens[index+1].split() + Pmin = (float(tokens2[0].strip()), 'atm') + Pmax = (float(tokens2[1].strip()), 'atm') + if contains(tokens, 'TCHEB') or contains(tokens, 'PCHEB'): + pass + elif degreeT is None or degreeP is None: + tokens2 = tokens[1].split() + degreeT = int(float(tokens2[0].strip())) + degreeP = int(float(tokens2[1].strip())) + cheb_coeffs.extend([float(t.strip()) for t in tokens2[2:]]) + else: + tokens2 = tokens[1].split() + cheb_coeffs.extend([float(t.strip()) for t in tokens2]) + + elif 'plog' in line.lower(): + # Pressure-dependent Arrhenius parameters + parsed = True + tokens = tokens[1].split() + pdep_arrhenius.append([float(tokens[0].strip()), Arrhenius( + A=(float(tokens[1].strip()), kunits), + b=float(tokens[2].strip()), + Ea=(float(tokens[3].strip()), energy_units), + parser=self + )]) + elif len(tokens) >= 2: + # Assume a list of collider efficiencies + parsed = True + for collider, efficiency in zip(tokens[0::2], tokens[1::2]): + efficiencies[collider.strip()] = float(efficiency.strip()) + + if not parsed: + raise InputError('Unparsable line:\n"""\n{}\n"""', line) + + # Decide which kinetics to keep and store them on the reaction object. + # At most one of the special cases should be true + tests = [cheb_coeffs, pdep_arrhenius, low_rate, high_rate, third_body, + surface] + if sum(bool(t) for t in tests) > 1: + raise InputError('Reaction {} contains parameters for more than ' + 'one reaction type.', original_reaction) + + if cheb_coeffs: + if Tmin is None or Tmax is None: + raise InputError('Missing TCHEB line for reaction {}', reaction) + if Pmin is None or Pmax is None: + raise InputError('Missing PCHEB line for reaction {}', reaction) + if len(cheb_coeffs) != degreeT * degreeP: + raise InputError('Incorrect number of Chebyshev coefficients. ' + 'Expected {}*{} = {} but got {}', degreeT, degreeP, + degreeT * degreeP, len(cheb_coeffs)) + if quantity_units == self.quantity_units: + quantity_units = None + reaction.kinetics = Chebyshev( + Tmin=Tmin, Tmax=Tmax, Pmin=Pmin, Pmax=Pmax, + quantity_units=quantity_units, + coeffs=np.array(cheb_coeffs, np.float64).reshape((degreeT, degreeP))) + elif pdep_arrhenius: + reaction.kinetics = PDepArrhenius( + pressures=[P for P, arrh in pdep_arrhenius], + pressure_units="atm", + arrhenius=[arrh for P, arrh in pdep_arrhenius] + ) + elif low_rate is not None: + reaction.kinetics = Falloff(high_rate=arrhenius, + low_rate=low_rate, + F=falloff, + efficiencies=efficiencies) + elif high_rate is not None: + reaction.kinetics = ChemicallyActivated(high_rate=high_rate, + low_rate=arrhenius, + F=falloff, + efficiencies=efficiencies) + elif third_body: + reaction.kinetics = ThreeBody(high_rate=arrhenius, + efficiencies=efficiencies) + elif reaction.third_body: + raise InputError('Reaction equation implies pressure ' + 'dependence but no alternate rate parameters (i.e. HIGH or ' + 'LOW) were given for reaction {}', reaction) + elif surface: + reaction.kinetics = SurfaceRate(rate=arrhenius, + coverages=coverages, + is_sticking=is_sticking, + motz_wise=motz_wise) + else: + reaction.kinetics = ElementaryRate(arrhenius) + + if revReaction: + revReaction.duplicate = reaction.duplicate + revReaction.kinetics.efficiencies = reaction.kinetics.efficiencies + + return reaction, revReaction + + def load_extra_file(self, path): + """ + Load YAML-formatted entries from ``path`` on disk. + """ + with open(path, 'rt', encoding="utf-8") as stream: + yml = yaml.round_trip_load(stream) + + # do not overwrite reserved field names + reserved = {'generator', 'input-files', 'cantera-version', 'date', + 'units', 'phases', 'species', 'reactions'} + reserved &= set(yml.keys()) + if reserved: + raise InputError("The YAML file '{}' provided as '--extra' input " + "must not redefine reserved field name: " + "'{}'".format(path, reserved)) + + # replace header lines + if 'description' in yml: + if isinstance(yml['description'], str): + if self.header_lines: + self.header_lines += [''] + self.header_lines += yml.pop('description').split('\n') + else: + raise InputError("The alternate description provided in " + "'{}' needs to be a string".format(path)) + + # remainder + self.extra = yml + + def load_chemkin_file(self, path, skip_undeclared_species=True, surface=False): + """ + Load a Chemkin-format input file from ``path`` on disk. + """ + transportLines = [] + self.line_number = 0 + + with open(path, 'r', errors='ignore') as ck_file: + + def readline(): + self.line_number += 1 + line = strip_nonascii(ck_file.readline()) + if '!' in line: + return line.split('!', 1) + elif line: + return line, '' + else: + return None, None + + # @TODO: This loop is a bit of a mess, and could probably be cleaned + # up by refactoring it into a set of methods for processing each + # input file section. + line, comment = readline() + advance = True + inHeader = True + header = [] + indent = 80 + while line is not None: + tokens = line.split() or [''] + if inHeader and not line.strip(): + header.append(comment.rstrip()) + if comment.strip() != '': # skip indent calculation if empty + indent = min(indent, re.search('[^ ]', comment).start()) + + if tokens[0].upper().startswith('ELEM'): + inHeader = False + tokens = tokens[1:] + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('SPEC', 'SPECIES'): + self.warn('"ELEMENTS" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + tokens.pop() + break + + line, comment = readline() + # Normalize custom atomic weights + line = re.sub(r'\s*/\s*([0-9\.EeDd+-]+)\s*/', r'/\1/ ', line) + tokens.extend(line.split()) + + for token in tokens: + if token.upper() == 'END': + break + self.add_element(token) + + elif tokens[0].upper().startswith('SPEC'): + # List of species identifiers + species = tokens[1:] + inHeader = False + comments = {} + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS', 'TRAN', + 'TRANSPORT', 'THER', 'THERMO'): + self.warn('"SPECIES" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + species.pop() + # Fix the case where there THERMO ALL or REAC UNITS + # ends the species section + if (species[-1].upper().startswith('THER') or + species[-1].upper().startswith('REAC')): + species.pop() + break + + line, comment = readline() + comment = comment.strip() + line_species = line.split() + if len(line_species) == 1 and comment: + comments[line_species[0]] = comment + species.extend(line_species) + + for token in species: + if token.upper() == 'END': + break + if token in self.species_dict: + species = self.species_dict[token] + self.warn('Found additional declaration of species {}'.format(species)) + else: + species = Species(label=token) + if token in comments: + species.note = comments[token] + self.species_dict[token] = species + self.species_list.append(species) + + elif tokens[0].upper().startswith('SITE'): + # List of species identifiers for surface species + if '/' in tokens[0]: + surf_name = tokens[0].split('/')[1] + else: + surf_name = 'surface{}'.format(len(self.surfaces)+1) + tokens = tokens[1:] + site_density = None + for token in tokens[:]: + if token.upper().startswith('SDEN/'): + site_density = fortFloat(token.split('/')[1]) + tokens.remove(token) + + if site_density is None: + raise InputError('SITE section defined with no site density') + self.surfaces.append(Surface(name=surf_name, + site_density=site_density)) + surf = self.surfaces[-1] + + inHeader = False + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS', 'THER', + 'THERMO'): + self.warn('"SITE" section implicitly ended by start of ' + 'next section on line {}.'.format(self.line_number)) + advance = False + tokens.pop() + # Fix the case where there THERMO ALL or REAC UNITS + # ends the species section + if (tokens[-1].upper().startswith('THER') or + tokens[-1].upper().startswith('REAC')): + tokens.pop() + break + + line, comment = readline() + tokens.extend(line.split()) + + for token in tokens: + if token.upper() == 'END': + break + if token.count('/') == 2: + # species occupies a specific number of sites + token, sites, _ = token.split('/') + sites = float(sites) + else: + sites = None + if token in self.species_dict: + species = self.species_dict[token] + self.warn('Found additional declaration of species {0}'.format(species)) + else: + species = Species(label=token, sites=sites) + self.species_dict[token] = species + surf.species_list.append(species) + + elif tokens[0].upper().startswith('THER') and contains(line, 'NASA9'): + inHeader = False + entryLength = None + entry = [] + # Gather comments on lines preceding and within this entry + comments = [] + while line is not None and get_index(line, 'END') != 0: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS', 'TRAN', 'TRANSPORT'): + self.warn('"THERMO" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + tokens.pop() + break + + line, comment = readline() + comments.append(comment) + if not line: + continue + + if entryLength is None: + entryLength = 0 + # special case if (redundant) temperature ranges are + # given as the first line + try: + s = line.split() + float(s[0]), float(s[1]), float(s[2]) + continue + except (IndexError, ValueError): + pass + + entry.append(line) + if len(entry) == 2: + entryLength = 2 + 3 * int(line.split()[0]) + + if len(entry) == entryLength: + label, thermo, comp = self.read_NASA9_entry(entry, comments) + comments = [] + entry = [] + if label not in self.species_dict: + if skip_undeclared_species: + logging.info('Skipping unexpected species "{0}" while reading thermodynamics entry.'.format(label)) + continue + else: + # Add a new species entry + species = Species(label=label) + self.species_dict[label] = species + self.species_list.append(species) + else: + species = self.species_dict[label] + + # use the first set of thermo data found + if species.thermo is not None: + self.warn('Found additional thermo entry for species {0}. ' + 'If --permissive was given, the first entry is used.'.format(label)) + else: + species.thermo = thermo + species.composition = comp + + elif tokens[0].upper().startswith('THER'): + # List of thermodynamics (hopefully one per species!) + inHeader = False + line, comment = readline() + if line is not None and get_index(line, 'END') is None: + TintDefault = float(line.split()[1]) + thermo = [] + current = [] + # Gather comments on lines preceding and within this entry + comments = [comment] + while line is not None and get_index(line, 'END') != 0: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS', 'TRAN', 'TRANSPORT'): + self.warn('"THERMO" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + tokens.pop() + break + + if comment: + current.append('!'.join((line, comment))) + else: + current.append(line) + if len(line) >= 80 and line[79] in ['1', '2', '3', '4']: + thermo.append(line) + if line[79] == '4': + try: + label, thermo, comp = self.read_NASA7_entry(thermo, TintDefault, comments) + except Exception as e: + error_line_number = self.line_number - len(current) + 1 + error_entry = ''.join(current).rstrip() + logging.info( + 'Error while reading thermo entry starting on line {0}:\n' + '"""\n{1}\n"""'.format(error_line_number, error_entry) + ) + raise + + if label not in self.species_dict: + if skip_undeclared_species: + logging.info('Skipping unexpected species "{0}" while reading thermodynamics entry.'.format(label)) + thermo = [] + line, comment = readline() + current = [] + comments = [comment] + continue + else: + # Add a new species entry + species = Species(label=label) + self.species_dict[label] = species + self.species_list.append(species) + else: + species = self.species_dict[label] + + # use the first set of thermo data found + if species.thermo is not None: + self.warn('Found additional thermo entry for species {0}. ' + 'If --permissive was given, the first entry is used.'.format(label)) + else: + species.thermo = thermo + species.composition = comp + + thermo = [] + current = [] + comments = [] + elif thermo and thermo[-1].rstrip().endswith('&'): + # Include Chemkin-style extended elemental composition + thermo.append(line) + line, comment = readline() + comments.append(comment) + + elif tokens[0].upper().startswith('REAC'): + # Reactions section + inHeader = False + for token in tokens[1:]: + token = token.upper() + if token in ENERGY_UNITS: + self.energy_units = ENERGY_UNITS[token] + if not self.processed_units: + self.output_energy_units = ENERGY_UNITS[token] + elif token in QUANTITY_UNITS: + self.quantity_units = QUANTITY_UNITS[token] + if not self.processed_units: + self.output_quantity_units = QUANTITY_UNITS[token] + elif token == 'MWON': + self.motz_wise = True + elif token == 'MWOFF': + self.motz_wise = False + else: + raise InputError("Unrecognized token on REACTIONS line, {0!r}", token) + + self.processed_units = True + + kineticsList = [] + commentsList = [] + startLines = [] + kinetics = '' + comments = '' + + line, comment = readline() + if surface: + reactions = self.surfaces[-1].reactions + else: + reactions = self.reactions + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('TRAN', 'TRANSPORT'): + self.warn('"REACTIONS" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + break + + lineStartsWithComment = not line and comment + line = line.rstrip() + comment = comment.rstrip() + + if '=' in line and not lineStartsWithComment: + # Finish previous record + if comment: + # End of line comment belongs with this reaction + comments += comment + '\n' + comment = '' + kineticsList.append(kinetics) + commentsList.append(comments) + startLines.append(self.line_number) + kinetics = '' + comments = '' + + if line.strip(): + kinetics += line + '\n' + if comment: + comments += comment + '\n' + + line, comment = readline() + + # Don't forget the last reaction! + if kinetics.strip() != '': + kineticsList.append(kinetics) + commentsList.append(comments) + + # We don't actually know whether comments belong to the + # previous or next reaction, but to keep them positioned + # correctly, we associate them with the next reaction. A + # comment after the last reaction is associated with that + # reaction + if kineticsList and kineticsList[0] == '': + kineticsList.pop(0) + final_comment = commentsList.pop() + if final_comment and commentsList[-1]: + commentsList[-1] = commentsList[-1].rstrip() + '\n' + final_comment + elif final_comment: + commentsList[-1] = final_comment + + self.setup_kinetics() + for kinetics, comment, line_number in zip(kineticsList, commentsList, startLines): + try: + reaction, revReaction = self.read_kinetics_entry(kinetics, surface) + except Exception as e: + self.line_number = line_number + logging.info('Error reading reaction starting on ' + 'line {0}:\n"""\n{1}\n"""'.format( + line_number, kinetics.rstrip())) + raise + reaction.line_number = line_number + reaction.comment = comment + reactions.append(reaction) + if revReaction is not None: + revReaction.line_number = line_number + reactions.append(revReaction) + + elif tokens[0].upper().startswith('TRAN'): + inHeader = False + line, comment = readline() + transport_start_line = self.line_number + while line is not None and get_index(line, 'END') is None: + # Grudging support for implicit end of section + start = line.strip().upper().split() + if start and start[0] in ('REAC', 'REACTIONS'): + self.warn('"TRANSPORT" section implicitly ended by start of ' + 'next section on line {0}.'.format(self.line_number)) + advance = False + tokens.pop() + break + + if comment: + transportLines.append('!'.join((line, comment))) + else: + transportLines.append(line) + line, comment = readline() + + elif line.strip(): + raise InputError('Section starts with unrecognized keyword' + '\n"""\n{}\n"""', line.rstrip()) + + if advance: + line, comment = readline() + else: + advance = True + + for h in header: + self.header_lines.append(h[indent:]) + + self.check_duplicate_reactions() + + for index, reaction in enumerate(self.reactions): + reaction.index = index + 1 + + if transportLines: + self.parse_transport_data(transportLines, path, transport_start_line) + + def check_duplicate_reactions(self): + """ + Check for marked (and unmarked!) duplicate reactions. Raise exception + for unmarked duplicate reactions. + + Pressure-independent and pressure-dependent reactions are treated as + different, so they don't need to be marked as duplicate. + """ + possible_duplicates = defaultdict(list) + for r in self.reactions: + # sort reactants by name, so disordered duplicate will be caught + reactants = r.reactants + reactant_names = [s[1].label for s in reactants] + reactants = [s for _, s in sorted(zip(reactant_names, reactants))] + + # sort products by name, so disordered duplicate will be caught + products = r.products + product_names = [s[1].label for s in products] + products = [s for _, s in sorted(zip(product_names, products))] + + k = (tuple(reactants), tuple(products), r.kinetics.pressure_dependent) + k_rev = (tuple(products), tuple(reactants), r.kinetics.pressure_dependent) + + # check for undeclared duplicate written in opposite direction + if (k_rev in possible_duplicates and + (r.reversible or + any([rxn.reversible for rxn in possible_duplicates[k_rev]]))): + + possible_duplicates[k_rev].append(r) + else: + possible_duplicates[k].append(r) + + for reactions in possible_duplicates.values(): + for r1,r2 in itertools.combinations(reactions, 2): + if r1.duplicate and r2.duplicate: + pass # marked duplicate reaction + elif (type(r1.kinetics) == ThreeBody and + type(r2.kinetics) != ThreeBody): + pass + elif (type(r1.kinetics) != ThreeBody and + type(r2.kinetics) == ThreeBody): + pass + elif (hasattr(r1.third_body, 'upper') and + r1.third_body.upper() == 'M' and + r1.kinetics.efficiencies.get(r2.third_body) == 0): + pass # explicit zero efficiency + elif (hasattr(r2.third_body, 'upper') and + r2.third_body.upper() == 'M' and + r2.kinetics.efficiencies.get(r1.third_body) == 0): + pass # explicit zero efficiency + elif r1.third_body != r2.third_body: + pass # distinct third bodies + else: + raise InputError( + 'Encountered unmarked duplicate reaction {} ' + '(See lines {} and {} of the input file.).', + r1, r1.line_number, r2.line_number) + + def parse_transport_data(self, lines, filename, line_offset): + """ + Parse the Chemkin-format transport data in ``lines`` (a list of strings) + and add that transport data to the previously-loaded species. + """ + + for i,line in enumerate(lines): + original_line = line + line = line.strip() + if not line or line.startswith('!'): + continue + if get_index(line, 'END') == 0: + break + + if '!' in line: + line, comment = line.split('!', 1) + else: + comment = '' + + data = line.split() + + speciesName = data[0] + if speciesName in self.species_dict: + if len(data) != 7: + raise InputError('Unable to parse line {} of {}:\n"""\n{}"""\n' + '6 transport parameters expected, but found {}.', + line_offset + i, filename, original_line, len(data)-1) + + if self.species_dict[speciesName].transport is None: + self.species_dict[speciesName].transport = TransportData(*data, note=comment) + else: + self.warn('Ignoring duplicate transport data' + ' for species "{}" on line {} of "{}".'.format( + speciesName, line_offset + i, filename)) + + + def write_yaml(self, name='gas', out_name='mech.yaml'): + emitter = yaml.YAML() + emitter.width = 70 + + emitter.register_class(Species) + emitter.register_class(Nasa7) + emitter.register_class(Nasa9) + emitter.register_class(TransportData) + emitter.register_class(Reaction) + + with open(out_name, 'w') as dest: + have_transport = True + for s in self.species_list: + if not s.transport: + have_transport = False + + surface_names = [] + n_reacting_phases = 0 + if self.reactions: + n_reacting_phases += 1 + for surf in self.surfaces: + surface_names.append(surf.name) + if surf.reactions: + n_reacting_phases += 1 + + # Write header lines + desc = '\n'.join(line.rstrip() for line in self.header_lines) + desc = desc.strip('\n') + desc = textwrap.dedent(desc) + if desc.strip(): + emitter.dump({'description': yaml.scalarstring.PreservedScalarString(desc)}, dest) + + # Additional information regarding conversion + files = [os.path.basename(f) for f in self.files] + metadata = BlockMap([ + ('generator', 'ck2yaml'), + ('input-files', FlowList(files)), + ('cantera-version', '2.5.0a4'), + ('date', formatdate(localtime=True)), + ]) + if desc.strip(): + metadata.yaml_set_comment_before_after_key('generator', before='\n') + emitter.dump(metadata, dest) + + # Write extra entries + if self.extra: + extra = BlockMap(self.extra) + key = list(self.extra.keys())[0] + extra.yaml_set_comment_before_after_key(key, before='\n') + emitter.dump(extra, dest) + + units = FlowMap([('length', 'cm'), ('time', 's')]) + units['quantity'] = self.output_quantity_units + units['activation-energy'] = self.output_energy_units + units_map = BlockMap([('units', units)]) + units_map.yaml_set_comment_before_after_key('units', before='\n') + emitter.dump(units_map, dest) + + phases = [] + reactions = [] + if name is not None: + phase = BlockMap() + phase['name'] = name + phase['thermo'] = 'ideal-gas' + phase['elements'] = FlowList(self.elements) + phase['species'] = FlowList(S.label for S in self.species_list) + if self.reactions: + phase['kinetics'] = 'gas' + if n_reacting_phases == 1: + reactions.append(('reactions', self.reactions)) + else: + rname = '{}-reactions'.format(name) + phase['reactions'] = [rname] + reactions.append((rname, self.reactions)) + if have_transport: + phase['transport'] = 'mixture-averaged' + phase['state'] = FlowMap([('T', 300.0), ('P', '1 atm')]) + phases.append(phase) + + for surf in self.surfaces: + # Write definitions for surface phases + phase = BlockMap() + phase['name'] = surf.name + phase['thermo'] = 'ideal-surface' + phase['elements'] = FlowList(self.elements) + phase['species'] = FlowList(S.label for S in surf.species_list) + phase['site-density'] = surf.site_density + if self.motz_wise is not None: + phase['Motz-Wise'] = self.motz_wise + if surf.reactions: + phase['kinetics'] = 'surface' + if n_reacting_phases == 1: + reactions.append(('reactions', surf.reactions)) + else: + rname = '{}-reactions'.format(surf.name) + phase['reactions'] = [rname] + reactions.append((rname, surf.reactions)) + phase['state'] = FlowMap([('T', 300.0), ('P', '1 atm')]) + phases.append(phase) + + if phases: + phases_map = BlockMap([('phases', phases)]) + phases_map.yaml_set_comment_before_after_key('phases', before='\n') + emitter.dump(phases_map, dest) + + # Write data on custom elements + if self.element_weights: + elements = [] + for name, weight in sorted(self.element_weights.items()): + E = BlockMap([('symbol', name), ('atomic-weight', weight)]) + elements.append(E) + elementsMap = BlockMap([('elements', elements)]) + elementsMap.yaml_set_comment_before_after_key('elements', before='\n') + emitter.dump(elementsMap, dest) + + # Write the individual species data + all_species = list(self.species_list) + for species in all_species: + if species.composition is None: + raise InputError('No thermo data found for ' + 'species {!r}'.format(species.label)) + + for surf in self.surfaces: + all_species.extend(surf.species_list) + speciesMap = BlockMap([('species', all_species)]) + speciesMap.yaml_set_comment_before_after_key('species', before='\n') + emitter.dump(speciesMap, dest) + + # Write the reactions section(s) + for label, R in reactions: + reactionsMap = BlockMap([(label, R)]) + reactionsMap.yaml_set_comment_before_after_key(label, before='\n') + emitter.dump(reactionsMap, dest) + + # Names of surface phases need to be returned so they can be imported as + # part of mechanism validation + return surface_names + + @staticmethod + def convert_mech(input_file, thermo_file=None, transport_file=None, + surface_file=None, phase_name='gas', extra_file=None, + out_name=None, quiet=False, permissive=None): + + parser = Parser() + if quiet: + logging.basicConfig(level=logging.ERROR) + else: + logging.basicConfig(level=logging.INFO) + + if permissive is not None: + parser.warning_as_error = not permissive + + if input_file: + parser.files.append(input_file) + input_file = os.path.expanduser(input_file) + if not os.path.exists(input_file): + raise IOError('Missing input file: {0!r}'.format(input_file)) + try: + # Read input mechanism files + parser.load_chemkin_file(input_file) + except Exception as err: + logging.warning("\nERROR: Unable to parse '{0}' near line {1}:\n{2}\n".format( + input_file, parser.line_number, err)) + raise + else: + phase_name = None + + if thermo_file: + parser.files.append(thermo_file) + thermo_file = os.path.expanduser(thermo_file) + if not os.path.exists(thermo_file): + raise IOError('Missing thermo file: {0!r}'.format(thermo_file)) + try: + parser.load_chemkin_file(thermo_file, + skip_undeclared_species=bool(input_file)) + except Exception: + logging.warning("\nERROR: Unable to parse '{0}' near line {1}:\n".format( + thermo_file, parser.line_number)) + raise + + if transport_file: + parser.files.append(transport_file) + transport_file = os.path.expanduser(transport_file) + if not os.path.exists(transport_file): + raise IOError('Missing transport file: {0!r}'.format(transport_file)) + with open(transport_file, 'r', errors='ignore') as f: + lines = [strip_nonascii(line) for line in f] + parser.parse_transport_data(lines, transport_file, 1) + + # Transport validation: make sure all species have transport data + for s in parser.species_list: + if s.transport is None: + raise InputError("No transport data for species '{}'.", s) + + if surface_file: + parser.files.append(surface_file) + surface_file = os.path.expanduser(surface_file) + if not os.path.exists(surface_file): + raise IOError('Missing input file: {0!r}'.format(surface_file)) + try: + # Read input mechanism files + parser.load_chemkin_file(surface_file, surface=True) + except Exception as err: + logging.warning("\nERROR: Unable to parse '{0}' near line {1}:\n{2}\n".format( + surface_file, parser.line_number, err)) + raise + + if extra_file: + parser.files.append(extra_file) + extra_file = os.path.expanduser(extra_file) + if not os.path.exists(extra_file): + raise IOError('Missing input file: {0!r}'.format(extra_file)) + try: + # Read input mechanism files + parser.load_extra_file(extra_file) + except Exception as err: + logging.warning("\nERROR: Unable to parse '{0}':\n{1}\n".format( + extra_file, err)) + raise + + if out_name: + out_name = os.path.expanduser(out_name) + else: + out_name = os.path.splitext(input_file)[0] + '.yaml' + + # Write output file + surface_names = parser.write_yaml(name=phase_name, out_name=out_name) + if not quiet: + nReactions = len(parser.reactions) + sum(len(surf.reactions) for surf in parser.surfaces) + print('Wrote YAML mechanism file to {0!r}.'.format(out_name)) + print('Mechanism contains {0} species and {1} reactions.'.format(len(parser.species_list), nReactions)) + return surface_names + + +def convert_mech(input_file, thermo_file=None, transport_file=None, + surface_file=None, phase_name='gas', extra_file=None, + out_name=None, quiet=False, permissive=None): + return Parser.convert_mech(input_file, thermo_file, transport_file, surface_file, + phase_name, extra_file, out_name, quiet, permissive) + +def main(argv): + + longOptions = ['input=', 'thermo=', 'transport=', 'surface=', 'name=', + 'extra=', 'output=', 'permissive', 'help', 'debug', 'quiet', + 'no-validate', 'id='] + + try: + optlist, args = getopt.getopt(argv, 'dh', longOptions) + options = dict() + for o,a in optlist: + options[o] = a + + if args: + raise getopt.GetoptError('Unexpected command line option: ' + + repr(' '.join(args))) + + except getopt.GetoptError as e: + print('ck2yaml.py: Error parsing arguments:') + print(e) + print('Run "ck2yaml.py --help" to see usage help.') + sys.exit(1) + + if not options or '-h' in options or '--help' in options: + print(__doc__) + sys.exit(0) + + input_file = options.get('--input') + thermo_file = options.get('--thermo') + permissive = '--permissive' in options + quiet = '--quiet' in options + transport_file = options.get('--transport') + surface_file = options.get('--surface') + + if '--id' in options: + phase_name = options.get('--id', 'gas') + logging.warning("\nFutureWarning: " + "Option '--id=...' will be replaced by '--name=...'") + else: + phase_name = options.get('--name', 'gas') + + if not input_file and not thermo_file: + print('At least one of the arguments "--input=..." or "--thermo=..."' + ' must be provided.\nRun "ck2yaml.py --help" to see usage help.') + sys.exit(1) + + extra_file = options.get('--extra') + + if '--output' in options: + out_name = options['--output'] + if not out_name.endswith('.yaml') and not out_name.endswith('.yml'): + out_name += '.yaml' + elif input_file: + out_name = os.path.splitext(input_file)[0] + '.yaml' + else: + out_name = os.path.splitext(thermo_file)[0] + '.yaml' + + surfaces = Parser.convert_mech(input_file, thermo_file, transport_file, + surface_file, phase_name, extra_file, + out_name, quiet, permissive) + + # Do full validation by importing the resulting mechanism + if not input_file: + # Can't validate input files that don't define a phase + return + + if '--no-validate' in options: + return + + try: + import cantera as ct + except ImportError: + print('WARNING: Unable to import Cantera Python module. Output ' + 'mechanism has not been validated') + sys.exit(0) + + try: + print('Validating mechanism...', end='') + gas = ct.Solution(out_name) + for surf_name in surfaces: + phase = ct.Interface(out_name, surf_name, [gas]) + print('PASSED.') + except RuntimeError as e: + print('FAILED.') + print(e) + sys.exit(1) + + +def script_entry_point(): + main(sys.argv[1:]) + +if __name__ == '__main__': + main(sys.argv[1:]) diff --git a/src/config_io.py b/src/config_io.py new file mode 100644 index 0000000..f8851a9 --- /dev/null +++ b/src/config_io.py @@ -0,0 +1,343 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- + +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +try: + import ruamel_yaml as yaml +except ImportError: + from ruamel import yaml + +import numpy as np + +import sys, io, pathlib, collections + +def FlowMap(*args, **kwargs): + m = yaml.comments.CommentedMap(*args, **kwargs) + m.fa.set_flow_style() + return m + +def FlowList(*args, **kwargs): + lst = yaml.comments.CommentedSeq(*args, **kwargs) + lst.fa.set_flow_style() + return lst + +# Improved float formatting requires Numpy >= 1.14 +if hasattr(np, 'format_float_positional'): + def float2string(data): + if data == 0: + return '0.0' + elif 0.01 <= abs(data) < 10000: + return np.format_float_positional(data, trim='0') + else: + return np.format_float_scientific(data, trim='0') +else: + def float2string(data): + return repr(data) + +def represent_float(self, data): + # type: (Any) -> Any + if data != data: + value = '.nan' + elif data == self.inf_value: + value = '.inf' + elif data == -self.inf_value: + value = '-.inf' + else: + value = float2string(data) + + return self.represent_scalar(u'tag:yaml.org,2002:float', value) + +yaml.RoundTripRepresenter.add_representer(float, represent_float) + +def deep_convert_dict(layer): # convert all OrderedDict into dict to remove comments + to_ret = layer # they add a space each time prrogram is opened + if isinstance(layer, collections.OrderedDict): + to_ret = dict(layer) + + try: + for key, value in to_ret.items(): + to_ret[key] = deep_convert_dict(value) + except AttributeError: + pass + + return to_ret + +def update(d, u): + for k, v in u.items(): + if isinstance(v, collections.abc.Mapping): + d[k] = update(d.get(k, {}), v) + else: + d[k] = v + return d + +class GUI_Config(yaml.YAML): + def __init__(self): + super().__init__() + self.default_flow_style = False + self.block_seq_indent = 2 + # self.indent = 4 + self.encoding = 'utf-8' + self.allow_unicode = True + self.width = 80 + + self.loader = yaml.RoundTripLoader + + self.setDefault() + + def setDefault(self): + self.settings = {'Directory Settings': { + 'directory file': '', + }, + 'Experiment Settings': { + 'temperature units': {'zone 1': 'K', 'zone 2': 'K', 'zone 5': 'K'}, + 'pressure units': {'zone 1': 'Torr', 'zone 2': 'Torr', 'zone 5': 'atm'}, + 'velocity units': 'm/s', + }, + 'Reactor Settings': { + 'reactor': 'Incident Shock Reactor', + 'solve energy': True, + 'frozen composition': False, + 'simulation end time': {'value': 12.0, 'units': 'μs'}, + 'ODE solver': 'BDF', + 'simulation interpolation factor': 1, + 'ODE tolerance': {'relative': 1E-6, 'absolute': 1E-8}, + }, + 'Optimization Settings': { + 'time uncertainty': 0.0, + 'loss function scale': 'Linear', + 'loss function alpha': -2.00, + 'loss function c': 1.00, + 'multiprocessing': True, + 'enabled': {'global': True, 'local': True}, + 'algorithm': {'global': 'CRS (Controlled Random Search)', 'local': 'Subplex'}, + 'initial step': {'global': 5.0E-2, 'local': 1.0E-3}, + 'relative x tolerance': {'global': 1.0E-3, 'local': 1.0E-4}, + 'relative fcn tolerance': {'global': 5.0E-2, 'local': 1.0E-3}, + 'weight function': { + 'max': 100.0, + 'min': [0.0, 0.0], + 'time location': [4.5, 35.0], + 'inverse growth rate': [0, 0.7], + }, + }, + 'Plot Settings': { + 'x-scale': 'linear', + 'y-scale': 'abslog', + }, + } + + def to_yaml(self, dest=None): + settings = self.settings + out = yaml.comments.CommentedMap(settings) + + # reformat certain sections + toFlowMap = [['Experiment Settings', 'temperature units'], + ['Experiment Settings', 'pressure units'], + ] + toFlowList = [['Optimization Settings', 'weight function', 'min'], + ['Optimization Settings', 'weight function', 'time location'], + ['Optimization Settings', 'weight function', 'inverse growth rate'], + ] + for FlowType, toFlow in {'Map': toFlowMap, 'List': toFlowList}.items(): + for keys in toFlow: + out_element = out + settings_element = settings + for key in keys[:-1]: + out_element = out_element[key] + settings_element = settings_element[key] + + if FlowType == 'Map': + out_element[keys[-1]] = FlowMap(settings_element[keys[-1]]) + elif FlowType == 'List': + out_element[keys[-1]] = FlowList(settings_element[keys[-1]]) + + # add spacing between main sections + for key in list(self.settings.keys())[1:]: + out.yaml_set_comment_before_after_key(key, before='\n') + + # if node.note: + # note = textwrap.dedent(node.note.rstrip()) + # if '\n' in note: + # note = yaml.scalarstring.PreservedScalarString(note) + # out['note'] = note + + # self.dump(representer.represent_dict(out), dest) + if dest is None: + self.dump(out, sys.stdout) + else: + with io.open(dest, 'w', encoding='utf-8') as configFile: + self.dump(out, configFile) + + def from_yaml(self, src=None): + if src is None: return + if not src.exists(): return + + with io.open(src, 'r', encoding='utf-8') as configFile: + data = deep_convert_dict(self.load(configFile)) + + self.settings = update(self.settings, data) + + +class GUI_settings: + def __init__(self, parent): + self.parent = parent # Need to find a better solution than passing parent + self.cfg_io = GUI_Config() + self.cfg = self.cfg_io.settings + + def load(self): + parent = self.parent + + self.cfg_io.from_yaml(parent.path['default_config']) + settings = {'directory': self.cfg['Directory Settings'], + 'exp': self.cfg['Experiment Settings'], + 'reactor': self.cfg['Reactor Settings'], + 'opt': self.cfg['Optimization Settings'], + 'plot': self.cfg['Plot Settings'], + } + + ## Set Experiment Settings ## + # Set Temperature Units + parent.T1_units_box.setCurrentText(f"[{settings['exp']['temperature units']['zone 1']}]") + parent.T2_units_box.setCurrentText(f"[{settings['exp']['temperature units']['zone 2']}]") + parent.T5_units_box.setCurrentText(f"[{settings['exp']['temperature units']['zone 5']}]") + + # Set Pressure Units + parent.P1_units_box.setCurrentText(f"[{settings['exp']['pressure units']['zone 1']}]") + parent.P2_units_box.setCurrentText(f"[{settings['exp']['pressure units']['zone 2']}]") + parent.P5_units_box.setCurrentText(f"[{settings['exp']['pressure units']['zone 5']}]") + + # Set Incident Velocity Units + parent.u1_units_box.setCurrentText(f"[{settings['exp']['velocity units']}]") + + + ## Set Reactor Settings ## + parent.reactor_select_box.setCurrentText(settings['reactor']['reactor']) + parent.solve_energy_box.setChecked(settings['reactor']['solve energy']) + parent.frozen_comp_box.setChecked(settings['reactor']['frozen composition']) + parent.end_time_value_box.setValue(settings['reactor']['simulation end time']['value']) + parent.end_time_units_box.setCurrentText(f"[{settings['reactor']['simulation end time']['units']}]") + parent.ODE_solver_box.setCurrentText(settings['reactor']['ODE solver']) + parent.sim_interp_factor_box.setValue(settings['reactor']['simulation interpolation factor']) + # parent.ODE_rtol_box.setValue(settings['reactor']['ODE tolerance']['relative']) # TODO: Temporarily disabled until box is changed + # parent.ODE_atol_box.setValue(settings['reactor']['ODE tolerance']['absolute']) # TODO: Temporarily disabled until box is changed + + ## Set Optimization Settings ## + parent.time_unc_box.setValue(settings['opt']['time uncertainty']) + parent.resid_scale_box.setCurrentIndex(parent.resid_scale_box.findText(settings['opt']['loss function scale'])) + parent.loss_alpha_box.setValue(settings['opt']['loss function alpha']) + parent.loss_c_box.setValue(settings['opt']['loss function c']) + parent.multiprocessing_box.setChecked(settings['opt']['multiprocessing']) + + # Update Global and Local Settings + for opt_type in ['global', 'local']: + if opt_type == 'global': + parent.global_opt_enable_box.setChecked(settings['opt']['enabled'][opt_type]) + parent.global_opt_choice_box.setCurrentText(settings['opt']['algorithm'][opt_type]) + else: + parent.local_opt_enable_box.setChecked(settings['opt']['enabled'][opt_type]) + parent.local_opt_choice_box.setCurrentText(settings['opt']['algorithm'][opt_type]) + + widget = parent.optimization_settings.widgets[opt_type] + widget['initial_step'].setValue(settings['opt']['initial step'][opt_type]) + widget['xtol_rel'].setValue(settings['opt']['relative x tolerance'][opt_type]) + widget['ftol_rel'].setValue(settings['opt']['relative fcn tolerance'][opt_type]) + + # Update weight function + shock = parent.display_shock + shock['weight_max'] = [settings['opt']['weight function']['max']] + shock['weight_min'] = settings['opt']['weight function']['min'] + shock['weight_shift'] = settings['opt']['weight function']['time location'] + shock['weight_k'] = settings['opt']['weight function']['inverse growth rate'] + + parent.weight.set_boxes() + + ## Set Plot Settings ## + parent.plot.signal._set_scale('x', settings['plot']['x-scale'], parent.plot.signal.ax[1], True) + parent.plot.signal._set_scale('y', settings['plot']['y-scale'], parent.plot.signal.ax[1], True) + + ## Set Shock and Directory File + parent.shock_choice_box.setValue(1) + parent.path_file_box.setPlainText(str(settings['directory']['directory file'])) + + def save(self, save_all=False): + parent = self.parent + + settings = {'directory': self.cfg['Directory Settings'], + 'exp': self.cfg['Experiment Settings'], + 'reactor': self.cfg['Reactor Settings'], + 'opt': self.cfg['Optimization Settings'], + 'plot': self.cfg['Plot Settings'], + } + + settings['directory']['directory file'] = str(parent.path['path_file']) + + ## Set Experiment Settings ## + # Set Temperature/Pressure Units + for i in [1, 2, 5]: + T_unit = eval(f'parent.T{i}_units_box.currentText()').lstrip('[').rstrip(']') + P_unit = eval(f'parent.P{i}_units_box.currentText()').lstrip('[').rstrip(']') + settings['exp']['temperature units'][f'zone {i}'] = T_unit + settings['exp']['pressure units'][f'zone {i}'] = P_unit + + # Set Incident Velocity Units + settings['exp']['velocity units'] = parent.u1_units_box.currentText().lstrip('[').rstrip(']') + + ## Set Reactor Settings ## + settings['reactor']['reactor'] = parent.reactor_select_box.currentText() + settings['reactor']['solve energy'] = parent.solve_energy_box.isChecked() + settings['reactor']['frozen composition'] = parent.frozen_comp_box.isChecked() + settings['reactor']['simulation end time']['value'] = parent.end_time_value_box.value() + sim_time_units = parent.end_time_units_box.currentText().lstrip('[').rstrip(']') + settings['reactor']['simulation end time']['units'] = sim_time_units + settings['reactor']['ODE solver'] = parent.ODE_solver_box.currentText() + settings['reactor']['simulation interpolation factor'] = parent.sim_interp_factor_box.value() + # parent.ODE_rtol_box.setValue(settings['reactor']['ODE tolerance']['relative']) # TODO: Temporarily disabled until box is changed + # parent.ODE_atol_box.setValue(settings['reactor']['ODE tolerance']['absolute']) # TODO: Temporarily disabled until box is changed + + ## Set Optimization Settings ## + settings['opt']['time uncertainty'] = parent.time_unc_box.value() + settings['opt']['loss function scale'] = parent.resid_scale_box.currentText() + settings['opt']['loss function alpha'] = parent.loss_alpha_box.value() + settings['opt']['loss function c'] = parent.loss_c_box.value() + settings['opt']['multiprocessing'] = parent.multiprocessing_box.isChecked() + + # Update Global and Local Settings + for opt_type in ['global', 'local']: + if opt_type == 'global': + settings['opt']['enabled'][opt_type] = parent.global_opt_enable_box.isChecked() + settings['opt']['algorithm'][opt_type] = parent.global_opt_choice_box.currentText() + else: + settings['opt']['enabled'][opt_type] = parent.local_opt_enable_box.isChecked() + settings['opt']['algorithm'][opt_type] = parent.local_opt_choice_box.currentText() + + widget = parent.optimization_settings.widgets[opt_type] + settings['opt']['initial step'][opt_type] = widget['initial_step'].value() + settings['opt']['relative x tolerance'][opt_type] = widget['xtol_rel'].value() + settings['opt']['relative fcn tolerance'][opt_type] = widget['ftol_rel'].value() + + # Update weight function + shock = parent.display_shock + settings['opt']['weight function']['max'] = shock['weight_max'][0] + settings['opt']['weight function']['min'] = shock['weight_min'] + settings['opt']['weight function']['time location'] = shock['weight_shift'] + settings['opt']['weight function']['inverse growth rate'] = shock['weight_k'] + + ## Set Plot Settings ## + settings['plot']['x-scale'] = parent.plot.signal.ax[1].get_xscale() + settings['plot']['y-scale'] = parent.plot.signal.ax[1].get_yscale() + + self.cfg_io.to_yaml(parent.path['default_config']) + + +if __name__ == '__main__': + gui_cfg = GUI_Config() + + path = {} + path['default_config'] = pathlib.Path('default_config.yaml') + + # gui_cfg.dump(gui_cfg.settings, sys.stdout) + gui_cfg.to_yaml(path['default_config']) + gui_cfg.from_yaml(path['default_config']) \ No newline at end of file diff --git a/src/convert_units.py b/src/convert_units.py index 606b403..b3a2684 100644 --- a/src/convert_units.py +++ b/src/convert_units.py @@ -57,6 +57,8 @@ def _arrhenius(self, rxnIdx, coeffs, conv_type): if 'pre_exponential_factor' in coef: if 'Cantera2Bilbo' in conv_type: coef[0] = 'log(A)' # Corrects shorthand + else: + coef[0] = 'A' # Corrects shorthand with np.errstate(over='raise'): try: coef[2] = conv_factor[conv_type]['A'](coef[2]) diff --git a/src/default_settings.ini b/src/default_settings.ini deleted file mode 100644 index 30db2ed..0000000 --- a/src/default_settings.ini +++ /dev/null @@ -1,23 +0,0 @@ -[Directory File] -file = D:\Travis\Documents\Code\Python\Frodo\src\Paths\styrene\2%_styrene_Apr_2015.ini - -[Experiment Settings] -start_ind = 30 -time_offset = 0.0 -time_unc = 0.1 -weight_k = 0.3 -weight_shift = 3.7 -weight_min = 0.0 - -[Optimization Settings] -num_gen = 50 -num_part = 20 -k = 2.0 -cr = 0.4 -pso_usage = 0.5 -max_step = 0.1 -beta = 0.1 -delta = 0.95 -alpha_y0 = 0.01 -f = 0.95 - diff --git a/src/error_window.py b/src/error_window.py new file mode 100644 index 0000000..b852800 --- /dev/null +++ b/src/error_window.py @@ -0,0 +1,83 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- + +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +import sys, logging, traceback +from logging.handlers import RotatingFileHandler + +from qtpy.QtWidgets import QApplication, QDialog +from qtpy import uic, QtCore, QtGui + +path = {} + +class Error_Window(QDialog): + def __init__(self, path, error_text): + super().__init__() + uic.loadUi(str(path['main']/'UI'/'error_window.ui'), self) + self.setWindowIcon(QtGui.QIcon(str(path['main']/'UI'/'graphics'/'main_icon.png'))) + self.setWindowFlags(QtCore.Qt.Window | QtCore.Qt.CustomizeWindowHint | QtCore.Qt.WindowTitleHint | + QtCore.Qt.WindowCloseButtonHint | QtCore.Qt.WindowStaysOnTopHint) + + error_text = error_text.rstrip('\n') + self.error_text_box.setText(error_text) + + self.copy_button.clicked.connect(self.copy) + self.close_button.clicked.connect(self.closeEvent) + self.installEventFilter(self) + + self.exec_() + + def copy(self): + def deselectAll(): + cursor = self.error_text_box.textCursor() + cursor.clearSelection() + self.error_text_box.setTextCursor(cursor) + + self.error_text_box.selectAll() + self.error_text_box.copy() + deselectAll() + + def eventFilter(self, obj, event): + # intercept enter, space and escape + if event.type() == QtCore.QEvent.KeyPress: + if event.key() in [QtCore.Qt.Key_Escape, QtCore.Qt.Key_Return, QtCore.Qt.Key_Space]: + self.close_button.click() + return True + + return super().eventFilter(obj, event) + + def closeEvent(self, event): + QApplication.quit() # some errors can be recovered from, maybe I shouldn't autoclose the program + +def excepthookDecorator(parent_path, shut_down): + path = parent_path + + def excepthook(type, value, tback): + shut_down['bool'] = True + + # log the exception + path['log'] = path['appdata']/'error.log' + + log_formatter = logging.Formatter('%(asctime)s %(levelname)s %(message)s') + + log_handler = RotatingFileHandler(path['log'], mode='a', maxBytes=1/2*1024*1024, # maximum of 512 kB + backupCount=1, encoding=None, delay=0) # maximum of 2 error files + log_handler.setFormatter(log_formatter) + log_handler.setLevel(logging.DEBUG) + + app_log = logging.getLogger('root') + app_log.setLevel(logging.DEBUG) + app_log.addHandler(log_handler) + + text = "".join(traceback.format_exception(type, value, tback)) + app_log.error(text) + + # call the default handler + sys.__excepthook__(type, value, tback) + + Error_Window(path, text) + + return excepthook \ No newline at end of file diff --git a/src/help_menu.py b/src/help_menu.py new file mode 100644 index 0000000..621d832 --- /dev/null +++ b/src/help_menu.py @@ -0,0 +1,86 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +from qtpy.QtWidgets import QMessageBox, QLabel +from qtpy import QtCore, QtGui +import requests, re + + +github_link = "https://github.com/Argonne-National-Laboratory/Frhodo/releases" + +class HelpMenu: + def __init__(self, parent): + self.parent = parent + + self.update_message() # Check for updates + + parent.actionUpdate_Frhodo.triggered.connect(lambda: self.update_message(show_no_update=True)) + parent.actionAbout.triggered.connect(lambda: self.showAboutBox()) + + def newVersionExists(self, current_version): + response = requests.get("https://api.github.com/repos/Argonne-National-Laboratory/Frhodo/releases/latest") + github_release_name = response.json()["name"] + github_release_version = re.findall(r'''(\d+(?:\.\d+)*)''', github_release_name)[0] + + current_version = current_version.split('.') + github_version = github_release_version.split('.') + + current_version = current_version + ['0']*(len(github_version) - len(current_version)) + github_version = github_version + ['0']*(len(current_version) - len(github_version)) + + for (v, git_v) in zip(current_version, github_version): + if int(git_v) > int(v): + return True + + return False + + def update_message(self, show_no_update=False): + parent = self.parent + url ='https://github.com/Argonne-National-Laboratory/Frhodo/releases' + + try: # this would break without internet otherwise + new_version_exists = self.newVersionExists(parent.version) + except: + return + + if new_version_exists: + text = f'Frhodo update available at:
Frhodo Github' + msgBox = self.msgBox = QMessageBox(parent) + msgBox.setWindowTitle('Frhodo') + msgBox.setText(text) + msgBox.setTextFormat(QtCore.Qt.RichText) + + for child in msgBox.children(): + if type(child) == QLabel: + if child.text() == text: + child.setToolTip(url) + child.setOpenExternalLinks(False) + child.linkActivated.connect(lambda: self.openUrl(url)) + + msgBox.show() + elif show_no_update: + msgBox = self.msgBox = QMessageBox(parent) + msgBox.setWindowTitle('Frhodo') + msgBox.setText('Frhodo is using the most current version') + msgBox.show() + + def openUrl(self, text_url): + self.msgBox.close() + url = QtCore.QUrl(text_url) + if not QtGui.QDesktopServices.openUrl(url): + QMessageBox.warning(self, 'Open Url', 'Could not open url') + + def showAboutBox(self): + parent = self.parent + url ='https://github.com/Argonne-National-Laboratory/Frhodo/' + text = [f'Frhodo {parent.version}', + 'Developed by Travis Sikes and Robert Tranter', '', + f'Home:\t Frhodo Github', '', + 'Copyright © 2020, UChicago Argonne, LLC', 'Licensed under BSD-3-Clause'] + text = '
'.join(text) + msgBox = self.msgBox = QMessageBox(parent) + msgBox.setWindowTitle('About Frhodo') + msgBox.setText(text) + msgBox.setTextFormat(QtCore.Qt.RichText) + msgBox.show() \ No newline at end of file diff --git a/src/main.py b/src/main.py index 452916b..a93f639 100644 --- a/src/main.py +++ b/src/main.py @@ -5,18 +5,21 @@ # and licensed under BSD-3-Clause. See License.txt in the top-level # directory for license and copyright information. -import os, sys, platform, multiprocessing, pathlib, logging, traceback -from logging.handlers import RotatingFileHandler +version = '1.2.5' + +import os, sys, platform, multiprocessing, pathlib # os.environ['QT_API'] = 'pyside2' # forces pyside2 -from qtpy.QtWidgets import QMainWindow, QApplication, QWidget, QDialog +from qtpy.QtWidgets import QMainWindow, QApplication, QMessageBox from qtpy import uic, QtCore, QtGui import numpy as np # from timeit import default_timer as timer -import plot, misc_widget, options_panel_widgets, convert_units, sim_explorer_widget -import mech_fcns, settings, save_widget +from plot.plot_main import All_Plots as plot +from misc_widget import MessageWindow +import appdirs, options_panel_widgets, convert_units, sim_explorer_widget +import mech_fcns, settings, config_io, save_widget, error_window, help_menu if os.environ['QT_API'] == 'pyside2': # Silence warning: "Qt WebEngine seems to be initialized from a plugin." QApplication.setAttribute(QtCore.Qt.AA_ShareOpenGLContexts) @@ -27,11 +30,21 @@ if hasattr(QtCore.Qt, 'AA_UseHighDpiPixmaps'): QApplication.setAttribute(QtCore.Qt.AA_UseHighDpiPixmaps, True) +# set main folder +path = {'main': pathlib.Path(sys.argv[0]).parents[0].resolve()} + +# set appdata folder using AppDirs library (but just using the source code file) +dirs = appdirs.AppDirs(appname='Frhodo', roaming=True, appauthor=False) +path['appdata'] = pathlib.Path(dirs.user_config_dir) +path['appdata'].mkdir(parents=True, exist_ok=True) # Make path if it doesn't exist +shut_down = {'bool': False} + class Main(QMainWindow): - def __init__(self): + def __init__(self, path, app): super().__init__() - self.path_set = settings.path(self) - uic.loadUi(str(self.path['main']/'UI'/'main_window.ui'), self) + self.app = app + self.path_set = settings.Path(self, path) + uic.loadUi(str(self.path['main']/'UI'/'main_window.ui'), self) # ~0.4 sec self.splitter.moveSplitter(0, 1) # moves splitter 0 as close to 1 as possible self.setWindowIcon(QtGui.QIcon(str(self.path['main']/'UI'/'graphics'/'main_icon.png'))) @@ -49,30 +62,41 @@ def __init__(self): self.var = {'reactor': {'t_unit_conv': 1}} self.SIM = mech_fcns.Simulation_Result() self.mech_loaded = False + self.run_block = True self.convert_units = convert_units.Convert_Units(self) self.series = settings.series(self) self.sim_explorer = sim_explorer_widget.SIM_Explorer_Widgets(self) - self.plot = plot.All_Plots(self) + self.plot = plot(self) options_panel_widgets.Initialize(self) self.mech = mech_fcns.Chemical_Mechanism() - + # Setup save sim self.save_sim = save_widget.Save_Dialog(self) self.save_sim_button.clicked.connect(self.save_sim.execute) self.action_Save.triggered.connect(self.save_sim.execute) + + if shut_down['bool']: + sys.exit() + else: + self.show() + self.app.processEvents() # allow everything to draw properly # Initialize Settings - self.initialize_settings() - - self.show() + self.initialize_settings() # ~ 4 sec + + # Setup help menu + self.version = version + help_menu.HelpMenu(self) - def initialize_settings(self): + def initialize_settings(self): # TODO: Solving for loaded shock twice + msgBox = MessageWindow(self, 'Loading...') + self.app.processEvents() + self.var['old_shock_choice'] = self.var['shock_choice'] = 1 - self.user_settings = settings.user_settings(self) - if self.path['default_settings.ini'].exists(): - self.user_settings.load(self.path['default_settings.ini']) + self.user_settings = config_io.GUI_settings(self) + self.user_settings.load() self.load_full_series = self.load_full_series_box.isChecked() # TODO: Move to somewhere else? @@ -80,9 +104,12 @@ def initialize_settings(self): if ('path_file' in self.path and os.access(self.path['path_file'], os.R_OK) and self.path['path_file'].is_file()): - self.path_set.load_dir_file(self.path['path_file']) - + self.path_set.load_dir_file(self.path['path_file']) # ~3.9 sec + self.update_user_settings() + self.run_block = False # Block multiple simulations from running during initialization + self.run_single() # Attempt simulation after initialization completed + msgBox.close() def load_mech(self, event = None): def mechhasthermo(mech_path): @@ -184,7 +211,9 @@ def update_user_settings(self, event = None): self.tree._copy_expanded_tab_rates() # copy rates and time offset self.var['time_unc'] = self.time_unc_box.value()*t_unit_conv - + + # self.user_settings.save() # saves settings everytime a variable is changed + if event is not None: sender = self.sender().objectName() if 'time_offset' in sender and hasattr(self, 'SIM'): # Don't rerun SIM if it exists @@ -207,6 +236,7 @@ def keyPressEvent(self, event): pass # print(event.modifiers(),event.text()) def run_single(self, event=None, t_save=None, rxn_changed=False): + if self.run_block: return if not self.mech_loaded: return # if mech isn't loaded successfully, exit if not hasattr(self.mech_tree, 'rxn'): return # if mech tree not set up, exit @@ -242,7 +272,7 @@ def run_single(self, event=None, t_save=None, rxn_changed=False): self.plot.signal.update_sim(self.SIM.independent_var, self.SIM.observable, rxn_changed) if tabText == 'Sim Explorer': self.sim_explorer.populate_main_parameters() - self.sim_explorer.update_plot(self.SIM) # somtimes duplicate updates + self.sim_explorer.update_plot(self.SIM) # sometimes duplicate updates else: nan = np.array([np.nan, np.nan]) self.plot.signal.update_sim(nan, nan) # make sim plot blank @@ -253,63 +283,14 @@ def run_single(self, event=None, t_save=None, rxn_changed=False): # def raise_error(self): # assert False -class Error_Window(QDialog): - def __init__(self, path): - super().__init__() - self.path = path - uic.loadUi(str(self.path['main']/'UI'/'error_window.ui'), self) - self.setWindowIcon(QtGui.QIcon(str(self.path['main']/'UI'/'graphics'/'main_icon.png'))) - self.setWindowFlags(QtCore.Qt.Window | QtCore.Qt.CustomizeWindowHint | QtCore.Qt.WindowTitleHint | - QtCore.Qt.WindowCloseButtonHint | QtCore.Qt.WindowStaysOnTopHint) - - self.close_button.clicked.connect(self.closeEvent) - self.installEventFilter(self) - - self.exec_() - - def eventFilter(self, obj, event): - # intercept enter, space and escape - if event.type() == QtCore.QEvent.KeyPress: - if event.key() in [QtCore.Qt.Key_Escape, QtCore.Qt.Key_Return, QtCore.Qt.Key_Space]: - self.close_button.click() - return True - - return super().eventFilter(obj, event) - - def closeEvent(self, event): - QApplication.quit() # some errors can be recovered from, maybe I shouldn't autoclose the program - -def excepthook(type, value, tback): - # log the exception - path = {'main': pathlib.Path(sys.argv[0]).parents[0].resolve()} - path['log'] = path['main']/'error.log' - - log_formatter = logging.Formatter('%(asctime)s %(levelname)s %(message)s') - - log_handler = RotatingFileHandler(path['log'], mode='a', maxBytes=1*1024*1024, # maximum of 1 MB - backupCount=1, encoding=None, delay=0) # maximum of 2 error files - log_handler.setFormatter(log_formatter) - log_handler.setLevel(logging.DEBUG) - - app_log = logging.getLogger('root') - app_log.setLevel(logging.DEBUG) - app_log.addHandler(log_handler) - - text = "".join(traceback.format_exception(type, value, tback)) - app_log.error(text) - - # call the default handler - sys.__excepthook__(type, value, tback) - - Error_Window(path) - -sys.excepthook = excepthook if __name__ == '__main__': if platform.system() == 'Windows': # this is required for pyinstaller on windows multiprocessing.freeze_support() + sys.excepthook = error_window.excepthookDecorator(path, shut_down) + app = QApplication(sys.argv) - main = Main() + main = Main(path, app) sys.exit(app.exec_()) \ No newline at end of file diff --git a/src/mech_fcns.py b/src/mech_fcns.py index 8457ed8..4562a3b 100644 --- a/src/mech_fcns.py +++ b/src/mech_fcns.py @@ -2,134 +2,158 @@ # and licensed under BSD-3-Clause. See License.txt in the top-level # directory for license and copyright information. -import os, io, contextlib +import os, io, stat, contextlib, pathlib, time import cantera as ct -from cantera import interrupts, ck2yaml, cti2yaml#, ctml2yaml +from cantera import interrupts, cti2yaml#, ck2yaml, ctml2yaml import numpy as np -# import scipy.integrate -# import scipy.optimize -import integrate, shock_fcns +import integrate, shock_fcns, ck2yaml +from timeit import default_timer as timer + +# list of all possible variables +all_var = {'Laboratory Time': {'SIM_name': 't_lab', 'sub_type': None}, + 'Shockwave Time': {'SIM_name': 't_shock', 'sub_type': None}, + 'Gas Velocity': {'SIM_name': 'vel', 'sub_type': None}, + 'Temperature': {'SIM_name': 'T', 'sub_type': None}, + 'Pressure': {'SIM_name': 'P', 'sub_type': None}, + 'Enthalpy': {'SIM_name': 'h', 'sub_type': ['total', 'species']}, + 'Entropy': {'SIM_name': 's', 'sub_type': ['total', 'species']}, + 'Density': {'SIM_name': 'rho', 'sub_type': None}, + 'Density Gradient': {'SIM_name': 'drhodz', 'sub_type': ['total', 'rxn']}, + '% Density Gradient': {'SIM_name': 'perc_drhodz', 'sub_type': ['rxn']}, + 'Mole Fraction': {'SIM_name': 'X', 'sub_type': ['species']}, + 'Mass Fraction': {'SIM_name': 'Y', 'sub_type': ['species']}, + 'Concentration': {'SIM_name': 'conc', 'sub_type': ['species']}, + 'Net Production Rate': {'SIM_name': 'wdot', 'sub_type': ['species']}, + 'Creation Rate': {'SIM_name': 'wdotfor', 'sub_type': ['species']}, + 'Destruction Rate': {'SIM_name': 'wdotrev', 'sub_type': ['species']}, + 'Delta Enthalpy (Heat of Reaction)':{'SIM_name': 'delta_h', 'sub_type': ['rxn']}, + 'Delta Entropy': {'SIM_name': 'delta_s', 'sub_type': ['rxn']}, + 'Equilibrium Constant': {'SIM_name': 'eq_con', 'sub_type': ['rxn']}, + 'Forward Rate Constant': {'SIM_name': 'rate_con', 'sub_type': ['rxn']}, + 'Reverse Rate Constant': {'SIM_name': 'rate_con_rev', 'sub_type': ['rxn']}, + 'Net Rate of Progress': {'SIM_name': 'net_ROP', 'sub_type': ['rxn']}, + 'Forward Rate of Progress': {'SIM_name': 'for_ROP', 'sub_type': ['rxn']}, + 'Reverse Rate of Progress': {'SIM_name': 'rev_ROP', 'sub_type': ['rxn']}} + +rev_all_var = {all_var[key]['SIM_name']: + {'name': key, 'sub_type': all_var[key]['sub_type']} for key in all_var.keys()} + +# translation dictionary between SIM name and ct.SolutionArray name +SIM_Dict = {'t_lab': 't', 't_shock': 't_shock', 'z': 'z', 'A': 'A', 'vel': 'vel', 'T': 'T', 'P': 'P', + 'h_tot': 'enthalpy_mole', 'h': 'partial_molar_enthalpies', + 's_tot': 'entropy_mole', 's': 'partial_molar_entropies', + 'rho': 'density', 'drhodz_tot': 'drhodz_tot', 'drhodz': 'drhodz', 'perc_drhodz': 'perc_drhodz', + 'Y': 'Y', 'X': 'X', 'conc': 'concentrations', 'wdot': 'net_production_rates', + 'wdotfor': 'creation_rates', 'wdotrev': 'destruction_rates', + 'delta_h': 'delta_enthalpy', 'delta_s': 'delta_entropy', + 'eq_con': 'equilibrium_constants', 'rate_con': 'forward_rate_constants', + 'rate_con_rev': 'reverse_rate_constants', 'net_ROP': 'net_rates_of_progress', + 'for_ROP': 'forward_rates_of_progress', 'rev_ROP': 'reverse_rates_of_progress'} + +class SIM_Property: + def __init__(self, name, parent=None): + self.name = name + self.parent = parent + self.conversion = None # this needs to be assigned per property + self.value = {'SI': np.array([]), 'CGS': np.array([])} + self.ndim = self.value['SI'].ndim + + def clear(self): + self.value = {'SI': np.array([]), 'CGS': np.array([])} + self.ndim = self.value['SI'].ndim + + def __call__(self, idx=None, units='CGS'): # units must be 'CGS' or 'SI' + # assumes Sim data comes in as SI and is converted to CGS + # values to be calculated post-simulation + if len(self.value['SI']) == 0 or np.isnan(self.value['SI']).all(): + parent = self.parent + if self.name == 'drhodz_tot': + self.value['SI'] = shock_fcns.drhodz(parent.states) + elif self.name == 'drhodz': + self.value['SI'] = shock_fcns.drhodz_per_rxn(parent.states) + elif self.name == 'perc_drhodz': + self.value['SI'] = parent.drhodz(units='SI').T*100/parent.drhodz_tot(units='SI')[:,None] + else: + self.value['SI'] = getattr(parent.states, SIM_Dict[self.name]) + + if self.value['SI'].ndim > 1: # Transpose if matrix + self.value['SI'] = self.value['SI'].T + + self.ndim = self.value['SI'].ndim + + # currently converts entire list of properties rather than by index + if units == 'CGS' and len(self.value['CGS']) == 0: + if self.conversion is None: + self.value['CGS'] = self.value['SI'] + else: + self.value['CGS'] = self.conversion(self.value['SI']) + + return self.value[units] + class Simulation_Result: - def __init__(self, var_val_pairs=[]): - self.units = 'SI' - self.var_list = [] + def __init__(self, num=None, states=None, reactor_vars=[]): + self.states = states + self.all_var = all_var + self.rev_all_var = rev_all_var self.reactor_var = {} - # list of all possible variables - self.all_var = {'Laboratory Time': {'SIM_name': 't_lab', 'sub_type': None}, - 'Shockwave Time': {'SIM_name': 't_shock', 'sub_type': None}, - 'Gas Velocity': {'SIM_name': 'v', 'sub_type': None}, - 'Temperature': {'SIM_name': 'T', 'sub_type': None}, - 'Pressure': {'SIM_name': 'P', 'sub_type': None}, - 'Enthalpy': {'SIM_name': 'h', 'sub_type': ['total', 'species']}, - 'Entropy': {'SIM_name': 's', 'sub_type': ['total', 'species']}, - 'Density': {'SIM_name': 'rho', 'sub_type': None}, - 'Density Gradient': {'SIM_name': 'drhodz', 'sub_type': ['total', 'rxn']}, - '% Density Gradient': {'SIM_name': 'perc_drhodz', 'sub_type': ['rxn']}, - 'Mole Fraction': {'SIM_name': 'X', 'sub_type': ['species']}, - 'Mass Fraction': {'SIM_name': 'Y', 'sub_type': ['species']}, - 'Concentration': {'SIM_name': 'conc', 'sub_type': ['species']}, - 'Net Production Rate': {'SIM_name': 'wdot', 'sub_type': ['species']}, - 'Creation Rate': {'SIM_name': 'wdotfor', 'sub_type': ['species']}, - 'Destruction Rate': {'SIM_name': 'wdotrev', 'sub_type': ['species']}, - 'Delta Enthalpy (Heat of Reaction)':{'SIM_name': 'delta_h', 'sub_type': ['rxn']}, - 'Delta Entropy': {'SIM_name': 'delta_s', 'sub_type': ['rxn']}, - 'Equilibrium Constant': {'SIM_name': 'eq_con', 'sub_type': ['rxn']}, - 'Forward Rate Constant': {'SIM_name': 'rate_con', 'sub_type': ['rxn']}, - 'Reverse Rate Constant': {'SIM_name': 'rate_con_rev', 'sub_type': ['rxn']}, - 'Net Rate of Progress': {'SIM_name': 'net_ROP', 'sub_type': ['rxn']}, - 'Forward Rate of Progress': {'SIM_name': 'for_ROP', 'sub_type': ['rxn']}, - 'Reverse Rate of Progress': {'SIM_name': 'rev_ROP', 'sub_type': ['rxn']}} - - for var_val in var_val_pairs: - setattr(self, var_val[0], [var_val[1]]) - self.var_list.append(var_val[0]) - - def append_result(self, var_val_pairs): # This appends to old values - for var_val in var_val_pairs: - getattr(self, var_val[0]).append(var_val[1]) - - def set_result(self, var_val_pairs): # This overwrites old values, currently defunct - for var_val in var_val_pairs: - setattr(self, var_val[0], [var_val[1]]) - - def finalize(self, success, ind_var, observable, units = 'CGS'): # maybe transpose based on shape - for var in self.var_list: - setattr(self, var, np.array(getattr(self, var))) - if getattr(self, var).ndim > 1: # Transpose if matrix - setattr(self, var, getattr(self, var).T) - - if hasattr(self, 'drhodz_tot') and hasattr(self, 'drhodz'): - setattr(self, 'perc_drhodz', np.divide(self.drhodz, self.drhodz_tot)*100) - self.var_list.append('perc_drhodz') - - # if hasattr(self, 't_shock'): - # setattr(self, 't_shock', getattr(self, 't_shock')*1E6) - # setattr(self, 't_lab', getattr(self, 't_lab')*1E6) - - if 'CGS' in units: - self.convert_to(units) - - # assign independent variable and observable ## TODO: refine this. Really ugly code - self.independent_var = getattr(self, ind_var) + for var in reactor_vars: + if var in self.rev_all_var: + self.reactor_var[self.rev_all_var[var]['name']] = var + + if num is None: # if no simulation stop here + self.reactor_var = {} + return + + self.conv = {'conc': 1E-3, 'wdot': 1E-3, 'P': 760/101325, 'vel': 1E2, + 'rho': 1E-3, 'drhodz_tot': 1E-5, 'drhodz': 1E-5, + 'delta_h': 1E-3/4184, 'h_tot': 1E-3/4184, 'h': 1E-3/4184, # to kcal + 'delta_s': 1/4184, 's_tot': 1/4184, 's': 1/4184, + 'eq_con': 1E3**np.array(num['reac'] - num['prod'])[:,None], + 'rate_con': np.power(1E3,num['reac']-1)[:,None], + 'rate_con_rev': np.power(1E3,num['prod']-1)[:,None], + 'net_ROP': 1E-3/3.8, # Don't understand 3.8 value + 'for_ROP': 1E-3/3.8, # Don't understand 3.8 value + 'rev_ROP': 1E-3/3.8} # Don't understand 3.8 value + + for name in reactor_vars: + property = SIM_Property(name, parent=self) + if name in self.conv: + property.conversion = lambda x, s=self.conv[name]: x*s + setattr(self, name, property) + + def set_independent_var(self, ind_var, units='CGS'): + self.independent_var = getattr(self, ind_var)(units=units) + + def set_observable(self, observable, units='CGS'): k = observable['sub'] if observable['main'] == 'Temperature': - self.observable = self.T + self.observable = self.T(units=units) elif observable['main'] == 'Pressure': - self.observable = self.P + self.observable = self.P(units=units) elif observable['main'] == 'Density Gradient': - self.observable = self.drhodz_tot + self.observable = self.drhodz_tot(units=units) elif observable['main'] == 'Mole Fraction': - self.observable = self.X + self.observable = self.X(units=units) elif observable['main'] == 'Mass Fraction': - self.observable = self.Y + self.observable = self.Y(units=units) elif observable['main'] == 'Concentration': - self.observable = self.conc - + self.observable = self.conc(units=units) + if self.observable.ndim > 1: # reduce observable down to only plotted information self.observable = self.observable[k] + + def finalize(self, success, ind_var, observable, units='CGS'): + self.set_independent_var(ind_var, units) + self.set_observable(observable, units) self.success = success - - def convert_to(self, units): - if units in self.units: return # Skip function if the units already match - - conv = {'conc': 1E-3, 'wdot': 1E-3, 'T': 1, 'P': 760/101325, 'v': 1E2, - 'rho': 1E-3, 'drhodz_tot': 1E-5, - 'delta_h': 1E-3/4184, 'h_tot': 1E-3/4184, 'h': 1E-3/4184, # to kcal - 'delta_s': 1/4184, 's_tot': 1/4184, 's': 1/4184, - 'net_ROP': 1E-3/3.8, # Don't understand 3.8 value - 'for_ROP': 1E-3/3.8, # Don't understand 3.8 value - 'rev_ROP': 1E-3/3.8} # Don't understand 3.8 value - - if hasattr(self, 'gas'): - num_reac = np.sum(self.gas.reactant_stoich_coeffs(), axis=0) - num_prod = np.sum(self.gas.product_stoich_coeffs(), axis=0) - - conv['drhodz'] = np.ones(self.gas.n_reactions)*1E-5 - conv['eq_con'] = 1E3**np.array(num_reac - num_prod) - conv['rate_con'] = np.power(1E3,num_reac-1) - conv['rate_con_rev'] = np.power(1E3,num_prod-1) - - for var, conversion in conv.items(): - if not hasattr(self, var): continue # skip loop if variable doesn't exist - - if 'CGS' in units and 'SI' in self.units: - if type(conversion) is np.ndarray: - setattr(self, var, np.multiply(getattr(self, var), conversion[:, np.newaxis])) - else: - setattr(self, var, getattr(self, var)*conversion) - elif 'SI' in units and 'CGS' in self.units: - if type(conversion) is np.ndarray: - setattr(self, var, np.divide(getattr(self, var), conversion[:, np.newaxis])) - else: - setattr(self, var, getattr(self, var)/conversion) - - self.units = units - + + class Chemical_Mechanism: def __init__(self): self.isLoaded = False + self.reactor = Reactor(self) def load_mechanism(self, path, silent=False): def loader(self, path): @@ -150,7 +174,8 @@ def loader(self, path): print('Validating mechanism...', end='') try: # This test taken from ck2cti - self.gas = ct.Solution(mech_path) + self.yaml_txt = path['Cantera_Mech'].read_text() # Storing full text could be bad if large + self.gas = ct.Solution(yaml=self.yaml_txt) for surfname in surfaces: phase = ct.Interface(outName, surfname, [self.gas]) print('PASSED.') @@ -185,6 +210,9 @@ def loader(self, path): for log_str in [ct_out, ct_err]: if log_str != '' and not silent: + if (path['Cantera_Mech'], pathlib.WindowsPath): # reformat string to remove \\ making it unable to be copy paste + cantera_path = str(path['Cantera_Mech']).replace('\\', '\\\\') + log_str = log_str.replace(cantera_path, str(path['Cantera_Mech'])) output['message'].append(log_str) output['message'].append('\n') @@ -201,9 +229,15 @@ def chemkin2cantera(self, path): else: surfaces = ck2yaml.convert_mech(path['mech'], thermo_file=None, transport_file=None, surface_file=None, phase_name='gas', out_name=path['Cantera_Mech'], quiet=False, permissive=True) - + return surfaces - + + def set_mechanism(self, mech_txt): + self.gas = ct.Solution(yaml=mech_txt) + + self.set_rate_expression_coeffs() # set copy of coeffs + self.set_thermo_expression_coeffs() # set copy of thermo coeffs + def gas(self): return self.gas def set_rate_expression_coeffs(self): @@ -214,9 +248,14 @@ def set_rate_expression_coeffs(self): if hasattr(rxn, 'rate'): attrs = [p for p in dir(rxn.rate) if not p.startswith('_')] # attributes not including __ coeffs.append({attr: getattr(rxn.rate, attr) for attr in attrs}) - coeffs_bnds.append({attr: {'resetVal': getattr(rxn.rate, attr), 'value': 1, 'type': 'F', - 'limits': [getattr(rxn.rate, attr), getattr(rxn.rate, attr)]} for attr in attrs}) - rate_bnds.append({'value': 1, 'type': 'F', 'opt': False}) + coeffs_bnds.append({attr: {'resetVal': getattr(rxn.rate, attr), + 'value': np.nan, 'type': 'F'} for attr in attrs}) + for coef_name in coeffs_bnds[-1].keys(): + coeffs_bnds[-1][coef_name]['limits'] = Uncertainty('coef', rxnNum, + coef_name=coef_name, coeffs_bnds=coeffs_bnds) + + rate_bnds.append({'value': np.nan, 'limits': None, 'type': 'F', 'opt': False}) + rate_bnds[-1]['limits'] = Uncertainty('rate', rxnNum, rate_bnds=rate_bnds) else: coeffs.append({}) coeffs_bnds.append({}) @@ -251,14 +290,17 @@ def modify_reactions(self, coeffs, rxnNums=[]): # Only works for Arrhenius e for rxnNum in rxnNums: rxn = self.gas.reaction(rxnNum) + rxnChanged = False if type(rxn) is ct.ElementaryReaction or type(rxn) is ct.ThreeBodyReaction: - # Get current values - A = coeffs[rxnNum]['pre_exponential_factor'] - b = coeffs[rxnNum]['temperature_exponent'] - Ea = coeffs[rxnNum]['activation_energy'] + for coefName in ['activation_energy', 'pre_exponential_factor', 'temperature_exponent']: + if coeffs[rxnNum][coefName] != eval(f'rxn.rate.{coefName}'): + rxnChanged = True - # Update reaction rate - rxn.rate = ct.Arrhenius(A, b, Ea) + if rxnChanged: # Update reaction rate + A = coeffs[rxnNum]['pre_exponential_factor'] + b = coeffs[rxnNum]['temperature_exponent'] + Ea = coeffs[rxnNum]['activation_energy'] + rxn.rate = ct.Arrhenius(A, b, Ea) # elif type(rxn) is ct.PlogReaction: # print(dir(rxn)) # print(rxn.rates[rxn_num]) @@ -267,8 +309,11 @@ def modify_reactions(self, coeffs, rxnNums=[]): # Only works for Arrhenius e # print(rxn.rates[rxn_num]) else: continue - - self.gas.modify_reaction(rxnNum, rxn) + + if rxnChanged: + self.gas.modify_reaction(rxnNum, rxn) + + time.sleep(5E-3) # Not sure if this is necessary, but it reduces strange behavior in incident shock reactor def modify_thermo(self, multipliers): # Only works for NasaPoly2 (NASA 7) currently for i in range(np.shape(self.gas.species_names)[0]): @@ -315,21 +360,55 @@ def set_TPX(self, T, P, X=[]): output['success'] = True return output + + def run(self, reactor_choice, t_end, T_reac, P_reac, mix, **kwargs): + return self.reactor.run(reactor_choice, t_end, T_reac, P_reac, mix, **kwargs) + + +class Uncertainty: # alternate name: why I hate pickle part 10 + def __init__(self, unc_type, rxnNum, **kwargs): + # self.gas = gas + self.unc_type = unc_type + self.rxnNum = rxnNum + self.unc_dict = kwargs - def checkRxnRates(self, gas): - limit = [1E9, 1E15, 1E21] # reaction limit [first order, second order, third order] - checkRxn = [] - for rxnIdx in range(gas.n_reactions): - coef_sum = int(sum(gas.reaction(rxnIdx).reactants.values())) - if type(gas.reactions()[rxnIdx]) is ct.ThreeBodyReaction: - coef_sum += 1 - if coef_sum > 0 and coef_sum-1 <= len(limit): # check that the limit is specified - rate = [gas.forward_rate_constants[rxnIdx], gas.reverse_rate_constants[rxnIdx]] - if (np.array(rate) > limit[coef_sum-1]).any(): # if forward or reverse rate exceeds limit - checkRxn.append(rxnIdx+1) - - return checkRxn - + def unc_fcn(self, x, uncVal, uncType): # uncertainty function + if np.isnan(uncVal): + return [np.nan, np.nan] + elif uncType == 'F': + return np.sort([x/uncVal, x*uncVal]) + elif uncType == '%': + return np.sort([x/(1+uncVal), x*(1+uncVal)]) + elif uncType == '±': + return np.sort([x-uncVal, x+uncVal]) + elif uncType == '+': + return np.sort([x, x+uncVal]) + elif uncType == '-': + return np.sort([x-uncVal, x]) + + def __call__(self, x=None): + if self.unc_type == 'rate': + #if x is None: # defaults to giving current rate bounds + # x = self.gas.forward_rate_constants[self.rxnNum] + rate_bnds = self.unc_dict['rate_bnds'] + unc_value = rate_bnds[self.rxnNum]['value'] + unc_type = rate_bnds[self.rxnNum]['type'] + return self.unc_fcn(x, unc_value, unc_type) + else: + coeffs_bnds = self.unc_dict['coeffs_bnds'] + coefName = self.unc_dict['coef_name'] + coef_dict = coeffs_bnds[self.rxnNum][coefName] + coef_val = coef_dict['resetVal'] + unc_value = coef_dict['value'] + unc_type = coef_dict['type'] + return self.unc_fcn(coef_val, unc_value, unc_type) + + +class Reactor: + def __init__(self, mech): + self.mech = mech + self.ODE_success = False + def run(self, reactor_choice, t_end, T_reac, P_reac, mix, **kwargs): def list2ct_mixture(mix): # list in the form of [[species, mol_frac], [species, mol_frac],...] return ', '.join("{!s}:{!r}".format(species, mol_frac) for (species, mol_frac) in mix) @@ -339,27 +418,41 @@ def list2ct_mixture(mix): # list in the form of [[species, mol_frac], [species if isinstance(mix, list): mix = list2ct_mixture(mix) - gas = self.gas - mech_out = self.set_TPX(T_reac, P_reac, mix) + mech_out = self.mech.set_TPX(T_reac, P_reac, mix) if not mech_out['success']: details['success'] = False details['message'] = mech_out['message'] return None, mech_out + #start = timer() if reactor_choice == 'Incident Shock Reactor': - # SIM, details = self.incident_shock_reactor(details, t_end, obs_dict, **kwargs) - SIM, details = self.incident_shock_reactor(details, t_end, **kwargs) + SIM, details = self.incident_shock_reactor(self.mech.gas, details, t_end, **kwargs) elif '0d Reactor' in reactor_choice: if reactor_choice == '0d Reactor - Constant Volume': - reactor = ct.IdealGasReactor(gas) + reactor = ct.IdealGasReactor(self.mech.gas) elif reactor_choice == '0d Reactor - Constant Pressure': - reactor = ct.IdealGasConstPressureReactor(gas) + reactor = ct.IdealGasConstPressureReactor(self.mech.gas) - SIM, details = self.zero_d_ideal_gas_reactor(reactor, details, t_end, **kwargs) + SIM, details = self.zero_d_ideal_gas_reactor(self.mech.gas, reactor, details, t_end, **kwargs) + #print('{:0.1f} us'.format((timer() - start)*1E3)) return SIM, details + + def checkRxnRates(self, gas): + limit = [1E9, 1E15, 1E21] # reaction limit [first order, second order, third order] + checkRxn = [] + for rxnIdx in range(gas.n_reactions): + coef_sum = int(sum(gas.reaction(rxnIdx).reactants.values())) + if type(gas.reactions()[rxnIdx]) is ct.ThreeBodyReaction: + coef_sum += 1 + if coef_sum > 0 and coef_sum-1 <= len(limit): # check that the limit is specified + rate = [gas.forward_rate_constants[rxnIdx], gas.reverse_rate_constants[rxnIdx]] + if (np.array(rate) > limit[coef_sum-1]).any(): # if forward or reverse rate exceeds limit + checkRxn.append(rxnIdx+1) - def incident_shock_reactor(self, details, t_end, **kwargs): + return checkRxn + + def incident_shock_reactor(self, gas, details, t_end, **kwargs): if 'u_reac' not in kwargs or 'rho1' not in kwargs: details['success'] = False details['message'] = 'velocity and rho1 not specified\n' @@ -368,17 +461,12 @@ def incident_shock_reactor(self, details, t_end, **kwargs): # set default values var = {'sim_int_f': 1, 'observable': {'main': 'Density Gradient', 'sub': 0}, 'A1': 0.2, 'As': 0.2, 'L': 0.1, 't_lab_save': None, - 'ODE_solver': 'BDF', 'rtol': 1E-4, 'atol': 1E-7} - + 'ODE_solver': 'BDF', 'rtol': 1E-4, 'atol': 1E-7} var.update(kwargs) - gas = self.gas - y0 = np.hstack((0.0, var['A1'], gas.density, var['u_reac'], gas.T, 0.0, gas.Y)) # Initial condition ode = shock_fcns.ReactorOde(gas, t_end, var['rho1'], var['L'], var['As'], var['A1'], False) - - # from timeit import default_timer as timer - # start = timer() + sol = integrate.solve_ivp(ode, [0, t_end], y0, method=var['ODE_solver'], dense_output=True, rtol=var['rtol'], atol=var['atol']) @@ -409,95 +497,41 @@ def incident_shock_reactor(self, details, t_end, **kwargs): t_sim[j:j+len(t_interp)] = t_interp j += len(t_interp) - 1 - # observable dictionary - obs_dict = {'t_lab': 't', 't_shock': 't_shock', 'z': 'z', 'A': 'A', 'v': 'v', 'T': 'T', 'P': 'gas.P', - 'h_tot': 'gas.enthalpy_mole', 'h': 'gas.partial_molar_enthalpies', - 's_tot': 'gas.entropy_mole', 's': 'gas.partial_molar_entropies', - 'rho': 'rho', - 'drhodz_tot': 'ode.drhodz(t, y)', 'drhodz': 'ode.drhodz_per_rxn(t, y)', 'perc_drhodz': '0', - 'Y': 'Y', 'X': 'gas.X', 'conc': 'gas.concentrations', 'wdot': 'gas.net_production_rates', - 'wdotfor': 'gas.creation_rates', 'wdotrev': 'gas.destruction_rates', - 'delta_h': 'gas.delta_enthalpy', 'delta_s': 'gas.delta_entropy', - 'eq_con': 'gas.equilibrium_constants', 'rate_con': 'gas.forward_rate_constants', - 'rate_con_rev': 'gas.reverse_rate_constants', 'net_ROP': 'gas.net_rates_of_progress.tolist()', - 'for_ROP': 'gas.forward_rates_of_progress.tolist()', - 'rev_ROP': 'gas.reverse_rates_of_progress.tolist()'} - - k = var['observable']['sub'] ind_var = 't_lab' # INDEPENDENT VARIABLE CURRENTLY HARDCODED FOR t_lab if var['t_lab_save'] is None: # if t_save is not being sent, only plotting variables are needed t_all = t_sim - - observables = {} - observables[ind_var] = obs_dict[ind_var] # add indendent variable to save list - if var['observable']['main'] == 'Temperature': - observables['T'] = obs_dict['T'] - elif var['observable']['main'] == 'Pressure': - observables['P'] = obs_dict['P'] - elif var['observable']['main'] == 'Density Gradient': - observables['drhodz_tot'] = obs_dict['drhodz_tot'] - elif var['observable']['main'] == 'Mole Fraction': - observables['X'] = 'gas.X[k]' - elif var['observable']['main'] == 'Mass Fraction': - observables['Y'] = 'gas.Y[k]' - elif var['observable']['main'] == 'Concentration': - observables['conc'] = 'gas.concentrations[k]' - else: t_all = np.sort(np.unique(np.concatenate((t_sim, var['t_lab_save'])))) # combine t_all and t_save, sort, only unique values - observables = obs_dict + states = ct.SolutionArray(gas, extra=['t', 't_shock', 'z', 'A', 'vel', 'drhodz_tot', 'drhodz', 'perc_drhodz']) for i, t in enumerate(t_all): # calculate from solution y = sol.sol(t) z, A, rho, v, T, t_shock = y[0:6] Y = y[6:] - gas.TDY = T, rho, Y - - data = [] - for obs, observable_fcn in observables.items(): - data.append([obs, eval(observable_fcn)]) - - if i == 0: - SIM = Simulation_Result(data) - else: - SIM.append_result(data) - # if i == np.shape(sol.t)[0] - 1: - # break + + states.append(TDY=(T, rho, Y), t=t, t_shock=t_shock, z=z, A=A, vel=v, drhodz_tot=np.nan, drhodz=np.nan, perc_drhodz=np.nan) - if var['t_lab_save'] is not None: - SIM.gas = gas + reactor_vars = ['t_lab', 't_shock', 'z', 'A', 'vel', 'T', 'P', 'h_tot', 'h', + 's_tot', 's', 'rho', 'drhodz_tot', 'drhodz', 'perc_drhodz', + 'Y', 'X', 'conc', 'wdot', 'wdotfor', 'wdotrev', 'delta_h', 'delta_s', + 'eq_con', 'rate_con', 'rate_con_rev', 'net_ROP', 'for_ROP', 'rev_ROP'] + + num = {'reac': np.sum(gas.reactant_stoich_coeffs(), axis=0), + 'prod': np.sum(gas.product_stoich_coeffs(), axis=0), + 'rxns': gas.n_reactions} + SIM = Simulation_Result(num, states, reactor_vars) SIM.finalize(self.ODE_success, ind_var, var['observable'], units='CGS') - - # Get record of all available reactor variables - SIM.reactor_var = {} - for key, val in SIM.all_var.items(): - if val['SIM_name'] in obs_dict: - SIM.reactor_var[key] = SIM.all_var[key] - # print('{:0.1f} us'.format((timer() - start)*1E3)) return SIM, details - def zero_d_ideal_gas_reactor(self, reactor, details, t_end, **kwargs): + def zero_d_ideal_gas_reactor(self, gas, reactor, details, t_end, **kwargs): # set default values var = {'sim_int_f': 1, 'observable': {'main': 'Concentration', 'sub': 0}, 't_lab_save': None, 'rtol': 1E-4, 'atol': 1E-7} var.update(kwargs) - obs_dict = {'t_lab': 'states.t[-1]', 'T': 'states.T[-1]', 'P': 'states.P[-1]', - 'h_tot': 'states.enthalpy_mole[-1]', 'h': 'states.partial_molar_enthalpies[-1]', - 's_tot': 'states.entropy_mole[-1]', 's': 'states.partial_molar_entropies[-1]', - 'rho': 'states.density[-1]', - 'Y': 'states.Y[-1]', 'X': 'states.X[-1]', 'conc': 'states.concentrations[-1]', - 'wdot': 'states.net_production_rates[-1]', - 'wdotfor': 'states.creation_rates[-1]', 'wdotrev': 'states.destruction_rates[-1]', - 'delta_h': 'states.delta_enthalpy[-1]', 'delta_s': 'states.delta_entropy[-1]', - 'eq_con': 'states.equilibrium_constants[-1]', 'rate_con': 'states.forward_rate_constants[-1]', - 'rate_con_rev': 'states.reverse_rate_constants[-1]', 'net_ROP': 'states.net_rates_of_progress[-1].tolist()', - 'for_ROP': 'states.forward_rates_of_progress[-1].tolist()', - 'rev_ROP': 'states.reverse_rates_of_progress[-1].tolist()'} - # Modify reactor if necessary for frozen composition and isothermal reactor.energy_enabled = var['solve_energy'] reactor.chemistry_enabled = not var['frozen_comp'] @@ -506,65 +540,36 @@ def zero_d_ideal_gas_reactor(self, reactor, details, t_end, **kwargs): sim = ct.ReactorNet([reactor]) sim.atol = var['atol'] sim.rtol = var['rtol'] - states = ct.SolutionArray(self.gas, extra=['t']) # set up times and observables ind_var = 't_lab' # INDEPENDENT VARIABLE CURRENTLY HARDCODED FOR t_lab - k = var['observable']['sub'] if var['t_lab_save'] is None: t_all = [t_end] - - observables = {} - observables[ind_var] = obs_dict[ind_var] # add indendent variable to save list - if var['observable']['main'] == 'Temperature': - observables['T'] = obs_dict['T'] - elif var['observable']['main'] == 'Pressure': - observables['P'] = obs_dict['P'] - elif var['observable']['main'] == 'Mole Fraction': - observables['X'] = 'states.X[-1][k]' - elif var['observable']['main'] == 'Mass Fraction': - observables['Y'] = 'states.Y[-1][k]' - elif var['observable']['main'] == 'Concentration': - observables['conc'] = 'states.concentrations[-1][k]' else: t_all = np.sort(np.unique(np.concatenate(([t_end], var['t_lab_save'])))) # combine t_end and t_save, sort, only unique values - observables = obs_dict + states = ct.SolutionArray(gas, extra=['t']) states.append(reactor.thermo.state, t = 0.0) - # --- TODO: Clean this up and turn into function since it's called twice - data = [] - for obs, observable_fcn in observables.items(): - data.append([obs, eval(observable_fcn)]) - - SIM = Simulation_Result(data) # if 'SIM' not in locals(): create, else: append - # print(sim.time, states.concentrations[-1][3]) - # --- for t in t_all: while sim.time < t: # integrator step until time > target time sim.step() if sim.time > t: # force interpolation to target time sim.advance(t) states.append(reactor.thermo.state, t=sim.time) - - data = [] - for obs, observable_fcn in observables.items(): - data.append([obs, eval(observable_fcn)]) - - SIM.append_result(data) - # print(sim.time, states.concentrations[-1][3]) self.ODE_success = True # TODO: NEED REAL ERROR CHECKING OF REACTOR SUCCESS details['success'] = True - if var['t_lab_save'] is not None: - SIM.gas = self.gas + reactor_vars = ['t_lab', 'T', 'P', 'h_tot', 'h', 's_tot', 's', 'rho', + 'Y', 'X', 'conc', 'wdot', 'wdotfor', 'wdotrev', + 'delta_h', 'delta_s', 'eq_con', 'rate_con', 'rate_con_rev', + 'net_ROP', 'for_ROP', 'rev_ROP'] + + num = {'reac': np.sum(gas.reactant_stoich_coeffs(), axis=0), + 'prod': np.sum(gas.product_stoich_coeffs(), axis=0), + 'rxns': gas.n_reactions} + SIM = Simulation_Result(num, states, reactor_vars) SIM.finalize(self.ODE_success, ind_var, var['observable'], units='CGS') - - # Get record of all available reactor variables - SIM.reactor_var = {} - for key, val in SIM.all_var.items(): - if val['SIM_name'] in obs_dict: - SIM.reactor_var[key] = SIM.all_var[key] - return SIM, details + return SIM, details \ No newline at end of file diff --git a/src/mech_widget.py b/src/mech_widget.py index 2429f8f..3640a93 100644 --- a/src/mech_widget.py +++ b/src/mech_widget.py @@ -2,7 +2,7 @@ # and licensed under BSD-3-Clause. See License.txt in the top-level # directory for license and copyright information. -import sys, ast, re +import sys, ast, re, sip import misc_widget import cantera as ct import numpy as np @@ -25,23 +25,53 @@ def __init__(self, parent): self.run_sim_on_change = True self.copyRates = False self.convert = parent.convert_units - + + self.timer = QtCore.QTimer() + + self.model = QtGui.QStandardItemModel(parent.mech_tree) + self.proxy_model = QSortFilterProxyModel(parent.mech_tree) + self.proxy_model.setSourceModel(self.model) + parent.mech_tree.setModel(self.proxy_model) + self.tree_filter = TreeFilter(parent, self.proxy_model, self.model, self._set_mech_widgets) + self.color = {'variable_rxn': QtGui.QBrush(QtGui.QColor(188, 0, 188)), 'fixed_rxn': QtGui.QBrush(QtGui.QColor(0, 0, 0))} parent.mech_tree.setRootIsDecorated(False) parent.mech_tree.setIndentation(21) - parent.mech_tree.itemClicked.connect(self.item_clicked) + parent.mech_tree.setExpandsOnDoubleClick(False) + parent.mech_tree.clicked.connect(self.item_clicked) + + # Set up right click popup menu and linked expand/collapse + parent.mech_tree.setContextMenuPolicy(QtCore.Qt.CustomContextMenu) + parent.mech_tree.customContextMenuRequested.connect(self._popup_menu) + parent.mech_tree.expanded.connect(lambda sender: self._tabExpanded(sender, True)) + parent.mech_tree.collapsed.connect(lambda sender: self._tabExpanded(sender, False)) def item_clicked(self, event): - if event.isExpanded(): - event.setExpanded(False) + ix = self.proxy_model.mapToSource(event) + item = self.model.itemFromIndex(ix) + if not hasattr(item, 'info'): return + + rxnNum = item.info['rxnNum'] + tree = self.parent().mech_tree + if tree.isExpanded(event): + tree.collapse(event) + self._tabExpanded(event, expanded=False) + item.info['isExpanded'] = False else: - event.setExpanded(True) + if not hasattr(item, 'info'): return # skip if not a reaction, hence no info + if not item.info['hasExpanded']: # forward event if tab has never expanded + self._tabExpanded(event, expanded=True) + else: + self._set_mech_widgets(item) + tree.expand(event) + item.info['isExpanded'] = True def set_trees(self, mech): parent = self.parent() - parent.mech_tree.clear() + parent.mech_tree.reset() + self.model.removeRows(0, self.model.rowCount()) if 'Chemkin' in parent.tab_select_comboBox.currentText(): self.mech_tree_type = 'Chemkin' else: @@ -81,10 +111,10 @@ def _set_mech_tree_data(self, selection, mech): # Reorder coeffs into A, n, Ea coeffs_order = [1, 2, 0] - if 'Bilbo' in selection: - coeffs = self.convert._arrhenius(i, coeffs, 'Cantera2Bilbo') - elif 'Chemkin' in selection: - coeffs = self.convert._arrhenius(i, coeffs, 'Cantera2Chemkin') + #if 'Bilbo' in selection: + # coeffs = self.convert._arrhenius(i, coeffs, 'Cantera2Bilbo') + #elif 'Chemkin' in selection: + # coeffs = self.convert._arrhenius(i, coeffs, 'Cantera2Chemkin') data.append({'num': i, 'eqn': rxn.equation, 'type': 'Arrhenius', 'coeffs': coeffs, 'coeffs_order': coeffs_order}) @@ -99,85 +129,25 @@ def _set_mech_tree_data(self, selection, mech): def _set_mech_tree(self, rxn_matrix): parent = self.parent() tree = parent.mech_tree - tree.setColumnCount(1) - tree.setHeaderLabels(['Reaction']) - - # Set up right click popup menu and linked expand/collapse - tree.setContextMenuPolicy(QtCore.Qt.CustomContextMenu) - try: # This tries to disconnect the previous signal, will fail for the first loaded shock - tree.customContextMenuRequested.disconnect() - tree.itemExpanded.disconnect() - tree.itemCollapsed.disconnect() - except: pass - tree.customContextMenuRequested.connect(self._popup_menu) - tree.itemExpanded.connect(lambda sender: self._tabExpanded(sender, True)) - tree.itemCollapsed.connect(lambda sender: self._tabExpanded(sender, False)) + #tree.setColumnCount(1) + self.model.setHorizontalHeaderLabels(['Reaction']) tree.setUpdatesEnabled(False) tree.rxn = [] for rxn in rxn_matrix: - L1 = QtWidgets.QTreeWidgetItem(tree) - L1.setText(0, ' R{:d}: {:s}'.format(rxn['num']+1, rxn['eqn'].replace('<=>', '='))) - L1.setToolTip(0, rxn['type']) - - L2 = QtWidgets.QTreeWidgetItem(L1) - - widget = rxnRate(parent, rxnType=rxn['type']) - L2.treeWidget().setItemWidget(L2, 0, widget) - L1.addChild(L2) + L1 = QtGui.QStandardItem(f" R{rxn['num']+1:d}: {rxn['eqn'].replace('<=>', '=')}") + L1.setEditable(False) + L1.setToolTip(rxn['type']) L1.info = {'tree': tree.objectName(), 'type': 'rxn tab', 'rxnNum': rxn['num'], 'rxnType': rxn['type'], - 'hasExpanded': False} - - if rxn['type'] == 'Arrhenius': - for box in [widget.uncValBox, widget.uncTypeBox]: - box.info = {'type': 'rateUnc', 'rxnNum': rxn['num']} - widget.uncValBox.valueChanged.connect(self.update_uncertainties) # no update between F and % - - len_coef = len(rxn['coeffs_order']) - tree.rxn.append({'item': L1, 'num': rxn['num'], 'rxnType': rxn['type'], - 'coef': rxn['coeffs'], 'dependent': False, 'rateBox': widget.valueBox, - 'formulaBox': [None]*len_coef, 'valueBox': [None]*len_coef, - 'uncBox': [widget.uncValBox]*(len_coef+1)}) - for coefNum in rxn['coeffs_order']: - coef = rxn['coeffs'][coefNum] - - L2 = QtWidgets.QTreeWidgetItem(L1) - widget = rateExpCoefficient(parent=parent, coef=coef) - widget.Label.setToolTip(coef[1].replace('_', ' ').title()) - if self.mech_tree_type == 'Bilbo': - widget.valueBox.setSingleStep(0.01) - elif self.mech_tree_type == 'Chemkin': - widget.valueBox.setSingleStep(0.1) - - boxes_need_info = {'value': widget.valueBox, 'formula': widget.formulaBox, - 'uncValue': widget.uncValBox, 'uncType': widget.uncTypeBox} - for type, box in boxes_need_info.items(): - box.info = {'type': type, 'rxnNum': rxn['num'], 'coefNum': coefNum, 'label': widget.Label, - 'coef': coef[0:2], 'coefAbbr': coef[0], 'coefName': coef[1], 'coefVal': coef[2]} - - widget.formulaBox.setInitialFormula() - widget.formulaBox.valueChanged.connect(self.update_value) - widget.valueBox.valueChanged.connect(self.update_value) - widget.valueBox.resetValueChanged.connect(self.update_mech_reset_value) - widget.uncValBox.valueChanged.connect(self.update_uncertainties) - - tree.rxn[-1]['formulaBox'][coefNum] = widget.formulaBox - tree.rxn[-1]['valueBox'][coefNum] = widget.valueBox - tree.rxn[-1]['uncBox'][coefNum+1] = widget.uncValBox - - L2.treeWidget().setItemWidget(L2, 0, widget) - L1.addChild(L2) - - else: # if not Arrhenius, show rate only - tree.rxn.append({'item': L1, 'num': rxn['num'], 'rxnType': rxn['type'], 'coef': [], - 'dependent': False, 'rateBox': widget.valueBox, 'formulaBox': [None], - 'valueBox': [None], 'uncBox': [None]}) + 'hasExpanded': False, 'isExpanded': False, 'rxn_details': rxn, 'row': []} + self.model.appendRow(L1) + tree.rxn.append({'item': L1, 'num': rxn['num'], 'rxnType': rxn['type'], 'dependent': False}) tree.setUpdatesEnabled(True) - self.update_box_reset_values() # updates reset values, I don't know why this is needed now + tree.sortByColumn(0, QtCore.Qt.AscendingOrder) tree.header().setStretchLastSection(True) tree.header().setSectionResizeMode(0, QHeaderView.ResizeToContents) #QHeaderView.Stretch) #QHeaderView.Interactive) - + # Set Tab Order TODO: FIX THIS ''' last_arrhenius = 0 @@ -205,6 +175,96 @@ def _set_mech_tree(self, rxn_matrix): last_arrhenius = i ''' + def _set_mech_widgets(self, sender): + def set_rate_widget(unc={}): + info = {'type': 'rateUnc', 'rxnNum': rxn['num']} + if len(unc) == 0: + widget = rxnRate(parent, info, rxnType=rxn['type']) + else: + widget = rxnRate(parent, info, rxnType=rxn['type'], unc_type=unc['type'], unc_value=unc['value']) + L1.info['row'].append({'item': QtGui.QStandardItem(''), 'widget': widget}) + L1.appendRow([L1.info['row'][-1]['item']]) + mIndex = self.proxy_model.mapFromSource(L1.info['row'][-1]['item'].index()) + tree.setIndexWidget(mIndex, L1.info['row'][-1]['widget']) + + return widget + + L1 = sender + rxn = L1.info['rxn_details'] + rxnNum = rxn['num'] + parent = self.parent() + tree = parent.mech_tree + + # clear rows of qstandarditem (L1) + L1.removeRows(0, L1.rowCount()) + + if rxn['type'] == 'Arrhenius': + widget = set_rate_widget(unc={'type': parent.mech.rate_bnds[rxnNum]['type'], + 'value': parent.mech.rate_bnds[rxnNum]['value']}) + widget.uncValBox.valueChanged.connect(self.update_uncertainties) # no update between F and % + + len_coef = len(rxn['coeffs_order']) + tree.rxn[rxnNum].update({'coef': rxn['coeffs'], 'rateBox': widget.valueBox, + 'formulaBox': [None]*len_coef, 'valueBox': [None]*len_coef, + 'uncBox': [widget.uncValBox]*(len_coef+1)}) + + for coefNum in rxn['coeffs_order']: + # convert mech coeffs to display units + coef = rxn['coeffs'][coefNum] + coef[2] = parent.mech.coeffs[rxnNum][coef[1]] + conv_type = f'Cantera2{self.mech_tree_type}' + coef = self.convert._arrhenius(rxnNum, [coef], conv_type)[0] + + unc_type = parent.mech.coeffs_bnds[rxnNum][coef[1]]['type'] + unc_value = parent.mech.coeffs_bnds[rxnNum][coef[1]]['value'] + if unc_type not in ['F', '%']: + unc_value = self.convert._arrhenius(rxnNum, [[*coef[:2], unc_value]], conv_type)[0][2] + + info = {'type': type, 'rxnNum': rxn['num'], 'coefNum': coefNum, 'label': '', + 'coef': coef[0:2], 'coefAbbr': coef[0], 'coefName': coef[1], 'coefVal': coef[2]} + + widget = rateExpCoefficient(parent, coef, info, unc_type=unc_type, unc_value=unc_value) + widget.Label.setToolTip(coef[1].replace('_', ' ').title()) + if self.mech_tree_type == 'Bilbo': + widget.valueBox.setSingleStep(0.01) + elif self.mech_tree_type == 'Chemkin': + widget.valueBox.setSingleStep(0.1) + + widget.formulaBox.setInitialFormula() + widget.formulaBox.valueChanged.connect(self.update_value) + widget.valueBox.valueChanged.connect(self.update_value) + widget.valueBox.resetValueChanged.connect(self.update_mech_reset_value) + widget.uncValBox.valueChanged.connect(self.update_uncertainties) + + tree.rxn[rxnNum]['formulaBox'][coefNum] = widget.formulaBox + tree.rxn[rxnNum]['valueBox'][coefNum] = widget.valueBox + tree.rxn[rxnNum]['uncBox'][coefNum+1] = widget.uncValBox + + L1.info['row'].append({'item': QtGui.QStandardItem(''), 'widget': widget}) + L1.appendRow([L1.info['row'][-1]['item']]) + mIndex = self.proxy_model.mapFromSource(L1.info['row'][-1]['item'].index()) + tree.setIndexWidget(mIndex, L1.info['row'][-1]['widget']) + + else: # if not Arrhenius, show rate only + widget = set_rate_widget() + tree.rxn[rxnNum].update({'coef': [], 'rateBox': widget.valueBox, 'formulaBox': [None], + 'valueBox': [None], 'uncBox': [None]}) + + # update rates and reset values of created boxes + self.update_box_reset_values(rxnNum) + self.update_rates(rxnNum) + + def currentRxn(self): + tree = self.parent().mech_tree + sender_idx = tree.selectedIndexes()[0] + ix = self.proxy_model.mapToSource(sender_idx) + selected = self.model.itemFromIndex(ix) + if hasattr(selected, 'info'): + rxnNum = selected.info['rxnNum'] + return tree.rxn[rxnNum] + else: + return None + def update_value(self, event): def getRateConst(parent, rxnNum, coefName, value): shock = parent.display_shock @@ -231,8 +291,8 @@ def getRateConst(parent, rxnNum, coefName, value): cantera_value = self.convert._arrhenius(rxnNum, deepcopy([coeffs]), conv_type) rateLimits = parent.display_shock['rate_bnds'][rxnNum] - coefLimits = parent.mech.coeffs_bnds[rxnNum][coefName]['limits'] - outside_limits = True + coefLimits = parent.mech.coeffs_bnds[rxnNum][coefName]['limits']() + outside_limits = True if not np.isnan(coefLimits).all(): # if coef limits exist, default to using these if cantera_value[0][2] < coefLimits[0]: cantera_value[0][2] = coefLimits[0] @@ -303,8 +363,14 @@ def update_rates(self, rxnNum=None): rxnNumRange = range(parent.mech.gas.n_reactions) for rxnNum in rxnNumRange: - conv = np.power(1E3, num_reac_all[rxnNum]-1) + if 'rateBox' not in parent.mech_tree.rxn[rxnNum]: + continue + rxn_rate_box = parent.mech_tree.rxn[rxnNum]['rateBox'] + if sip.isdeleted(rxn_rate_box): + continue + + conv = np.power(1E3, num_reac_all[rxnNum]-1) rxn_rate_box.setValue(np.multiply(rxn_rate[rxnNum], conv)) self._copy_expanded_tab_rates() @@ -324,10 +390,10 @@ def update_uncertainties(self, event=None, sender=None): coefUncDict = mech.coeffs_bnds[rxnNum][coefName] uncBox = parent.mech_tree.rxn[rxnNum]['uncBox'][coefNum+1] - resetVal = mech.coeffs_bnds[rxnNum][coefName]['resetVal'] coefUncDict['value'] = uncVal = uncBox.uncValue - coefUncDict['limits'] = limits = uncBox.uncFcn(resetVal) coefUncDict['type'] = uncBox.uncType + limits = coefUncDict['limits']() + coefUncDict['opt'] = True if uncVal == uncBox.minimumBaseValue: # not optimized coefUncDict['opt'] = False @@ -349,15 +415,17 @@ def update_uncertainties(self, event=None, sender=None): if 'Arrhenius' not in rxn['rxnType']: # skip if not Arrhenius mech.rate_bnds[rxnNum]['opt'] = False continue + if 'uncBox' not in rxn: + continue mech.rate_bnds[rxnNum]['value'] = uncVal = rxn['uncBox'][0].uncValue mech.rate_bnds[rxnNum]['type'] = rxn['uncBox'][0].uncType if np.isnan(uncVal) or uncVal == rxn['uncBox'][0].minimumBaseValue: # not optimized mech.rate_bnds[rxnNum]['opt'] = False - rxn['item'].setForeground(0, self.color['fixed_rxn']) + rxn['item'].setForeground(self.color['fixed_rxn']) else: mech.rate_bnds[rxnNum]['opt'] = True - rxn['item'].setForeground(0, self.color['variable_rxn']) + rxn['item'].setForeground(self.color['variable_rxn']) # for coefNum, box in enumerate(parent.mech_tree.rxn[rxnNum]['uncBox'][1:]): # coefName = parent.mech_tree.rxn[rxnNum]['coef'][coefNum][1] @@ -400,12 +468,23 @@ def update_mech_reset_value(self, event): parent.mech.coeffs_bnds[rxnNum][coefName]['resetVal'] = cantera_value[0][2] self.update_uncertainties(event, sender) # update uncertainties based on new reset value - def update_box_reset_values(self): + def update_box_reset_values(self, rxnNum=None): parent = self.parent() conv_type = 'Cantera2' + self.mech_tree_type - for rxnNum, rxn in enumerate(self.mech_tree_data): - if 'Arrhenius' not in parent.mech_tree.rxn[rxnNum]['rxnType']: # skip if not arrhenius - continue + + if rxnNum is not None: + if type(rxnNum) in [list, np.ndarray]: + rxnNumRange = rxnNum + else: + rxnNumRange = [rxnNum] + else: + rxnNumRange = range(parent.mech.gas.n_reactions) + + for rxnNum in rxnNumRange: + rxn = parent.mech_tree.rxn[rxnNum] + if ('Arrhenius' not in rxn['rxnType'] + or 'valueBox' not in rxn): continue + valBoxes = parent.mech_tree.rxn[rxnNum]['valueBox'] for n, valBox in enumerate(valBoxes): # update value boxes @@ -417,19 +496,23 @@ def update_box_reset_values(self): def update_display_type(self): parent = self.parent() - conv_type = 'Cantera2' + self.mech_tree_type - self.mech_tree_data = self._set_mech_tree_data(self.mech_tree_type, parent.mech) # recalculate mech tree data - for rxnNum, rxn in enumerate(self.mech_tree_data): + conv_type = f'Cantera2{self.mech_tree_type}' + for rxnNum, rxn in enumerate(parent.mech.coeffs): + if 'valueBox' not in parent.mech_tree.rxn[rxnNum]: continue + valBoxes = parent.mech_tree.rxn[rxnNum]['valueBox'] uncBoxes = parent.mech_tree.rxn[rxnNum]['uncBox'] for n, valBox in enumerate(valBoxes): # update value boxes - if valBox is None: # in case there is no valbox because not arrhenius + if valBox is None or sip.isdeleted(valBox): # in case there is no valbox because not arrhenius continue coefNum = valBox.info['coefNum'] coefName = valBox.info['coefName'] - silentSetValue(valBox, rxn['coeffs'][coefNum][2]) # update value - valBox.info['coefAbbr'] = rxn['coeffs'][coefNum][0] # update abbreviation + coeffs = [*valBox.info['coef'], rxn[coefName]] + coeffs = self.convert._arrhenius(rxnNum, [coeffs], conv_type)[0] + + silentSetValue(valBox, coeffs[2]) # update value + valBox.info['coefAbbr'] = f'{coeffs[0]}:' # update abbreviation valBox.info['label'].setText(valBox.info['coefAbbr']) if self.mech_tree_type == 'Bilbo': # update step size valBox.setSingleStep(0.01) @@ -448,21 +531,26 @@ def update_display_type(self): self.update_box_reset_values() self._updateDependents() # update dependents and rates - def _tabExpanded(self, sender, expanded): # set uncboxes to not set upon first expand + def _tabExpanded(self, sender_idx, expanded): # set uncboxes to not set upon first expand parent = self.parent() - if hasattr(sender, 'info') and 'Arrhenius' in sender.info['rxnType']: + ix = self.proxy_model.mapToSource(sender_idx) + sender = self.model.itemFromIndex(ix) + if hasattr(sender, 'info'): rxnNum = sender.info['rxnNum'] else: return if expanded: if sender.info['hasExpanded']: return - else: sender.info['hasExpanded'] = True - - for box in parent.mech_tree.rxn[rxnNum]['uncBox']: - # box.blockSignals(True) - box.setValue(-1) - # box.blockSignals(False) - box.valueChanged.emit(box.value()) + else: + sender.info['hasExpanded'] = True + self._set_mech_widgets(sender) + + if 'Arrhenius' in sender.info['rxnType']: + for box in parent.mech_tree.rxn[rxnNum]['uncBox']: + # box.blockSignals(True) + box.setValue(-1) + # box.blockSignals(False) + box.valueChanged.emit(box.value()) self._copy_expanded_tab_rates() else: @@ -476,13 +564,10 @@ def setCopyRates(self, event): self.copyRates = event self._copy_expanded_tab_rates() - sender = self.sender() - if len(self.sender().selectedItems()) > 0: - selected = self._find_mech_item(sender.selectedItems()[0]) - else: - selected = None + tree = self.parent().mech_tree + rxn = self.currentRxn() - popup_menu = QMenu(sender) + popup_menu = QMenu(tree) copyRatesAction = QAction('Auto Copy Rates', checkable=True) copyRatesAction.setChecked(self.copyRates) @@ -490,60 +575,69 @@ def setCopyRates(self, event): copyRatesAction.triggered.connect(lambda event: setCopyRates(self, event)) popup_menu.addSeparator() - popup_menu.addAction('Expand All', lambda: sender.expandAll()) - popup_menu.addAction('Collapse All', lambda: sender.collapseAll()) + #popup_menu.addAction('Expand All', lambda: tree.expandAll()) # bad idea slow to create many widgets + popup_menu.addAction('Collapse All', lambda: tree.collapseAll()) popup_menu.addSeparator() popup_menu.addAction('Reset All', lambda: self._reset_all()) # this causes independent/dependent to not show if right click is not on rxn - if selected is not None and 'Arrhenius' in selected['rxnType']: + if rxn is not None and 'Arrhenius' in rxn['rxnType']: popup_menu.addSeparator() dependentAction = QAction('Set Dependent', checkable=True) - dependentAction.setChecked(selected['dependent']) + dependentAction.setChecked(rxn['dependent']) popup_menu.addAction(dependentAction) - dependentAction.triggered.connect(lambda event: self._setDependence(selected, event)) + dependentAction.triggered.connect(lambda event: self._setDependence(rxn, event)) - popup_menu.exec_(sender.mapToGlobal(event)) - # popup_menu.exec_(QtGui.QCursor.pos()) # don't use exec_ twice or it will cause a double popup + #popup_menu.exec_(tree.mapToGlobal(event)) + popup_menu.exec_(QtGui.QCursor.pos()) # don't use exec_ twice or it will cause a double popup def _reset_all(self): parent = self.parent() self.run_sim_on_change = False mech = parent.mech for rxn in parent.mech_tree.rxn: - if 'Arrhenius' not in rxn['rxnType']: continue # only reset Arrhenius rxns + if ('Arrhenius' not in rxn['rxnType'] + or 'valueBox' not in rxn): continue # only reset Arrhenius boxes + for spinbox in rxn['valueBox']: rxnNum, coefName = spinbox.info['rxnNum'], spinbox.info['coefName'] resetCoef = mech.coeffs_bnds[rxnNum][coefName]['resetVal'] mech.coeffs[rxnNum][coefName] = resetCoef spinbox._reset(silent=True) + self.update_rates(rxnNum=rxnNum) mech.modify_reactions(mech.coeffs) self._updateDependents() - self.update_rates(rxnNum=rxnNum) self.run_sim_on_change = True parent.run_single() def _copy_expanded_tab_rates(self): - if not self.copyRates: - return - parent = self.parent() + + def copy_to_clipboard(values): + parent.clipboard.clear() + #data = parent.clipboard.mimeData() + #data.setText('\t'.join(values)) + #parent.clipboard.setMimeData(data) + parent.clipboard.setText('\t'.join(values)) # tab for new column, new line for new row + + if not self.copyRates: return + elif parent.optimize_running: return + values = [] for rxnNum, rxn in enumerate(parent.mech_tree.rxn): - if rxn['item'].isExpanded(): + mIndex = self.proxy_model.mapFromSource(rxn['item'].index()) + if parent.mech_tree.isExpanded(mIndex): values.append(str(rxn['rateBox'].value)) - + + t_unit_conv = parent.var['reactor']['t_unit_conv'] + values.append(str(parent.display_shock['time_offset']/t_unit_conv)) # add time offset if np.shape(values)[0] > 0: # only clear clipboard and copy if values exist - values.append(str(parent.display_shock['time_offset'])) # add time offset - parent.clipboard.clear() - # mime = parent.clipboard.mimeData() - # print(mime.formats()) # Maybe use xml spreadsheet? - # parent.clipboard.setMimeData(values) - parent.clipboard.setText('\t'.join(values)) # tab for new column, new line for new row + self.timer.singleShot(50, lambda: copy_to_clipboard(values)) # 50 ms to prevent errors + def _find_mech_item(self, item): if not hasattr(item, 'info'): return None @@ -595,24 +689,129 @@ def _updateDependents(self): self.update_rates(rxnNum=updateRates) # Must happen after the mech is changed -class rateExpCoefficient(QWidget): # rate expression coefficient # this is very slow - def __init__(self, parent, coef, *args, **kwargs): - # start_time = timer() +class QSortFilterProxyModel(QtCore.QSortFilterProxyModel): + def __init__(self, parent=None, *args, **kwargs): + super().__init__(parent, *args, **kwargs) + + def filterAcceptsRow(self, row, parent): + model = self.sourceModel() + if parent.isValid(): # Do not apply the filter to child elements + return True + else: + return super().filterAcceptsRow(row, parent) + + # DELETE THIS IF NOT CREATING CUSTOM FILTER + #idx = model.index(row, 0, parent) + #print(model.item(row).text(), str(self.filterRegExp())) + + #if (self._suffix + # and isinstance(model, QtWidgets.QFileSystemModel) + # and source_parent == model.index(model.rootPath()) + #): + # index = model.index(source_row, 0, source_parent) + # name = index.data(QtWidgets.QFileSystemModel.FileNameRole) + # file_info = model.fileInfo(index) + # return name.split(".")[-1] == self._suffix and file_info.isDir() + + def lessThan(self, left, right): + rxnNum = lambda text: int(text[2:].split(':')[0]) + leftData = self.sourceModel().data(left) + rightData = self.sourceModel().data(right) + + try: + return rxnNum(leftData) < rxnNum(rightData) + except ValueError: + return leftData < rightData + + +class TreeFilter: + def __init__(self, parent, proxy_model, model, _set_mech_widgets): + self.parent = parent + self.filter_input = parent.mech_tree_filter_box + self.tree = parent.mech_tree + self.proxy_model = proxy_model + self.model = model + self._set_mech_widgets = _set_mech_widgets + + #self.mytreeview.setModel(self.proxy_model) + #self.mytreeview.clicked.connect(self.update_model) + + self.filter_input.textChanged.connect(self.textChanged) + + def textChanged(self, event): + regexp_raw = event.strip().split(' ') + regexp = ['^.*'] # create regeular expression based on filter text + for txt in regexp_raw: + if txt == '|': + regexp.append(txt) + elif txt == '&': continue + elif len(txt.strip()) > 0: + txt = txt.replace('*', '.*') + regexp.append(fr'(?=.*\b{txt}\b)') + regexp.append('.*$') + regexp = ''.join(regexp) + + self.proxy_model.setFilterRegularExpression(regexp) + self.update_match_tooltip(self.proxy_model.rowCount()) + self.expand_items() + + def update_match_tooltip(self, num, show=True): + if num == 1: + self.filter_input.setToolTip(f'{num:d} match') + else: + self.filter_input.setToolTip(f'{num:d} matches') + + if show: + pos = self.filter_input.mapToGlobal(QtCore.QPoint(0, 0)) + width = self.filter_input.sizeHint().width() + pos.setX(pos.x() + width*2) + height = self.filter_input.sizeHint().height() + pos.setY(pos.y() + int(height/4)) + + QToolTip.showText(pos, self.filter_input.toolTip()) + + def expand_items(self): + tree = self.parent.mech_tree + for row_idx in range(self.proxy_model.rowCount()): + proxy_idx = self.proxy_model.index(row_idx, 0) + idx = self.proxy_model.mapToSource(proxy_idx) + item = self.model.itemFromIndex(idx) + rxnNum = item.info['rxnNum'] + + if item.info['isExpanded']: + tree.expand(proxy_idx) + self._set_mech_widgets(item) + + +class rateExpCoefficient(QWidget): # rate expression coefficient + def __init__(self, parent, coef, info, *args, **kwargs): QWidget.__init__(self) self.Label = QLabel(self.tr('{:s}:'.format(coef[0]))) - self.valueBox = misc_widget.ScientificDoubleSpinBox(parent=parent, *args, **kwargs) + info['label'] = self.Label + + exclude_keys = ['unc_value', 'unc_type', 'info'] + valueBox_kwargs = {k: kwargs[k] for k in set(list(kwargs.keys())) - set(exclude_keys)} + self.valueBox = misc_widget.ScientificDoubleSpinBox(parent=parent, *args, **valueBox_kwargs) + self.valueBox.info = info self.valueBox.setValue(coef[2]) self.valueBox.setMaximumWidth(75) # This matches the coefficients self.valueBox.setToolTip('Coefficient Value') self.formulaBox = ScientificLineEdit(parent) + self.formulaBox.info = info self.formulaBox.setValue(coef[2]) self.formulaBox.setMaximumWidth(75) # This matches the coefficients self.formulaBox.setSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed) self.formulaBox.hide() - self.unc = Uncertainty(parent, 'coef') + info['mainValueBox'] = self.valueBox + + if 'unc_value' in kwargs and 'unc_type' in kwargs: + self.unc = Uncertainty(parent, 'coef', info, value=kwargs['unc_value'], unc_choice=kwargs['unc_type']) + else: + self.unc = Uncertainty(parent, 'coef', info) + self.uncValBox = self.unc.valBox self.uncTypeBox = self.unc.typeBox if coef[1] == 'pre_exponential_factor': # Lazy way to remove +/- @@ -632,18 +831,19 @@ def __init__(self, parent, coef, *args, **kwargs): layout.addWidget(self.valueBox, 0, 2) layout.addItem(end_spacer, 0, 3) layout.addWidget(self.unc, 0, 4) - - # print('{:.3f} ms'.format((timer() - start_time)*1E3)) + class rxnRate(QWidget): - def __init__(self, parent=None, label='', rxnType='Arrhenius', *args, **kwargs): + def __init__(self, parent, info, rxnType='Arrhenius', label='', *args, **kwargs): QWidget.__init__(self, parent) self.parent = parent self.Label = QLabel(self.tr('k')) self.Label.setToolTip('Reaction Rate [mol, cm, s]') - self.valueBox = ScientificLineEditReadOnly(parent, *args, **kwargs) + exclude_keys = ['unc_value', 'unc_type'] + valueBox_kwargs = {k: kwargs[k] for k in set(list(kwargs.keys())) - set(exclude_keys)} + self.valueBox = ScientificLineEditReadOnly(parent, *args, **valueBox_kwargs) self.valueBox.setMaximumWidth(75) # This matches the coefficients self.valueBox.setDecimals(4) self.valueBox.setReadOnly(True) @@ -661,13 +861,18 @@ def __init__(self, parent=None, label='', rxnType='Arrhenius', *args, **kwargs): layout.addWidget(self.valueBox, 0, 2) if 'Arrhenius' in rxnType: - end_spacer = QtWidgets.QSpacerItem(15, 10, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Minimum) - - self.unc = Uncertainty(parent, 'rate') + info['mainValueBox'] = self.valueBox + + if 'unc_value' in kwargs and 'unc_type' in kwargs: + self.unc = Uncertainty(parent, 'rate', info, value=kwargs['unc_value'], unc_choice=kwargs['unc_type']) + else: + self.unc = Uncertainty(parent, 'rate', info) + self.uncValBox = self.unc.valBox self.uncTypeBox = self.unc.typeBox # layout.addItem(spacer, 0, 0) - + + end_spacer = QtWidgets.QSpacerItem(15, 10, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Minimum) layout.addItem(end_spacer, 0, 3) layout.addWidget(self.unc, 0, 4) else: @@ -676,18 +881,20 @@ def __init__(self, parent=None, label='', rxnType='Arrhenius', *args, **kwargs): class Uncertainty(QWidget): - def __init__(self, parent, type, *args, **kwargs): + def __init__(self, parent, type, info, *args, **kwargs): super().__init__(parent) # QWidget.__init__(self, parent) self.parent = parent - + self.info = info + self.typeBox = misc_widget.SearchComboBox() # uncertainty type + self.typeBox.info = info self.typeBox.lineEdit().setReadOnly(True) # defeats point of widget, but I like the look if type == 'coef': self.typeBox.addItems(['F', '%', '±', '+', '-']) elif type == 'rate': self.typeBox.addItems(['F', '%']) - + # This isn't pretty but it works tooltipTxt = ['' '', @@ -699,13 +906,23 @@ def __init__(self, parent, type, *args, **kwargs): self.typeBox.setToolTip(''.join(tooltipTxt)) self.priorUncType = self.typeBox.currentText() self.typeBox.currentIndexChanged[str].connect(self.uncTypeChanged) - + self.uncMax = 100 - self.valBox = UncertaintyBox(parent, self.uncMax) # uncertainty value - self.valBox.setUncType(self.priorUncType) # initialize uncertainty type + if 'value' in kwargs: + self.valBox = UncertaintyBox(parent, self.uncMax, value=kwargs['value']) # uncertainty value + else: + self.valBox = UncertaintyBox(parent, self.uncMax) # uncertainty value + self.valBox.info = info + + if 'unc_choice' in kwargs: + self.typeBox.setCurrentText(kwargs['unc_choice']) + self.uncTypeChanged(kwargs['unc_choice'], update=False) # initialize uncertainty type + else: + self.valBox.setUncType(self.priorUncType) # initialize uncertainty type + if 'value' in kwargs: self.valBox.setValue(kwargs['value']) - + layout = QGridLayout(self) layout.setContentsMargins(0,0,0,0) layout.setSpacing(4) @@ -713,27 +930,25 @@ def __init__(self, parent, type, *args, **kwargs): layout.addWidget(self.typeBox, 0, 0) layout.addWidget(self.valBox, 0, 1) - def uncTypeChanged(self, event): + def uncTypeChanged(self, event, update=True): def plus_minus_values(): - tree = self.parent.mech_tree - rxnNum, coefNum = self.valBox.info['rxnNum'], self.valBox.info['coefNum'] - coefBox = tree.rxn[rxnNum]['valueBox'][coefNum] - + coefBox = self.info['mainValueBox'] return coefBox.strDecimals, coefBox.singleStep()*10, sys.float_info.max self.valBox.setUncType(event) # pass event change to uncValBox - if self.priorUncType == '±': + if self.priorUncType == '±' and update: self.valBox.setValue(self.valBox.minimum()) # if prior uncertainty was +-, reset uncVal = self.valBox.uncValue if event == 'F': # only happens on event change, must have been % or ± - if not np.isnan(uncVal): + if not np.isnan(uncVal) and update: self.valBox.setValue(uncVal+1) self.valBox.setMinimum(1) elif self.priorUncType == 'F': self.valBox.setMinimum(0) - self.valBox.setValue(uncVal-1) + if update: + self.valBox.setValue(uncVal-1) if event in ['F', '%']: self.valBox.setDecimals(2) @@ -744,11 +959,12 @@ def plus_minus_values(): self.valBox.setDecimals(dec) self.valBox.setSingleStep(step) self.valBox.setMaximum(maxval) - self.valBox.setValue(-step) + if update: + self.valBox.setValue(-step) self.priorUncType = event - - self.parent.tree.update_uncertainties(event, self.sender()) + if update: + self.parent.tree.update_uncertainties(event, self.typeBox) class UncValidator(QtGui.QValidator): @@ -768,25 +984,13 @@ def validate(self, string, position): state = QtGui.QValidator.Invalid return (state, string, position) - -def uncertainty_fcn(x, uncVal, uncType): - if np.isnan(uncVal): - return [np.nan, np.nan] - elif uncType == 'F': - return np.sort([x/uncVal, x*uncVal]) - elif uncType == '%': - return np.sort([x/(1+uncVal), x*(1+uncVal)]) - elif uncType == '±': - return np.sort([x-uncVal, x+uncVal]) - elif uncType == '+': - return np.sort([x, x+uncVal]) - elif uncType == '-': - return np.sort([x-uncVal, x]) - + class UncertaintyBox(misc_widget.ScientificDoubleSpinBox): - def __init__(self, parent, maxUnc, *args, **kwargs): + def __init__(self, parent, maxUnc, value=None, *args, **kwargs): super().__init__(parent=parent, *args, **kwargs) + self.tree = self.parent().tree + self.validator = UncValidator() self.setKeyboardTracking(False) self.setAccelerated(True) @@ -798,8 +1002,11 @@ def __init__(self, parent, maxUnc, *args, **kwargs): self.minimumBaseValue= 1 self.maximumBaseValue = maxUnc self.setSingleStep(0.25) - self.setValue(1) self.setDecimals(2) + if value is None: + self.setValue(-1) + else: + self.setValue(value) self.setToolTip('Coefficient Uncertainty\n\nBased on reset values\nReset values default to initial mechanism') self.uncValue = self.value() @@ -875,7 +1082,7 @@ def setUncVal(self, event): elif self.uncType in ['F', '%']: self.uncValue = event else: # if +-, need to convert to cantera units - tree = self.parent().parent.tree + tree = self.tree rxnNum = self.info['rxnNum'] coeffs = [*self.info['coef'], event] conv_type = tree.mech_tree_type + '2Cantera' @@ -883,9 +1090,6 @@ def setUncVal(self, event): self.uncValue = cantera_value[0][2] def setUncType(self, event): self.uncType = event - - def uncFcn(self, x): - return uncertainty_fcn(x, self.uncValue, self.uncType) class ScientificLineEditReadOnly(QLineEdit): diff --git a/src/misc_widget.py b/src/misc_widget.py index 583259c..177d9b5 100644 --- a/src/misc_widget.py +++ b/src/misc_widget.py @@ -271,11 +271,11 @@ def __init__(self, parent=None): self.view().header().setMinimumSectionSize(0) # set minimum to 0 self.setSizeAdjustPolicy(QComboBox.AdjustToContents) - self.setModelColumn(1) # sets column for text to the second column + #self.setModelColumn(1) # sets column for text to the second column self.view().setHorizontalScrollBarPolicy(QtCore.Qt.ScrollBarAsNeeded) self.cb = parent.clipboard - + # Set popup self.setContextMenuPolicy(QtCore.Qt.CustomContextMenu) self.customContextMenuRequested.connect(lambda event: self._popup_menu(event)) @@ -285,17 +285,25 @@ def __init__(self, parent=None): for shortcut, fcn in shortcut_fcn_pair: QShortcut(QtGui.QKeySequence(shortcut), self, activated=fcn, context=QtCore.Qt.WidgetShortcut) + # Connect Signals + self.view().pressed.connect(self.handleItemPressed) + + def handleItemPressed(self, index): + self.setCurrentIndex(index.row()) + self.hidePopup() + def addItem(self, item, model=None): - self.itemList.append(item) # not calling super, need to add manually + super().addItem(item) - checkbox = QtGui.QStandardItem('') - checkbox.setFlags(QtCore.Qt.ItemIsUserCheckable | QtCore.Qt.ItemIsEnabled) - checkbox.setCheckState(QtCore.Qt.Unchecked) + checkbox_item = self.model().item(self.count()-1, 0) + checkbox_item.setFlags(QtCore.Qt.ItemIsUserCheckable | QtCore.Qt.ItemIsEnabled) + checkbox_item.setCheckState(QtCore.Qt.Unchecked) - self.model().appendRow([checkbox, QtGui.QStandardItem(item)]) - - self.view().resizeColumnToContents(0) - self.view().resizeColumnToContents(1) + #self.view().resizeColumnToContents(0) + + def addItems(self, items): + for item in items: + self.addItem(item) def itemChecked(self, index): item = self.model().item(index, 0) @@ -340,4 +348,17 @@ def _copy(self): def _paste(self): self.lineEdit().setText(self.cb.text()) - \ No newline at end of file + +class MessageWindow(QWidget): + def __init__(self, parent, text): + super().__init__(parent=parent) + n = 7 # Margin size + layout = QVBoxLayout() + layout.setContentsMargins(n+1, n, n+1, n) + self.label = QLabel(text) + layout.addWidget(self.label) + self.setLayout(layout) + + + self.setWindowFlags(QtCore.Qt.Window | QtCore.Qt.CustomizeWindowHint | QtCore.Qt.FramelessWindowHint) + self.show() \ No newline at end of file diff --git a/src/optimize/__init__.py b/src/optimize/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/optimize/fit_coeffs.py b/src/optimize/fit_coeffs.py new file mode 100644 index 0000000..00c4d61 --- /dev/null +++ b/src/optimize/fit_coeffs.py @@ -0,0 +1,273 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +import numpy as np +import cantera as ct +import warnings +from scipy.optimize import curve_fit, OptimizeWarning, approx_fprime +from timeit import default_timer as timer + +Ru = ct.gas_constant +# Ru = 1.98720425864083 + +min_neg_system_value = np.finfo(float).min*(1E-20) # Don't push the limits too hard +min_pos_system_value = np.finfo(float).eps*(1.1) +max_pos_system_value = np.finfo(float).max*(1E-20) + +default_arrhenius_coefNames = ['activation_energy', 'pre_exponential_factor', 'temperature_exponent'] + +def fit_arrhenius(rates, T, x0=[], coefNames=default_arrhenius_coefNames, bnds=[]): + def fit_fcn_decorator(x0, alter_idx, jac=False): + def set_coeffs(*args): + coeffs = x0 + for n, idx in enumerate(alter_idx): + coeffs[idx] = args[n] + return coeffs + + def ln_arrhenius(T, *args): + [Ea, ln_A, n] = set_coeffs(*args) + return ln_A + n*np.log(T) - Ea/(Ru*T) + + def ln_arrhenius_jac(T, *args): + [Ea, ln_A, n] = set_coeffs(*args) + jac = np.array([-1/(Ru*T), np.ones_like(T), np.log(T)]).T + return jac[:, alter_idx] + + if not jac: + return ln_arrhenius + else: + return ln_arrhenius_jac + + ln_k = np.log(rates) + if len(x0) == 0: + x0 = np.polyfit(np.reciprocal(T), ln_k, 1) + x0 = np.array([-x0[0]*Ru, x0[1], 0]) # Ea, ln(A), n + else: + x0 = np.array(x0) + x0[1] = np.log(x0[1]) + + idx = [] + for n, coefName in enumerate(default_arrhenius_coefNames): + if coefName in coefNames: + idx.append(n) + + A_idx = None + if 'pre_exponential_factor' in coefNames: + A_idx = coefNames.index('pre_exponential_factor') + + fit_func = fit_fcn_decorator(x0, idx) + fit_func_jac = fit_fcn_decorator(x0, idx, jac=True) + p0 = x0[idx] + + if bnds: + if A_idx is not None: + bnds[0][A_idx] = np.log(bnds[0][A_idx]) + bnds[1][A_idx] = np.log(bnds[1][A_idx]) + + # only valid initial guesses + for n, val in enumerate(p0): + if val < bnds[0][n]: + p0[n] = bnds[0][n] + elif val > bnds[1][n]: + p0[n] = bnds[1][n] + + with warnings.catch_warnings(): + warnings.simplefilter('ignore', OptimizeWarning) + try: + popt, _ = curve_fit(fit_func, T, ln_k, p0=p0, method='dogbox', bounds=bnds, + jac=fit_func_jac, x_scale='jac', max_nfev=len(p0)*1000) + except: + return + else: + with warnings.catch_warnings(): + warnings.simplefilter('ignore', OptimizeWarning) + try: + popt, _ = curve_fit(fit_func, T, ln_k, p0=p0, method='dogbox', + jac=fit_func_jac, x_scale='jac', max_nfev=len(p0)*1000) + except: + return + + if A_idx is not None: + popt[A_idx] = np.exp(popt[A_idx]) + + return popt + +def fit_generic(rates, T, P, X, coefNames, rxnIdx, mech, x0, bnds): + def fit_rate_eqn(P, X, mech, coefNames, rxnIdx): + rxn = mech.gas.reaction(rxnIdx) + def inner(invT, *coeffs): + if type(rxn) is ct.ElementaryReaction or type(rxn) is ct.ThreeBodyReaction: # if 2 coeffs for Arrhenius + if len(coeffs) == 2: # assume n = 0 + coeffs = np.append(coeffs, 0) + + for coefName, coefVal in zip(coefNames, coeffs): # updates reaction mechanism for specific reaction + mech.coeffs[rxnIdx][coefName] = coefVal + mech.modify_reactions(mech.coeffs, rxnNums=rxnIdx) + + rate = [] + temperatures = np.divide(10000, invT) + for n, T in enumerate(temperatures): # TODO FOR PRESSURE DEPENDENT REACTIONS ZIP PRESSURE + mech.set_TPX(T, P[n], X[n]) + rate.append(mech.gas.forward_rate_constants[rxnIdx]) + return np.log10(rate) + return inner + + def scale_fcn(coefVals, coefNames, rxn, dir='forward'): + coefVals = np.copy(coefVals) + # TODO: UPDATE THIS FOR OTHER TYPES OF EXPRESSIONS, Works only for Arrhenius + if type(rxn) is ct.ElementaryReaction or type(rxn) is ct.ThreeBodyReaction: + for n, coefVal in enumerate(coefVals): # updates reaction mechanism for specific reaction + if coefNames[n] == 'pre_exponential_factor': + if dir == 'forward': + coefVals[n] = 10**coefVal + else: + coefVals[n] = np.log10(coefVal) + return coefVals + + rxn = mech.gas.reaction(rxnIdx) + + # Faster and works for extreme values like n = -70 + if type(rxn) is ct.ElementaryReaction or type(rxn) is ct.ThreeBodyReaction: + x0 = [mech.coeffs_bnds[rxnIdx][coefName]['resetVal'] for coefName in mech.coeffs_bnds[rxnIdx]] + coeffs = fit_arrhenius(rates, T, x0=x0, coefNames=coefNames, bnds=bnds) + + if type(rxn) is ct.ThreeBodyReaction and 'pre_exponential_factor' in coefNames: + A_idx = coefNames.index('pre_exponential_factor') + + if not rxn.efficiencies: + M = 1/mech.gas.density_mole + else: + M = 0 + for (s, conc) in zip(mech.gas.species_names, mech.gas.concentrations): + if s in rxn.efficiencies: + M += conc*rxn.efficiencies[s] + else: + M += conc + + coeffs[A_idx] = coeffs[A_idx]/M + + return coeffs + + # Generic fit if explicit case not specified + invT = np.divide(10000, T) + logk = np.log10(rates) + x0s = scale_fcn(x0, coefNames, rxn, dir='inverse') + + if not isinstance(X, (list, np.ndarray)): # if only a single composition is given, duplicate + X = [X]*len(invT) + + eqn = lambda invT, *x: fit_rate_eqn(P, X, mech, coefNames, rxnIdx)(invT, *scale_fcn(x, coefNames, rxn)) + s = np.abs(approx_fprime(x0s, lambda x: eqn([np.mean(invT)], *x), 1E-9)) + s[s==0] = 1E-9 # TODO: MAKE THIS BETTER running into problem when Ea is zero, this is a janky workaround + # s /= np.max(s) # to prevent overflow if s_i is > 1 and unbounded + scaled_eqn = lambda invT, *x: eqn(invT, *(x/s + x0s)) + bnds[0] = (scale_fcn(bnds[0], coefNames, rxn, dir='inverse') - x0s)*s + bnds[1] = (scale_fcn(bnds[1], coefNames, rxn, dir='inverse') - x0s)*s + p0 = np.zeros_like(x0s) + + with warnings.catch_warnings(): + warnings.simplefilter('ignore', OptimizeWarning) + try: + popt, _ = curve_fit(scaled_eqn, invT, logk, p0=p0, bounds=bnds, + method='dogbox', jac='2-point') + except: + return + + coeffs = scale_fcn(popt/s + x0s, coefNames, rxn) + + return coeffs + +def fit_coeffs(rates, T, P, X, coefNames, rxnIdx, mech): + if len(coefNames) == 0: return # if not coefs being optimized in rxn, return + + rxn = mech.gas.reaction(rxnIdx) + x0 = [] + lower_bnd = [] + upper_bnd = [] + for n, coefName in enumerate(coefNames): + # if coef['rxnIdx'] != rxnIdx: continue # ignore reaction not specified + x0.append(mech.coeffs_bnds[rxnIdx][coefName]['resetVal']) + coef_limits = mech.coeffs_bnds[rxnIdx][coefName]['limits']() + if np.isnan(coef_limits).any(): + if coefName == 'pre_exponential_factor': + lower_bnd.append(min_pos_system_value) # A should be positive + elif coefName == 'activation_energy' and x0[n] > 0: + lower_bnd.append(0) # Ea shouldn't change sign + else: + lower_bnd.append(min_neg_system_value) + + if coefName == 'activation_energy' and x0[n] < 0: # Ea shouldn't change sign + upper_bnd.append(0) + else: + upper_bnd.append(max_pos_system_value) + else: + lower_bnd.append(coef_limits[0]) + upper_bnd.append(coef_limits[1]) + + bnds = [lower_bnd, upper_bnd] + + return fit_generic(rates, T, P, X, coefNames, rxnIdx, mech, x0, bnds) + + +def debug(mech): + import matplotlib.pyplot as plt + from timeit import default_timer as timer + start = timer() + # rates = [1529339.05689338, 1548270.86688399, 1567437.0352583] + rates = [1529339.05689338, 1548270.86688399, 1567437.0352583]*np.array([1.000002, 1.00002, 1]) + T = [2387.10188629, 2389.48898818, 2391.88086905] + P = [16136.20900077, 16136.20900077, 16136.20900077] + X = {'Kr': 0.99, 'C8H8': 0.01} + + coefNames = ['activation_energy', 'pre_exponential_factor', 'temperature_exponent'] + rxnIdx = 0 + coeffs = fit_coeffs(rates, T, P, X, coefNames, rxnIdx, mech) + print(timer() - start) + # print(coeffs) + # print(np.array([2.4442928e+08, 3.4120000e+11, 0.0000000e+00])) + + rate_fit = [] + for n, T_val in enumerate(T): + mech.set_TPX(T_val, P[0], X) + rate_fit.append(mech.gas.forward_rate_constants[rxnIdx]) + + print(np.sqrt(np.mean((rates - rate_fit)**2))) + +if __name__ == '__main__': + import matplotlib.pyplot as plt + start = timer() + + rates = np.array([9.13674578])/200 + T = [1513.8026716] + x0 = [1439225332.24, 5.8499038e+276, -71.113552] + coefNames = ['pre_exponential_factor'] + bnds = [[2.4424906541753446e-16], [1.7976931348623155e+288]] + + #bnds = [[0, 2.4424906541753446e-16, -1.7976931348623155e+288], + # [1.7976931348623155e+288, 1.7976931348623155e+288, 1.7976931348623155e+288]] + + # rates = np.array([9.74253640e-01, 8.74004054e+02, 1.41896847e+05]) + # rates = np.array([1.54283654e-02, 3.89226810e+02, 1.65380781e+04]) + # rates = np.array([4.73813308e+00, 1.39405144e+03, 1.14981010e+05]) + #rates = np.array([6.17844122e-02, 9.74149806e+01, 2.01630443e+04]) + # rates = np.array([2.43094099e-02, 4.02305872e+01, 3.95740585e+03]) + + # rates = rates*np.array([1, 1.1, 0.9]) + # rates = [1529339.05689338, 1548270.86688399, 1567437.0352583]*np.array([1, 1.00002, 1]) + #T = [1359.55345014, 1725.11257135, 2359.55345014] + + #print(fit_coeffs(rates, T, P, X, coefNames, rxnIdx, mech)) + [A] = fit_arrhenius(rates, T, x0=x0, coefNames=coefNames, bnds=bnds) + Ea, n = x0[0], x0[2] + print(timer() - start) + print(x0) + print([Ea, A, n]) + print(A/x0[1]) + + T_fit = np.linspace(T[0], T[-1], 100) + rate_fit = A*T_fit**n*np.exp(-Ea/(Ru*T_fit)) + + plt.plot(10000*np.reciprocal(T), np.log10(rates), 'o') + plt.plot(10000/T_fit, np.log10(rate_fit)) + plt.show() \ No newline at end of file diff --git a/src/optimize/fit_fcn.py b/src/optimize/fit_fcn.py new file mode 100644 index 0000000..84de092 --- /dev/null +++ b/src/optimize/fit_fcn.py @@ -0,0 +1,386 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +import io, contextlib +import numpy as np +from scipy.optimize import minimize_scalar +from scipy.interpolate import CubicSpline +from scipy import stats +from copy import deepcopy + +import mech_fcns +from optimize.fit_coeffs import fit_coeffs + +mpMech = {} + +def initialize_parallel_worker(mech_txt, coeffs, coeffs_bnds, rate_bnds): + mpMech['obj'] = mech = mech_fcns.Chemical_Mechanism() + + # hide mechanism loading problems because they will already have been seen + with contextlib.redirect_stderr(io.StringIO()): + with contextlib.redirect_stdout(io.StringIO()): + mech.set_mechanism(mech_txt) # load mechanism from yaml text in memory + + mech.coeffs = deepcopy(coeffs) + mech.coeffs_bnds = deepcopy(coeffs_bnds) + mech.rate_bnds = deepcopy(rate_bnds) + +def weighted_quantile(values, quantiles, weights=None, values_sorted=False, old_style=False): + """ https://stackoverflow.com/questions/21844024/weighted-percentile-using-numpy + Very close to numpy.percentile, but supports weights. + NOTE: quantiles should be in [0, 1]! + :param values: numpy.array with data + :param quantiles: array-like with many quantiles needed + :param sample_weight: array-like of the same length as `array` + :param values_sorted: bool, if True, then will avoid sorting of + initial array + :param old_style: if True, will correct output to be consistent + with numpy.percentile. + :return: numpy.array with computed quantiles. + """ + nonNan_idx = np.where(values!=np.nan) + values = np.array(values[nonNan_idx]) + quantiles = np.array(quantiles) + if weights is None or len(weights) == 0: + weights = np.ones(len(values)) + weights = np.array(weights[nonNan_idx]) + assert np.all(quantiles >= 0) and np.all(quantiles <= 1), \ + 'quantiles should be in [0, 1]' + + if not values_sorted: + sorter = np.argsort(values) + values = values[sorter] + weights = weights[sorter] + + weighted_quantiles = np.cumsum(weights) - 0.5 * weights + if old_style: # To be convenient with numpy.percentile + weighted_quantiles -= weighted_quantiles[0] + weighted_quantiles /= weighted_quantiles[-1] + else: + weighted_quantiles /= np.sum(weights) + return np.interp(quantiles, weighted_quantiles, values) + +def outlier(res, a=2, c=1, weights=[], max_iter=25, percentile=0.25): + def diff(res_outlier): + if len(res_outlier) < 2: + return 1 + else: + return np.diff(res_outlier)[0] + + trunc_res = np.abs(res.copy()) + percentiles = [percentile, 1-percentile] + res_outlier = [] + if a != 2: # define outlier with 1.5 IQR rule + for n in range(max_iter): + if diff(res_outlier) == 0: # iterate until res_outlier is the same as prior iteration + break + + if len(res_outlier) > 0: + trunc_res = trunc_res[trunc_res < res_outlier[-1]] + + [q1, q3] = weighted_quantile(trunc_res, percentiles, weights=weights) + iqr = q3 - q1 # interquartile range + + if len(res_outlier) == 2: + del res_outlier[0] + + res_outlier.append(q3 + iqr*1.5) + + res_outlier = res_outlier[-1] + else: + res_outlier = 1 + + return c*res_outlier + +def generalized_loss_fcn(res, a=2, c=1): # defaults to L2 loss + c_2 = c**2 + x_c_2 = res**2/c_2 + if a == 1: # generalized function reproduces + loss = (x_c_2 + 1)**(1/2) - 1 + if a == 2: + loss = 0.5*x_c_2 + elif a == 0: + loss = np.log(0.5*x_c_2+1) + elif a == -2: # generalized function reproduces + loss = 2*x_c_2/(x_c_2 + 4) + elif a <= -1000: # supposed to be negative infinity + loss = 1 - np.exp(-0.5*x_c_2) + else: + loss = np.abs(a-2)/a*((x_c_2/np.abs(a-2) + 1)**(a/2) - 1) + + return loss*c_2 # multiplying by c^2 is not necessary, but makes order appropriate + +def update_mech_coef_opt(mech, coef_opt, x): + mech_changed = False + for i, idxDict in enumerate(coef_opt): + rxnIdx, coefName = idxDict['rxnIdx'], idxDict['coefName'] + if mech.coeffs[rxnIdx][coefName] != x[i]: # limits mech changes. Should increase speed a little + mech_changed = True + mech.coeffs[rxnIdx][coefName] = x[i] + + if mech_changed: + mech.modify_reactions(mech.coeffs) # Update mechanism with new coefficients + +def calculate_residuals(args_list): + def calc_exp_bounds(t_sim, t_exp): + t_bounds = [max([t_sim[0], t_exp[0]])] # Largest initial time in SIM and Exp + t_bounds.append(min([t_sim[-1], t_exp[-1]])) # Smallest final time in SIM and Exp + # Values within t_bounds + exp_bounds = np.where(np.logical_and((t_exp >= t_bounds[0]),(t_exp <= t_bounds[1])))[0] + + return exp_bounds + + def time_adjust_func(t_offset, t_adjust, t_sim, obs_sim, t_exp, obs_exp, weights, + loss_alpha=2, loss_c=1, scale='Linear', DoF=1, verbose=False): + + t_sim_shifted = t_sim + t_offset + t_adjust + + # Compare SIM Density Grad vs. Experimental + exp_bounds = calc_exp_bounds(t_sim_shifted, t_exp) + t_exp, obs_exp, weights = t_exp[exp_bounds], obs_exp[exp_bounds], weights[exp_bounds] + + f_interp = CubicSpline(t_sim_shifted.flatten(), obs_sim.flatten()) + obs_sim_interp = f_interp(t_exp) + + if scale == 'Linear': + resid = np.subtract(obs_exp, obs_sim_interp) + elif scale == 'Log': + ind = np.argwhere(((obs_exp!=0.0)&(obs_sim_interp!=0.0))) + weights = weights[ind].flatten() + m = np.divide(obs_exp[ind], obs_sim_interp[ind]) + resid = np.log10(np.abs(m)).flatten() + + resid_outlier = outlier(resid, a=loss_alpha, c=loss_c, weights=weights) + loss = generalized_loss_fcn(resid, a=loss_alpha, c=resid_outlier) + + loss_sqr = loss**2 + wgt_sum = weights.sum() + N = wgt_sum - DoF + if N <= 0: + N = wgt_sum + stderr_sqr = (loss_sqr*weights).sum()/N + chi_sqr = loss_sqr/stderr_sqr + #loss_scalar = (chi_sqr*weights).sum() + std_resid = chi_sqr**(1/2) + loss_scalar = np.average(std_resid, weights=weights) + + if verbose: + output = {'chi_sqr': chi_sqr, 'resid': resid, 'resid_outlier': resid_outlier, + 'loss': loss_scalar, 'weights': weights, 'obs_sim_interp': obs_sim_interp} + return output + else: # needs to return single value for optimization + return loss_scalar + + def calc_density(x, data, dim=1): + stdev = np.std(data) + [q1, q3] = weighted_quantile(data, [0.25, 0.75]) + iqr = q3 - q1 # interquartile range + A = np.min([stdev, iqr/1.34])/stdev # bandwidth is multiplied by std of sample + bw = 0.9*A*len(data)**(-1./(dim+4)) + + return stats.gaussian_kde(data, bw_method=bw)(x) + + def OoM(x): + if not isinstance(x, np.ndarray): + x = np.array(x) + x[x==0] = 1 # if zero, make OoM 0 + return np.floor(np.log10(np.abs(x))) + + var, coef_opt, x, shock = args_list + mech = mpMech['obj'] + + # Optimization Begins, update mechanism + update_mech_coef_opt(mech, coef_opt, x) + + T_reac, P_reac, mix = shock['T_reactor'], shock['P_reactor'], shock['thermo_mix'] + + SIM_kwargs = {'u_reac': shock['u2'], 'rho1': shock['rho1'], 'observable': shock['observable'], + 't_lab_save': None, 'sim_int_f': var['sim_interp_factor'], + 'ODE_solver': var['ode_solver'], 'rtol': var['ode_rtol'], 'atol': var['ode_atol']} + + if '0d Reactor' in var['name']: + SIM_kwargs['solve_energy'] = var['solve_energy'] + SIM_kwargs['frozen_comp'] = var['frozen_comp'] + + SIM, verbose = mech.run(var['name'], var['t_end'], T_reac, P_reac, mix, **SIM_kwargs) + ind_var, obs = SIM.independent_var[:,None], SIM.observable[:,None] + + weights = shock['weights_trim'] + obs_exp = shock['exp_data_trim'] + + if not np.any(var['t_unc']): + t_unc = 0 + else: + t_unc_OoM = np.mean(OoM(var['t_unc'])) # Do at higher level? (computationally efficient) + # calculate time adjust with mse (loss_alpha = 2, loss_c =1) + time_adj_decorator = lambda t_adjust: time_adjust_func(shock['time_offset'], t_adjust*10**t_unc_OoM, + ind_var, obs, obs_exp[:,0], obs_exp[:,1], weights, scale=var['resid_scale'], + DoF=len(coef_opt)) + + res = minimize_scalar(time_adj_decorator, bounds=var['t_unc']/10**t_unc_OoM, method='bounded') + t_unc = res.x*10**t_unc_OoM + + output = time_adjust_func(shock['time_offset'], t_unc, ind_var, obs, obs_exp[:,0], obs_exp[:,1], + weights, loss_alpha=var['loss_alpha'], loss_c=var['loss_c'], + scale=var['resid_scale'], DoF=len(coef_opt), verbose=True) + + output['shock'] = shock + output['independent_var'] = ind_var + output['observable'] = obs + + plot_stats = True + if plot_stats: + x = np.linspace(output['resid'].min(), output['resid'].max(), 300) + density = calc_density(x, output['resid'], dim=1) #kernel density estimation + output['KDE'] = np.column_stack((x, density)) + + return output + +# Using optimization vs least squares curve fit because y_range's change if time_offset != 0 +class Fit_Fun: + def __init__(self, input_dict): + self.parent = input_dict['parent'] + self.shocks2run = input_dict['shocks2run'] + self.data = self.parent.series.shock + self.coef_opt = input_dict['coef_opt'] + self.rxn_coef_opt = input_dict['rxn_coef_opt'] + self.x0 = input_dict['x0'] + self.mech = input_dict['mech'] + self.var = self.parent.var + self.t_unc = (-self.var['time_unc'], self.var['time_unc']) + + self.opt_type = 'local' # this is updated outside of the class + + self.dist = self.parent.optimize.dist + self.resid_scale = self.parent.optimization_settings.get('loss', 'resid_scale') + self.loss_alpha = self.parent.optimization_settings.get('loss', 'alpha') + self.loss_c = self.parent.optimization_settings.get('loss', 'c') + + if 'multiprocessing' in input_dict: + self.multiprocessing = input_dict['multiprocessing'] + + if 'pool' in input_dict: + self.pool = input_dict['pool'] + else: + self.multiprocessing = False + + self.signals = input_dict['signals'] + + self.i = 0 + self.__abort = False + + def __call__(self, s, optimizing=True): + def append_output(output_dict, calc_resid_output): + for key in calc_resid_output: + if key not in output_dict: + output_dict[key] = [] + + output_dict[key].append(calc_resid_output[key]) + + return output_dict + + if self.__abort: + raise Exception('Optimization terminated by user') + self.signals.log.emit('\nOptimization aborted') + return + + # Convert to mech values + x = self.fit_all_coeffs(np.exp(s*self.x0)) + if x is None: + return np.inf + + # Run Simulations + output_dict = {} + + var_dict = {key: val for key, val in self.var['reactor'].items()} + var_dict['t_unc'] = self.t_unc + var_dict['resid_scale'] = self.resid_scale + var_dict.update({'loss_alpha': self.loss_alpha, 'loss_c': self.loss_c}) + + display_ind_var = None + display_observable = None + if self.multiprocessing: + args_list = ((var_dict, self.coef_opt, x, shock) for shock in self.shocks2run) + calc_resid_outputs = self.pool.map(calculate_residuals, args_list) + for calc_resid_output, shock in zip(calc_resid_outputs, self.shocks2run): + append_output(output_dict, calc_resid_output) + if shock is self.parent.display_shock: + display_ind_var = calc_resid_output['independent_var'] + display_observable = calc_resid_output['observable'] + + else: + mpMech['obj'] = self.mech + + for shock in self.shocks2run: + args_list = (var_dict, self.coef_opt, x, shock) + calc_resid_output = calculate_residuals(args_list) + append_output(output_dict, calc_resid_output) + if shock is self.parent.display_shock: + display_ind_var = calc_resid_output['independent_var'] + display_observable = calc_resid_output['observable'] + + # loss = np.concatenate(output_dict['loss'], axis=0) + loss = np.array(output_dict['loss']) + + if np.size(loss) > 1: + c = outlier(loss, a=self.loss_alpha, c=self.loss_c) + loss = generalized_loss_fcn(loss, a=self.loss_alpha, c=c) + total_loss = loss.mean() + else: + c = 0 + total_loss = loss[0] + + # For updating + self.i += 1 + if not optimizing or self.i % 1 == 0:#5 == 0: # updates plot every 5 + if total_loss == 0: + total_loss = np.inf + + stat_plot = {'shocks2run': self.shocks2run, 'resid': output_dict['resid'], + 'resid_outlier': c, 'weights': output_dict['weights']} + + if 'KDE' in output_dict: + stat_plot['KDE'] = output_dict['KDE'] + allResid = np.concatenate(output_dict['resid'], axis=0) + + stat_plot['fit_result'] = fitres = self.dist.fit(allResid) + stat_plot['QQ'] = [] + for resid in stat_plot['resid']: + QQ = stats.probplot(resid, sparams=fitres, dist=self.dist, fit=False) + QQ = np.array(QQ).T + stat_plot['QQ'].append(QQ) + + update = {'type': self.opt_type, 'i': self.i, + 'loss': total_loss, 'stat_plot': stat_plot, + 'x': x, 'coef_opt': self.coef_opt, + 'ind_var': display_ind_var, 'observable': display_observable} + + self.signals.update.emit(update) + + if optimizing: + return total_loss + else: + return total_loss, x, output_dict['shock'] + + def fit_all_coeffs(self, all_rates): + coeffs = [] + i = 0 + + for rxn_coef in self.rxn_coef_opt: + rxnIdx = rxn_coef['rxnIdx'] + T, P, X = rxn_coef['T'], rxn_coef['P'], rxn_coef['X'] + rxn_rates = all_rates[i:i+len(T)] + if len(coeffs) == 0: + coeffs = fit_coeffs(rxn_rates, T, P, X, rxn_coef['coefName'], rxnIdx, self.mech) + if coeffs is None: + return + else: + coeffs_append = fit_coeffs(rxn_rates, T, P, X, rxn_coef['coefName'], rxnIdx, self.mech) + if coeffs_append is None: + return + coeffs = np.append(coeffs, coeffs_append) + + i += len(T) + + return coeffs \ No newline at end of file diff --git a/src/optimize/mech_optimize.py b/src/optimize/mech_optimize.py index dd3131a..e0f3864 100644 --- a/src/optimize/mech_optimize.py +++ b/src/optimize/mech_optimize.py @@ -2,18 +2,16 @@ # and licensed under BSD-3-Clause. See License.txt in the top-level # directory for license and copyright information. -from qtpy.QtCore import QThreadPool, QObject, QRunnable, Signal, Slot +from qtpy.QtCore import QThreadPool import numpy as np -import cantera as ct -import nlopt import multiprocessing as mp -from scipy.optimize import minimize_scalar, curve_fit, OptimizeWarning -from scipy.interpolate import interp1d -from scipy import stats -import traceback, sys, re, io, contextlib, warnings from copy import deepcopy -from timeit import default_timer as timer -import mech_fcns, mech_widget + +from scipy import stats + +from optimize.optimize_worker import Worker +from optimize.fit_fcn import initialize_parallel_worker, update_mech_coef_opt + class Multithread_Optimize: def __init__(self, parent): @@ -26,37 +24,33 @@ def __init__(self, parent): # log_txt = 'Multithreading with maximum {:d} threads\n'.format(parent.threadpool.maxThreadCount()) # parent.log.append(log_txt, alert=False) + # Set Distribution + self.dist = stats.gennorm + # Connect Toolbar Functions parent.action_Run.triggered.connect(self.start_threads) parent.action_Abort.triggered.connect(self.abort_workers) - + def start_threads(self): - ''' - # rates = [1529339.05689338, 1548270.86688399, 1567437.0352583] - rates = [1529339.05689338, 1548270.86688399, 1567437.0352583]*np.array([1, 1.001, 1]) - T = [2387.10188629, 2389.48898818, 2391.88086905] - P = [16136.20900077, 16136.20900077, 16136.20900077] - X = {'Kr': 0.99, 'C8H8': 0.01} - - coefNames = ['activation_energy', 'pre_exponential_factor', 'temperature_exponent'] - rxnIdx = 0 - mech = self.parent.mech - fit_coeffs(rates, T, P, X, coefNames, rxnIdx, mech) - print(np.array([2.4442928e+08, 3.4120000e+11, 0.0000000e+00])) - return - ''' parent = self.parent parent.path_set.optimized_mech() - if parent.directory.invalid: return - if parent.optimize_running: return - if len(parent.series_viewer.data_table) == 0: return - if not parent.load_full_series_box.isChecked(): # TODO: May want to remove this limitation in future - parent.log.append('"Load Full Series Into Memory" must be checked for optimization\n') + + ## Check fit_coeffs + #from optimize.fit_coeffs import debug + #debug(parent.mech) + + if parent.directory.invalid: + parent.log.append('Invalid directory found\n') + return + elif parent.optimize_running: + parent.log.append('Optimize running flag already set to True\n') return # Specify coefficients to be optimized self.coef_opt = coef_opt = self._set_coef_opt() - if not coef_opt: return # if nothing to optimize, don't! + if not coef_opt: # if nothing to optimize, don't! + parent.log.append('No reactions or coefficients set to be optimized\n') + return # Set shocks to be run self.shocks2run = [] @@ -66,26 +60,37 @@ def start_threads(self): if not shock['include'] or 'exp_data' in shock['err']: shock['SIM'] = None continue - - # if weight variables aren't set, update - weight_var = [shock[key] for key in ['weight_max', 'weight_min', 'weight_shift', - 'weight_k']] - if np.isnan(np.hstack(weight_var)).any(): - presize = np.shape(shock['exp_data'])[0] - parent.weight.update(shock=shock) - shock['weights'] = parent.series.weights(shock['exp_data'][:,0], shock) - - # if reactor temperature and pressure aren't set, update - if np.isnan([shock['T_reactor'], shock['P_reactor']]).any(): - parent.series.set('zone', shock['zone']) - - parent.series.rate_bnds(shock) - + self.shocks2run.append(shock) - if len(self.shocks2run) == 0: return # if no shocks to run return + if len(self.shocks2run) == 0: # optimize current shock if nothing selected + self.shocks2run = [parent.display_shock] + else: + if not parent.load_full_series_box.isChecked(): # TODO: May want to remove this limitation in future + parent.log.append('"Load Full Series Into Memory" must be checked for optimization of multiple experiments\n') + return + elif len(parent.series_viewer.data_table) == 0: + parent.log.append('SetsSeries in Series Viewer and select experiments\n') + return + + if len(self.shocks2run) == 0: return # if no shocks to run return, not sure if necessary anymore + + # Initialize variables in shocks if need be + for shock in self.shocks2run: + # if weight variables aren't set, update + weight_var = [shock[key] for key in ['weight_max', 'weight_min', 'weight_shift', + 'weight_k']] + if np.isnan(np.hstack(weight_var)).any(): + parent.weight.update(shock=shock) + shock['weights'] = parent.series.weights(shock['exp_data'][:,0], shock) + + # if reactor temperature and pressure aren't set, update + if np.isnan([shock['T_reactor'], shock['P_reactor']]).any(): + parent.series.set('zone', shock['zone']) + + parent.series.rate_bnds(shock) - shock_conditions = {'T2': [], 'P2': [], 'T5': [], 'P5': [], 'thermo_mix': []} + shock_conditions = {'T_reactor': [], 'P_reactor': [], 'thermo_mix': []} for shock in self.shocks2run: for shock_condition in shock_conditions: shock_conditions[shock_condition].append(shock[shock_condition]) @@ -124,11 +129,14 @@ def start_threads(self): self.worker.signals.log.connect(parent.log.append) self.worker.signals.abort.connect(self.worker.abort) + # Optimization plot + parent.plot.opt.clear_plot() + # Create Progress Bar # parent.create_progress_bar() if not parent.abort: - s = 'Optimization starting\n\n Iteration\t\t Loss Function' + s = 'Optimization starting\n\n Iteration\t\t Avg Std Residual' parent.log.append(s, alert=False) parent.threadpool.start(self.worker) @@ -157,14 +165,14 @@ def _set_rxn_coef_opt(self, shock_conditions, min_T_range=1000): else: rxn_coef_opt[-1]['coefIdx'].append(coef['coefIdx']) rxn_coef_opt[-1]['coefName'].append(coef['coefName']) - - T_bnds = np.array([np.min(shock_conditions['T2']), np.max(shock_conditions['T2'])]) + + T_bnds = np.array([np.min(shock_conditions['T_reactor']), np.max(shock_conditions['T_reactor'])]) if T_bnds[1] - T_bnds[0] < min_T_range: # if T_range isn't large enough increase it T_mean = np.mean(T_bnds) T_bnds = np.array([T_mean-min_T_range/2, T_mean+min_T_range/2]) # T_bnds = np.ones_like(T_bnds)*np.mean(T_bnds) + np.ones_like(T_bnds)*[-1, 1]*min_T_range/2 invT_bnds = np.divide(10000, T_bnds) - P_bnds = [np.min(shock_conditions['P2']), np.max(shock_conditions['P2'])] + P_bnds = [np.min(shock_conditions['P_reactor']), np.max(shock_conditions['P_reactor'])] for rxn_coef in rxn_coef_opt: n_coef = len(rxn_coef['coefIdx']) rxn_coef['invT'] = np.linspace(*invT_bnds, n_coef) @@ -175,7 +183,10 @@ def _set_rxn_coef_opt(self, shock_conditions, min_T_range=1000): return rxn_coef_opt def update(self, result): - loss_str = '{:.3e}'.format(result['loss']).replace('e+', 'e').replace('e-0', 'e-') + loss_str = f"{result['loss']:.3e}" + replace_strs = [['e+', 'e'], ['e0', 'e'], ['e0', ''], ['e-0', 'e-']] + for pair in replace_strs: + loss_str = loss_str.replace(pair[0], pair[1]) self.parent.log.append('\t{:s} {:^5d}\t\t\t{:^s}'.format( result['type'][0].upper(), result['i'], loss_str), alert=False) self.parent.tree.update_coef_rate_from_opt(result['coef_opt'], result['x']) @@ -210,7 +221,7 @@ def on_worker_done(self, result): parent.log.append('\n{:s} {:s}'.format(opt_type.capitalize(), message)) parent.log.append('\telapsed time:\t{:.2f}'.format(res['time']), alert=False) - parent.log.append('\tloss function:\t{:.3e}'.format(res['fval']), alert=False) + parent.log.append('\tAvg Std Residual:\t{:.3e}'.format(res['fval']), alert=False) parent.log.append('\topt iters:\t\t{:.0f}'.format(res['nfev']+1), alert=False) parent.log.append('\tshock evals:\t{:.0f}'.format(total_shock_eval), alert=False) parent.log.append('\tsuccess:\t\t{:}'.format(res['success']), alert=False) @@ -224,701 +235,3 @@ def abort_workers(self): self.worker.signals.abort.emit() self.parent.abort = True # self.parent.update_progress(100, '00:00:00') # This turns off the progress bar - -def initialize_parallel_worker(path, coeffs, coeffs_bnds, rate_bnds): - global mpMech - mpMech = mech_fcns.Chemical_Mechanism() - mech_load_output = mpMech.load_mechanism(path, silent=True) - mpMech.coeffs = deepcopy(coeffs) - mpMech.coeffs_bnds = deepcopy(coeffs_bnds) - mpMech.rate_bnds = deepcopy(rate_bnds) - -def fit_coeffs(rates, T, P, X, coefNames, rxnIdx, mech): - def fit_rate_eqn(P, X, mech, coefNames, rxnIdx): - rxn = mech.gas.reaction(rxnIdx) - def inner(invT, *coeffs): - if type(rxn) is ct.ElementaryReaction or type(rxn) is ct.ThreeBodyReaction: # if 2 coeffs for Arrhenius - if len(coeffs) == 2: # assume n = 0 - coeffs = np.append(coeffs, 0) - - for coefName, coefVal in zip(coefNames, coeffs): # updates reaction mechanism for specific reaction - mech.coeffs[rxnIdx][coefName] = coefVal - mech.modify_reactions(mech.coeffs, rxnNums=rxnIdx) - - rate = [] - temperatures = np.divide(10000, invT) - for n, T in enumerate(temperatures): # TODO FOR PRESSURE DEPENDENT REACTIONS ZIP PRESSURE - mech.set_TPX(T, P[n], X[n]) - rate.append(mech.gas.forward_rate_constants[rxnIdx]) - return np.log10(rate) - return inner - - def jacobian(func, x, h=np.finfo(float).eps): # central finite difference - def OoM(x): - x = np.copy(x) - if not isinstance(x, np.ndarray): - x = np.array(x) - x[x==0] = 1 # if zero, make OoM 0 - return np.floor(np.log10(np.abs(x))) - - len_x = len(x) - h = np.ones((len_x, 1))*h - h = (h.T * np.power(10, OoM(x))).T # scale h to OoM of variable - x = np.tile(x, (2*len_x,1)) - x[1::2] = x[1::2] + (np.eye(len_x, len_x).T * h).T # add h on odd rows - x[::2] = x[::2] - (np.eye(len_x, len_x).T * h).T # subtract h on even rows - df = np.empty((len_x, 1)) - for i in range(len_x): - df[i] = (func(x[2*i+1])[0] - func(x[2*i])[0])/(2*h[i]) - - return df.T[0] - - def scale_fcn(coefVals, coefNames, rxn, dir='forward'): - coefVals = np.copy(coefVals) - if type(rxn) is ct.ElementaryReaction or type(rxn) is ct.ThreeBodyReaction: # NEED TO UPDATE THIS FOR OTHER TYPES OF EXPRESSIONS - for n, coefVal in enumerate(coefVals): # updates reaction mechanism for specific reaction - if coefNames[n] == 'pre_exponential_factor': - if dir == 'forward': - coefVals[n] = 10**coefVal - else: - coefVals[n] = np.log10(coefVal) - return coefVals - - if len(coefNames) == 0: return # if not coefs being optimized in rxn, return - - min_neg_system_value = np.finfo(float).min*(1E-20) # Don't push the limits too hard - min_pos_system_value = np.finfo(float).eps*(1.1) - max_pos_system_value = np.finfo(float).max*(1E-20) - - rxn = mech.gas.reaction(rxnIdx) - x0 = [] - lower_bnd = [] - upper_bnd = [] - for n, coefName in enumerate(coefNames): - # if coef['rxnIdx'] != rxnIdx: continue # ignore reaction not specified - x0.append(mech.coeffs_bnds[rxnIdx][coefName]['resetVal']) - if np.isnan(mech.coeffs_bnds[rxnIdx][coefName]['limits']).any(): - if coefName == 'pre_exponential_factor': - lower_bnd.append(min_pos_system_value) # A should be positive - elif coefName == 'activation_energy' and x0[n] > 0: - lower_bnd.append(0) # Ea shouldn't change sign - else: - lower_bnd.append(min_neg_system_value) - - if coefName == 'activation_energy' and x0[n] < 0: # Ea shouldn't change sign - upper_bnd.append(0) - else: - upper_bnd.append(max_pos_system_value) - else: - lower_bnd.append(mech.coeffs_bnds[rxnIdx][coefName]['limits'][0]) - upper_bnd.append(mech.coeffs_bnds[rxnIdx][coefName]['limits'][1]) - - x0s = scale_fcn(x0, coefNames, rxn, dir='inverse') - - invT = np.divide(10000, T) - logk = np.log10(rates) - - if not isinstance(X, (list, np.ndarray)): # if only a single composition is given, duplicate - X = [X]*len(invT) - - eqn = lambda invT, *x: fit_rate_eqn(P, X, mech, coefNames, rxnIdx)(invT, *scale_fcn(x, coefNames, rxn)) - s = np.abs(jacobian(lambda x: eqn([np.mean(invT)], *x), x0s, 1E-9)) - s[s==0] = 1E-9 # TODO: MAKE THIS BETTER running into problem when Ea is zero, this is a janky workaround - # s /= np.max(s) # to prevent overflow if s_i is > 1 and unbounded - scaled_eqn = lambda invT, *x: eqn(invT, *(x/s + x0s)) - lower_bnd = (scale_fcn(lower_bnd, coefNames, rxn, dir='inverse') - x0s)*s - upper_bnd = (scale_fcn(upper_bnd, coefNames, rxn, dir='inverse') - x0s)*s - p0 = np.zeros_like(x0s) - - with warnings.catch_warnings(): - warnings.simplefilter('ignore', OptimizeWarning) - try: - popt, _ = curve_fit(scaled_eqn, invT, logk, p0=p0, bounds=[lower_bnd, upper_bnd], - method='dogbox') - except: - return - - coeffs = scale_fcn(popt/s + x0s, coefNames, rxn) - # print(coeffs) - # print('') - - # T_test = np.linspace(np.min(T)*0.999, np.max(T)*1.001, 50) - # rate_test = [] - # for T_t in T_test: - # mech.set_TPX(T_t, P[0], X[0]) - # rate_test.append(mech.gas.forward_rate_constants[rxnIdx]) - - # import matplotlib.pyplot as plt - # plt.plot(np.divide(10000, T), np.log10(rates), 'o') - # plt.plot(np.divide(10000, T_test), np.log10(rate_test)) - # plt.show() - - return coeffs - -def outlier(res, a=2, c=1, weights=[], iterate2convergence=True): - def diff(res_outlier): - if len(res_outlier) < 2: - return 1 - else: - return np.diff(res_outlier)[0] - - if a != 2: # define outlier with 1.5 IQR rule - trunc_res = np.abs(res.copy()) - percentile = 25 - if len(weights) == len(res): - trunc_res = trunc_res[weights > 0.95*np.max(weights)] # This computes the outlier threshold based on weights >= 0.95 - - if iterate2convergence: - res_outlier = [] - # while diff(res_outlier) != 0: # iterate until res_outlier is the same as prior iteration - for n in range(25): # maximum number of iterations - if diff(res_outlier) == 0: # iterate until res_outlier is the same as prior iteration - break - - if len(res_outlier) > 0: - trunc_res = trunc_res[trunc_res < res_outlier[-1]] - - q1, q3 = np.nanpercentile(trunc_res, percentile), np.nanpercentile(trunc_res, 100-percentile) - iqr = q3 - q1 # interquartile range - - if len(res_outlier) == 2: - del res_outlier[0] - - res_outlier.append(q3 + iqr*1.5) - - res_outlier = res_outlier[-1] - - else: - q1, q3 = np.nanpercentile(trunc_res, percentile), np.nanpercentile(trunc_res, 100-percentile) - iqr = q3 - q1 # interquartile range - res_outlier = q3 + iqr*1.5 - - else: - res_outlier = 1 - - return c*res_outlier - -def generalized_loss_fcn(res, a=2, c=1, weights=[]): # defaults to L2 loss - x_c_2 = np.power(res/c, 2) - if a == 2: - loss = 0.5*x_c_2 - elif a == 0: - loss = np.log(0.5*x_c_2+1) - elif a <= -1000: # supposed to be negative infinity - loss = 1 - np.exp(-0.5*x_c_2) - else: - loss = np.abs(a-2)/a*(np.power(x_c_2/np.abs(a-2) + 1, a/2) - 1) - - if len(weights) == len(loss): - loss = np.multiply(loss, weights) - - return loss*np.abs(c) # multiplying by c is not necessary, but makes order appropriate - -def update_mech_coef_opt(mech, coef_opt, x): - mech_changed = False - for i, idxDict in enumerate(coef_opt): - rxnIdx, coefName = idxDict['rxnIdx'], idxDict['coefName'] - if mech.coeffs[rxnIdx][coefName] != x[i]: # limits mech changes. Should increase speed a little - mech_changed = True - mech.coeffs[rxnIdx][coefName] = x[i] - - if mech_changed: - mech.modify_reactions(mech.coeffs) # Update mechanism with new coefficients - -def calculate_residuals(args_list): - def calc_exp_bounds(t_sim, t_exp): - t_bounds = [np.max([t_sim[0], t_exp[0]])] # Largest initial time in SIM and Exp - t_bounds.append(np.min([t_sim[-1], t_exp[-1]])) # Smallest final time in SIM and Exp - # Values within t_bounds - exp_bounds = np.where(np.logical_and((t_exp >= t_bounds[0]),(t_exp <= t_bounds[1])))[0] - - return exp_bounds - - def time_adjust_func(t_offset, t_adjust, t_sim, obs_sim, t_exp, obs_exp, weights, verbose=False): - t_sim_shifted = t_sim + t_offset + t_adjust - - # Compare SIM Density Grad vs. Experimental - exp_bounds = calc_exp_bounds(t_sim_shifted, t_exp) - t_exp, obs_exp, weights = t_exp[exp_bounds], obs_exp[exp_bounds], weights[exp_bounds] - - f_interp = interp1d(t_sim_shifted.flatten(), obs_sim.flatten(), kind = 'cubic') - obs_sim_interp = f_interp(t_exp) - - resid = np.subtract(obs_exp, obs_sim_interp) - resid_outlier = outlier(resid, a=var['loss_alpha'], c=var['loss_c'], - weights=weights) - - if verbose: - output = {'resid': resid, 'resid_outlier': resid_outlier, - 'weights': weights, - 'obs_sim_interp': obs_sim_interp} - - return output - else: # needs to return single value for optimization - return generalized_loss_fcn(resid, a=var['loss_alpha'], c=resid_outlier, - weights=weights).sum() - - def calc_density(x, data, dim=1): - stdev = np.std(data) - A = np.min([np.std(data), stats.iqr(data)/1.34])/stdev # bandwidth is multiplied by std of sample - bw = 0.9*A*len(data)**(-1./(dim+4)) - - return stats.gaussian_kde(data, bw_method=bw)(x) - - def OoM(x): - if not isinstance(x, np.ndarray): - x = np.array(x) - x[x==0] = 1 # if zero, make OoM 0 - return np.floor(np.log10(np.abs(x))) - - var, coef_opt, x, shock = args_list - mech = mpMech - - # Optimization Begins, update mechanism - update_mech_coef_opt(mech, coef_opt, x) - - T_reac, P_reac, mix = shock['T_reactor'], shock['P_reactor'], shock['thermo_mix'] - - SIM_kwargs = {'u_reac': shock['u2'], 'rho1': shock['rho1'], 'observable': shock['observable'], - 't_lab_save': None, 'sim_int_f': var['sim_interp_factor'], - 'ODE_solver': var['ode_solver'], 'rtol': var['ode_rtol'], 'atol': var['ode_atol']} - - if '0d Reactor' in var['name']: - SIM_kwargs['solve_energy'] = var['solve_energy'] - SIM_kwargs['frozen_comp'] = var['frozen_comp'] - - SIM, verbose = mech.run(var['name'], var['t_end'], T_reac, P_reac, mix, **SIM_kwargs) - - if SIM.success: - shock['SIM'] = SIM - else: - shock['SIM'] = None - - ind_var, obs = SIM.independent_var[:,None], SIM.observable[:,None] - - weights = shock['norm_weights_trim'] - obs_exp = shock['exp_data_trim'] - - if not np.any(var['t_unc']): - t_unc = 0 - else: - t_unc_OoM = np.mean(OoM(var['t_unc'])) # Do at higher level? (computationally efficient) - time_adj_decorator = lambda t_adjust: time_adjust_func(shock['time_offset'], t_adjust*10**t_unc_OoM, - ind_var, obs, obs_exp[:,0], obs_exp[:,1], weights) - - res = minimize_scalar(time_adj_decorator, bounds=var['t_unc']/10**t_unc_OoM, method='bounded') - t_unc = res.x*10**t_unc_OoM - - output = time_adjust_func(shock['time_offset'], t_unc, ind_var, obs, - obs_exp[:,0], obs_exp[:,1], weights, verbose=True) - - output['shock'] = shock - - plot_stats = True - if plot_stats: - x = np.linspace(output['resid'].min(), output['resid'].max(), 300) - density = calc_density(x, output['resid'], dim=1) #kernel density estimation - output['KDE'] = np.column_stack((x, density)) - - return output - - -# Using optimization vs least squares curve fit because y_range's change if time_offset != 0 -class Fit_Fun: - def __init__(self, input_dict): - self.parent = input_dict['parent'] - self.shocks2run = input_dict['shocks2run'] - self.data = self.parent.series.shock - self.coef_opt = input_dict['coef_opt'] - self.rxn_coef_opt = input_dict['rxn_coef_opt'] - self.x0 = input_dict['x0'] - self.mech = input_dict['mech'] - self.var = self.parent.var - self.t_unc = (-self.var['time_unc'], self.var['time_unc']) - - self.opt_type = 'local' # this is updated outside of the class - - self.loss_alpha = self.parent.optimization_settings.get('loss', 'alpha') - self.loss_c = self.parent.optimization_settings.get('loss', 'c') - - if 'multiprocessing' in input_dict: - self.multiprocessing = input_dict['multiprocessing'] - - if 'pool' in input_dict: - self.pool = input_dict['pool'] - else: - self.multiprocessing = False - - self.signals = input_dict['signals'] - - self.i = 0 - self.__abort = False - - def __call__(self, s, optimizing=True): - def append_output(output_dict, calc_resid_output): - for key in calc_resid_output: - if key not in output_dict: - output_dict[key] = [] - - output_dict[key].append(calc_resid_output[key]) - - return output_dict - - if self.__abort: - raise Exception('Optimization terminated by user') - self.signals.log.emit('\nOptimization aborted') - return - - # Convert to mech values - x = self.fit_all_coeffs(np.exp(s*self.x0)) - if x is None: - return np.inf - - # Run Simulations - output_dict = {} - - var_dict = {key: val for key, val in self.var['reactor'].items()} - var_dict['t_unc'] = self.t_unc - var_dict.update({'loss_alpha': 2, 'loss_c': 1}) # loss function here is for finding t_unc, mse seems to work best. - # var_dict.update({'loss_alpha': self.loss_alpha, 'loss_c': self.loss_c}) - - if self.multiprocessing: - args_list = ((var_dict, self.coef_opt, x, shock) for shock in self.shocks2run) - calc_resid_outputs = self.pool.map(calculate_residuals, args_list) - for calc_resid_output, shock in zip(calc_resid_outputs, self.shocks2run): - shock['SIM'] = calc_resid_output['shock']['SIM'] - append_output(output_dict, calc_resid_output) - - else: - global mpMech - mpMech = self.mech - - for shock in self.shocks2run: - args_list = (var_dict, self.coef_opt, x, shock) - calc_resid_output = calculate_residuals(args_list) - shock['SIM'] = calc_resid_output['shock']['SIM'] - append_output(output_dict, calc_resid_output) - - allResid = np.concatenate(output_dict['resid'], axis=0) - weights = np.concatenate(output_dict['weights'], axis=0) - resid_outlier = outlier(allResid, a=self.loss_alpha, c=self.loss_c, - weights=weights) - total_loss = generalized_loss_fcn(allResid, a=self.loss_alpha, c=resid_outlier, - weights=weights).sum() - # For updating - self.i += 1 - if not optimizing or self.i % 1 == 0:#5 == 0: # updates plot every 5 - if total_loss == 0: - total_loss = np.inf - - shock = self.parent.display_shock - if shock['include']: - ind_var, observable = shock['SIM'].independent_var[:,None], shock['SIM'].observable[:,None] - else: - ind_var, observable = None, None - - stat_plot = {'shocks2run': self.shocks2run, 'resid': output_dict['resid'], - 'resid_outlier': resid_outlier, 'weights': output_dict['weights']} - - if 'KDE' in output_dict: - stat_plot['KDE'] = output_dict['KDE'] - - stat_plot['fit_result'] = fitres = stats.gennorm.fit(allResid) - stat_plot['QQ'] = [] - for resid in stat_plot['resid']: - QQ = stats.probplot(resid, sparams=fitres, dist=stats.gennorm, fit=False) - QQ = np.array(QQ).T - stat_plot['QQ'].append(QQ) - - update = {'type': self.opt_type, 'i': self.i, - 'loss': total_loss, 'stat_plot': stat_plot, - 'x': x, 'coef_opt': self.coef_opt, 'ind_var': ind_var, 'observable': observable} - - self.signals.update.emit(update) - - if optimizing: - return total_loss - else: - return total_loss, x, output_dict['shock'] - - def fit_all_coeffs(self, all_rates): - coeffs = [] - i = 0 - for rxn_coef in self.rxn_coef_opt: - rxnIdx = rxn_coef['rxnIdx'] - T, P, X = rxn_coef['T'], rxn_coef['P'], rxn_coef['X'] - rxn_rates = all_rates[i:i+len(T)] - if len(coeffs) == 0: - coeffs = fit_coeffs(rxn_rates, T, P, X, rxn_coef['coefName'], rxnIdx, self.mech) - if coeffs is None: - return - else: - coeffs_append = fit_coeffs(rxn_rates, T, P, X, rxn_coef['coefName'], rxnIdx, self.mech) - if coeffs_append is None: - return - coeffs = np.append(coeffs, coeffs_append) - - i += len(T) - - return coeffs - -class WorkerSignals(QObject): - ''' - Defines the signals available from a running worker thread. - Supported signals are: - finished - No data - error - `tuple` (exctype, value, traceback.format_exc() ) - result - `object` best returned from processing - update - `str` returns 'object' containing current best - progress - 'float' returns % complete and estimated time left in s - log - 'str' output to log - abort - No data - ''' - finished = Signal() - error = Signal(tuple) - result = Signal(object) - update = Signal(object) - progress = Signal(int, str) - log = Signal(str) - abort = Signal() - -pos_msg = ['Optimization terminated successfully.', 'Optimization terminated: Stop Value was reached.', - 'Optimization terminated: Function tolerance was reached.', - 'Optimization terminated: X tolerance was reached.', - 'Optimization terminated: Max number of evaluations was reached.', - 'Optimization terminated: Max time was reached.'] -neg_msg = ['Optimization failed', 'Optimization failed: Invalid arguments given', - 'Optimization failed: Out of memory', 'Optimization failed: Roundoff errors limited progress', - 'Optimization failed: Forced termination'] - -class Worker(QRunnable): - ''' - Worker thread - - Inherits from QRunnable to handler worker thread setup, signals and wrap-up. - - :param callback: The function callback to run on this worker thread. Supplied args and - kwargs will be passed through to the runner. - :type callback: function - :param args: Arguments to pass to the callback function - :param kwargs: Keywords to pass to the callback function - - It is computationally efficient to limit the amount of unnecessary information sent to the GUI - - ''' - - def __init__(self, parent, shocks2run, mech, coef_opt, rxn_coef_opt, *args, **kwargs): - super(Worker, self).__init__() - # Store constructor arguments (re-used for processing) - self.parent = parent - self.args = args - self.kwargs = kwargs - self.signals = WorkerSignals() - self.__abort = False - self.err = False - - self.shocks2run = shocks2run - self.coef_opt = coef_opt - self.rxn_coef_opt = rxn_coef_opt - self.mech = mech - self._initialize() - - def _initialize(self): - def rates(): - output = [] - for rxn_coef in self.rxn_coef_opt: - for T, P in zip(rxn_coef['T'], rxn_coef['P']): - mech.set_TPX(T, P) - output.append(mech.gas.forward_rate_constants[rxn_coef['rxnIdx']]) - - return np.log(output) - - mech = self.mech - - # reset mechanism - initial_mech = deepcopy(mech.coeffs) - for rxnIdx in range(mech.gas.n_reactions): - for coefName in mech.coeffs[rxnIdx].keys(): - resetVal = mech.coeffs_bnds[rxnIdx][coefName]['resetVal'] - mech.coeffs[rxnIdx][coefName] = resetVal - - mech.modify_reactions(mech.coeffs) - - # Calculate x0 - self.x0 = rates() - - # Determine bounds - lb = [] - ub = [] - i = 0 - for rxn_coef in self.rxn_coef_opt: - rxnIdx = rxn_coef['rxnIdx'] - rate_bnds_val = mech.rate_bnds[rxnIdx]['value'] - rate_bnds_type = mech.rate_bnds[rxnIdx]['type'] - for T, P in zip(rxn_coef['T'], rxn_coef['P']): - mech.set_TPX(T, P) - rate = self.mech.gas.forward_rate_constants[rxnIdx] - bnds = mech_widget.uncertainty_fcn(rate, rate_bnds_val, rate_bnds_type) - bnds = np.sort(np.log(bnds)/self.x0[i]) # operate on ln and scale - lb.append(bnds[0]) - ub.append(bnds[1]) - - i += 1 - - # Calculate initial scalers - mech.modify_reactions(initial_mech) - self.s = np.divide(rates(), self.x0) - - # Correct initial guesses if outside bounds - np.putmask(self.s, self.s < lb, lb) - np.putmask(self.s, self.s > ub, ub) - - # Set opt option variables - self.bnds = {'lower': np.array(lb), 'upper': np.array(ub)} - - def trim_shocks(self): # trim shocks from zero weighted data - for n, shock in enumerate(self.shocks2run): - weights = shock['normalized_weights'] - - exp_bounds = np.nonzero(weights)[0] - shock['norm_weights_trim'] = weights[exp_bounds] - shock['exp_data_trim'] = shock['exp_data'][exp_bounds,:] - - def optimize_coeffs(self): - parent = self.parent - pool = mp.Pool(processes=parent.max_processors, - initializer=initialize_parallel_worker, - initargs=(parent.path, parent.mech.coeffs, parent.mech.coeffs_bnds, - parent.mech.rate_bnds,)) - - self.trim_shocks() # trim shock data from zero weighted data - - input_dict = {'parent': parent, 'pool': pool, 'shocks2run': self.shocks2run, - 'coef_opt': self.coef_opt, 'rxn_coef_opt': self.rxn_coef_opt, - 'x0': self.x0, 'mech': self.mech, - 'multiprocessing': parent.multiprocessing, - 'signals': self.signals} - - Scaled_Fit_Fun = Fit_Fun(input_dict) - - def eval_fun(s, grad): - if self.__abort: - raise Exception('Optimization terminated by user') - self.signals.log.emit('\nOptimization aborted') - # self.signals.result.emit(hof[0]) - else: - return Scaled_Fit_Fun(s) - - try: - opt_options = self.parent.optimization_settings.settings - - s = self.s - res = {} - for n, opt_type in enumerate(['global', 'local']): - timer_start = timer() - Scaled_Fit_Fun.i = 0 # reset iteration counter - Scaled_Fit_Fun.opt_type = opt_type # inform about optimization type - options = opt_options[opt_type] - if not options['run']: continue - - opt = nlopt.opt(options['algorithm'], np.size(self.x0)) - opt.set_min_objective(eval_fun) - opt.set_xtol_rel(options['xtol_rel']) - opt.set_ftol_rel(options['ftol_rel']) - opt.set_lower_bounds(self.bnds['lower']) - opt.set_upper_bounds(self.bnds['upper']) - - initial_step = (self.bnds['upper'] - self.bnds['lower'])*options['initial_step'] - np.putmask(initial_step, s < 1, -initial_step) # first step in direction of more variable space - opt.set_initial_step(initial_step) - - if options['algorithm'] is nlopt.GN_MLSL_LDS: # if using multistart algorithm as global, set subopt - sub_opt = nlopt.opt(opt_options['local']['algorithm'], np.size(self.x0)) - sub_opt.set_initial_step(initial_step) - sub_opt.set_xtol_rel(options['xtol_rel']) - sub_opt.set_ftol_rel(options['ftol_rel']) - opt.set_local_optimizer(sub_opt) - - s = opt.optimize(s) # optimize! - - loss, x, shock_output = Scaled_Fit_Fun(s, optimizing=False) - - if nlopt.SUCCESS > 0: - success = True - msg = pos_msg[nlopt.SUCCESS-1] - else: - success = False - msg = neg_msg[nlopt.SUCCESS-1] - - # opt.last_optimum_value() is the same as optimal loss - res[opt_type] = {'coef_opt': self.coef_opt, 'x': x, 'shock': shock_output, - 'fval': loss, 'nfev': opt.get_numevals(), - 'success': success, 'message': msg, 'time': timer() - timer_start} - - if options['algorithm'] is nlopt.GN_MLSL_LDS: # if using multistart algorithm, break upon finishing loop - break - - except Exception as e: - res = None - if 'Optimization terminated by user' in str(e): - self.signals.log.emit('\nOptimization aborted') - else: - self.err = True - self.signals.log.emit('\n{:s}'.format(str(e))) - - pool.close() - return res - - - ''' - stdout = io.StringIO() - stderr = io.StringIO() - - with contextlib.redirect_stderr(stderr): - with contextlib.redirect_stdout(stdout): - try: - res = minimize(eval_fun, coef_norm, method='COBYLA') - # options={'rhobeg': 1e-02,}) - except Exception as e: - if 'Optimization terminated by user' in str(e): - self.signals.log.emit('\nOptimization aborted') - # self.signals.result.emit(hof[0]) - return - else: - self.err = True - self.signals.log.emit('\n{:s}'.format(e)) - - if self.err: - out = stdout.getvalue() - err = stderr.getvalue().replace('INFO:root:', 'Warning: ') - - for log_str in [out, err]: - if log_str != '': - self.signals.log.append(log_str) # Append output - ''' - - @Slot() - def run(self): - try: - res = self.optimize_coeffs() - except: - traceback.print_exc() - exctype, value = sys.exc_info()[:2] - # self.signals.error.emit((exctype, value, traceback.format_exc())) - else: - self.signals.result.emit(res) # Return the result of the processing - finally: - pass - # self.signals.finished.emit() # Done - - def abort(self): - self.__abort = True - if hasattr(self, 'eval_fun'): - self.eval_fun.__abort = True \ No newline at end of file diff --git a/src/optimize/optimize_worker.py b/src/optimize/optimize_worker.py new file mode 100644 index 0000000..0d69a6d --- /dev/null +++ b/src/optimize/optimize_worker.py @@ -0,0 +1,285 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +from qtpy.QtCore import QObject, QRunnable, Signal, Slot +import multiprocessing as mp +import traceback, sys, io, contextlib +from copy import deepcopy + +import nlopt +import numpy as np + +from timeit import default_timer as timer + +from optimize.fit_fcn import initialize_parallel_worker, Fit_Fun + + +class Worker(QRunnable): + ''' + Worker thread + + Inherits from QRunnable to handler worker thread setup, signals and wrap-up. + + :param callback: The function callback to run on this worker thread. Supplied args and + kwargs will be passed through to the runner. + :type callback: function + :param args: Arguments to pass to the callback function + :param kwargs: Keywords to pass to the callback function + + It is computationally efficient to limit the amount of unnecessary information sent to the GUI + + ''' + + def __init__(self, parent, shocks2run, mech, coef_opt, rxn_coef_opt, *args, **kwargs): + super(Worker, self).__init__() + # Store constructor arguments (re-used for processing) + self.parent = parent + self.args = args + self.kwargs = kwargs + self.signals = WorkerSignals() + self.__abort = False + self.err = False + + self.shocks2run = shocks2run + self.coef_opt = coef_opt + self.rxn_coef_opt = rxn_coef_opt + self.mech = mech + self._initialize() + + def _initialize(self): + def rates(): + output = [] + for rxn_coef in self.rxn_coef_opt: + for T, P in zip(rxn_coef['T'], rxn_coef['P']): + mech.set_TPX(T, P) + output.append(mech.gas.forward_rate_constants[rxn_coef['rxnIdx']]) + + return np.log(output) + + mech = self.mech + + # reset mechanism + initial_mech = deepcopy(mech.coeffs) + for rxnIdx in range(mech.gas.n_reactions): + for coefName in mech.coeffs[rxnIdx].keys(): + resetVal = mech.coeffs_bnds[rxnIdx][coefName]['resetVal'] + mech.coeffs[rxnIdx][coefName] = resetVal + + mech.modify_reactions(mech.coeffs) + + # Calculate x0 + self.x0 = rates() + + # Determine bounds + lb = [] + ub = [] + i = 0 + for rxn_coef in self.rxn_coef_opt: + rxnIdx = rxn_coef['rxnIdx'] + rate_bnds_val = mech.rate_bnds[rxnIdx]['value'] + rate_bnds_type = mech.rate_bnds[rxnIdx]['type'] + for T, P in zip(rxn_coef['T'], rxn_coef['P']): + mech.set_TPX(T, P) + bnds = mech.rate_bnds[rxnIdx]['limits'](mech.gas.forward_rate_constants[rxnIdx]) + bnds = np.sort(np.log(bnds)/self.x0[i]) # operate on ln and scale + lb.append(bnds[0]) + ub.append(bnds[1]) + + i += 1 + + # Calculate initial scalers + mech.coeffs = initial_mech + mech.modify_reactions(mech.coeffs) + self.s = np.divide(rates(), self.x0) + + # Correct initial guesses if outside bounds + np.putmask(self.s, self.s < lb, lb) + np.putmask(self.s, self.s > ub, ub) + + # Set opt option variables + self.bnds = {'lower': np.array(lb), 'upper': np.array(ub)} + + def trim_shocks(self): # trim shocks from zero weighted data + for n, shock in enumerate(self.shocks2run): + weights = shock['normalized_weights'] + #weights = shock['weights'] + + exp_bounds = np.nonzero(weights)[0] + shock['weights_trim'] = weights[exp_bounds] + shock['exp_data_trim'] = shock['exp_data'][exp_bounds,:] + + def optimize_coeffs(self, debug=False): + #debug = True # shows error message in command window. Does not close program + parent = self.parent + pool = mp.Pool(processes=parent.max_processors, + initializer=initialize_parallel_worker, + initargs=(parent.mech.yaml_txt, parent.mech.coeffs, parent.mech.coeffs_bnds, + parent.mech.rate_bnds,)) + + self.trim_shocks() # trim shock data from zero weighted data + + input_dict = {'parent': parent, 'pool': pool, 'shocks2run': self.shocks2run, + 'coef_opt': self.coef_opt, 'rxn_coef_opt': self.rxn_coef_opt, + 'x0': self.x0, 'mech': self.mech, + 'multiprocessing': parent.multiprocessing, + 'signals': self.signals} + + Scaled_Fit_Fun = Fit_Fun(input_dict) + + def eval_fun(s, grad): + if self.__abort: + parent.optimize_running = False + raise Exception('Optimization terminated by user') + self.signals.log.emit('\nOptimization aborted') + # self.signals.result.emit(hof[0]) + else: + return Scaled_Fit_Fun(s) + + try: + opt_options = self.parent.optimization_settings.settings + + s = self.s + res = {} + for n, opt_type in enumerate(['global', 'local']): + timer_start = timer() + Scaled_Fit_Fun.i = 0 # reset iteration counter + Scaled_Fit_Fun.opt_type = opt_type # inform about optimization type + options = opt_options[opt_type] + if not options['run']: continue + + opt = nlopt.opt(options['algorithm'], np.size(self.x0)) + opt.set_min_objective(eval_fun) + opt.set_xtol_rel(options['xtol_rel']) + opt.set_ftol_rel(options['ftol_rel']) + opt.set_lower_bounds(self.bnds['lower']) + opt.set_upper_bounds(self.bnds['upper']) + + initial_step = (self.bnds['upper'] - self.bnds['lower'])*options['initial_step'] + np.putmask(initial_step, s < 1, -initial_step) # first step in direction of more variable space + opt.set_initial_step(initial_step) + + if options['algorithm'] is nlopt.GN_MLSL_LDS: # if using multistart algorithm as global, set subopt + sub_opt = nlopt.opt(opt_options['local']['algorithm'], np.size(self.x0)) + sub_opt.set_initial_step(initial_step) + sub_opt.set_xtol_rel(options['xtol_rel']) + sub_opt.set_ftol_rel(options['ftol_rel']) + opt.set_local_optimizer(sub_opt) + + s = opt.optimize(s) # optimize! + + loss, x, shock_output = Scaled_Fit_Fun(s, optimizing=False) + + if nlopt.SUCCESS > 0: + success = True + msg = pos_msg[nlopt.SUCCESS-1] + else: + success = False + msg = neg_msg[nlopt.SUCCESS-1] + + # opt.last_optimum_value() is the same as optimal loss + res[opt_type] = {'coef_opt': self.coef_opt, 'x': x, 'shock': shock_output, + 'fval': loss, 'nfev': opt.get_numevals(), + 'success': success, 'message': msg, 'time': timer() - timer_start} + + if options['algorithm'] is nlopt.GN_MLSL_LDS: # if using multistart algorithm, break upon finishing loop + break + + except Exception as e: + if debug: + pool.close() + raise + + res = None + if 'Optimization terminated by user' in str(e): + self.signals.log.emit('\nOptimization aborted') + else: + self.err = True + self.signals.log.emit('\n{:s}'.format(str(e))) + + pool.close() + return res + + + ''' + stdout = io.StringIO() + stderr = io.StringIO() + + with contextlib.redirect_stderr(stderr): + with contextlib.redirect_stdout(stdout): + try: + res = minimize(eval_fun, coef_norm, method='COBYLA') + # options={'rhobeg': 1e-02,}) + except Exception as e: + if 'Optimization terminated by user' in str(e): + self.signals.log.emit('\nOptimization aborted') + # self.signals.result.emit(hof[0]) + return + else: + self.err = True + self.signals.log.emit('\n{:s}'.format(e)) + + if self.err: + out = stdout.getvalue() + err = stderr.getvalue().replace('INFO:root:', 'Warning: ') + + for log_str in [out, err]: + if log_str != '': + self.signals.log.append(log_str) # Append output + ''' + + @Slot() + def run(self): + try: + res = self.optimize_coeffs() + except: + traceback.print_exc() + exctype, value = sys.exc_info()[:2] + # self.signals.error.emit((exctype, value, traceback.format_exc())) + else: + self.signals.result.emit(res) # Return the result of the processing + finally: + pass + # self.signals.finished.emit() # Done + + def abort(self): + self.__abort = True + if hasattr(self, 'eval_fun'): + self.eval_fun.__abort = True + + +class WorkerSignals(QObject): + ''' + Defines the signals available from a running worker thread. + Supported signals are: + finished + No data + error + `tuple` (exctype, value, traceback.format_exc() ) + result + `object` best returned from processing + update + `str` returns 'object' containing current best + progress + 'float' returns % complete and estimated time left in s + log + 'str' output to log + abort + No data + ''' + finished = Signal() + error = Signal(tuple) + result = Signal(object) + update = Signal(object) + progress = Signal(int, str) + log = Signal(str) + abort = Signal() + +pos_msg = ['Optimization terminated successfully.', 'Optimization terminated: Stop Value was reached.', + 'Optimization terminated: Function tolerance was reached.', + 'Optimization terminated: X tolerance was reached.', + 'Optimization terminated: Max number of evaluations was reached.', + 'Optimization terminated: Max time was reached.'] +neg_msg = ['Optimization failed', 'Optimization failed: Invalid arguments given', + 'Optimization failed: Out of memory', 'Optimization failed: Roundoff errors limited progress', + 'Optimization failed: Forced termination'] \ No newline at end of file diff --git a/src/options_panel_widgets.py b/src/options_panel_widgets.py index 6385da0..8ed739d 100644 --- a/src/options_panel_widgets.py +++ b/src/options_panel_widgets.py @@ -14,8 +14,7 @@ class Initialize(QtCore.QObject): def __init__(self, parent): super().__init__(parent) - prnt = parent - + parent.log = Log(parent.option_tab_widget, parent.log_box, parent.clear_log_button, parent.copy_log_button) @@ -23,18 +22,35 @@ def __init__(self, parent): parent.directory = Directories(parent) # Connect and Reorder settings boxes - box_list = [prnt.shock_choice_box, prnt.time_offset_box] + box_list = [parent.shock_choice_box, parent.time_offset_box] self._set_user_settings_boxes(box_list) + # Create toolbar experiment number spinbox + parent.toolbar_shock_choice_box = QtWidgets.QSpinBox() + parent.toolbar_shock_choice_box.setKeyboardTracking(False) + parent.toolbar_shock_choice_box.label = QtWidgets.QAction('Shock # ') + parent.toolbar_shock_choice_box.label.setEnabled(False) + parent.toolbar_shock_choice_box.setSizePolicy(QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Minimum) + + parent.toolBar.insertAction(parent.action_Run, parent.toolbar_shock_choice_box.label) + parent.toolBar.insertWidget(parent.action_Run, parent.toolbar_shock_choice_box) + parent.toolBar.insertSeparator(parent.action_Run) + parent.toolBar.setStyleSheet("QToolButton:disabled { color: black } " + + "QToolButton:enabled { color: black }") # alter color + # Set twinned boxes - self.twin = [[parent.time_offset_box, parent.time_offset_twin_box]] # main box first + self.twin = [[parent.time_offset_box, parent.time_offset_twin_box], # main box first + [parent.shock_choice_box, parent.toolbar_shock_choice_box]] for boxes in self.twin: for box in boxes: box.twin = boxes - box.setValue(parent.time_offset_box.value()) # set all values to be time_offset_box - box.valueChanged.connect(self.twin_change) - + box.setValue(boxes[0].value()) # set all values to be main + box.setMinimum(boxes[0].minimum()) + box.setMaximum(boxes[0].maximum()) + if box is not parent.shock_choice_box: # prevent double signals, boxes changed in settings + box.valueChanged.connect(self.twin_change) + # Connect optimization widgets parent.optimization_settings = Optimization(parent) @@ -74,14 +90,14 @@ def _set_user_settings_boxes(self, box_list): parent.setTabOrder(box_list[i], box_list[i+1]) def twin_change(self, event): - if self.sender() is self.sender().twin[0]: # if box is main, update others + if self.sender() is self.sender().twin[0]: # if box is main, update others for box in self.sender().twin: if box is not self.sender(): - box.blockSignals(True) # stop changing text from signaling + box.blockSignals(True) # stop changing text from signaling box.setValue(event) - box.blockSignals(False) # allow signals again + box.blockSignals(False) # allow signals again else: - self.sender().twin[0].setValue(event) # if box isn't main, update main + self.sender().twin[0].setValue(event) # if box isn't main, update main class Directories(QtCore.QObject): @@ -156,7 +172,7 @@ def select(self): eval('parent.' + key + '_box.setPlainText(str(path))') parent.path[key] = path - parent.user_settings.save(parent.path['default_settings.ini'], save_all = False) + parent.user_settings.save(save_all = False) elif 'box' in type: text = self.sender().toPlainText() @@ -169,6 +185,7 @@ def fn(parent, text): # select will modify box, this section is under if box to prevent double calling self.update_icons() if 'mech_main' in key and 'mech_main' not in self.invalid: # Mech path changed: update mech combobox + parent.path_set.set_watch_dir() # update watched directory parent.path_set.mech() # if no mechs found, do not try to load, return if parent.mech_select_comboBox.count() == 0: return @@ -215,7 +232,7 @@ def save(self): if path[0] and 'exp_main' not in self.invalid: parent.path_set.save_dir_file(path[0]) parent.path_file_box.setPlainText(path[0]) - parent.user_settings.save(parent.path['default_settings.ini'], save_all = False) + parent.user_settings.save(save_all = False) elif self.invalid: parent.log.append('Could not save directory settings:\nInvalid directory found') @@ -583,6 +600,7 @@ def isValidRow(table, row): save_species_alias = True # parent.series.current['species_alias'] = {} # set to empty dict and create from boxes + parent.display_shock['exp_mix'] = {} for row in valid_row: molFrac = self.molFrac_box[row].value() thermo_name = str(self.thermoSpecies_box[row].currentText()) @@ -681,14 +699,14 @@ def create_boxes(self): 'minimum': 0, 'decimals': 3, 'suffix': '%'}, 'weight_min': {'value': 0, 'singleStep': 1, 'maximum': 100, 'minimum': 0, 'decimals': 3, 'suffix': '%'}, - 'weight_shift': {'value': 0.5, 'singleStep': 0.01, 'decimals': 3, - 'minimum': 0}, + 'weight_shift': {'value': 4.5, 'singleStep': 0.1, 'maximum': 100, + 'minimum': 0, 'decimals': 3, 'suffix': '%'}, 'weight_k': {'value': 0, 'singleStep': 0.01, 'decimals': 3, 'minimum': 0}}, 'end': {'weight_min': {'value': 0, 'singleStep': 1, 'maximum': 100, 'minimum': 0, 'decimals': 3, 'suffix': '%'}, - 'weight_shift': {'value': 3.7, 'singleStep': 0.01, 'decimals': 3, - 'minimum': 0}, + 'weight_shift': {'value': 36.0, 'singleStep': 0.1, 'maximum': 100, + 'minimum': 0, 'decimals': 3, 'suffix': '%'}, 'weight_k': {'value': 0.3, 'singleStep': 0.01, 'decimals': 3, 'minimum': 0}}} @@ -732,10 +750,10 @@ def update(self, event=None, shock=None): update_plot = True shock['weight_max'] = [self.boxes['weight_max'][0].value()] - shock['weight_k'] = [box.value() for box in self.boxes['weight_k']] - shock['weight_shift'] = [box.value() for box in self.boxes['weight_shift']] shock['weight_min'] = [box.value() for box in self.boxes['weight_min']] - + shock['weight_shift'] = [box.value() for box in self.boxes['weight_shift']] + shock['weight_k'] = [box.value() for box in self.boxes['weight_k']] + if parent.display_shock['exp_data'].size > 0 and update_plot: # If exp_data exists parent.plot.signal.update(update_lim=False) parent.plot.signal.canvas.draw() @@ -865,6 +883,7 @@ def __init__(self, parent): # TODO: Setting tab order needs to happen here for box in [parent.loss_alpha_box, parent.loss_c_box]: box.valueChanged.connect(self.update_loss_settings) + parent.resid_scale_box.currentTextChanged.connect(self.update_loss_settings) self.update_loss_settings() # initialize settings parent.multiprocessing_box # checkbox @@ -908,11 +927,14 @@ def _create_spinboxes(self): self.widgets[opt_type][var_type].setStrDecimals(1) layout.addWidget(self.widgets[opt_type][var_type], n, 0) - def update_loss_settings(self, event=[]): + def update_loss_settings(self, event=None): settings = self.settings['loss'] settings['alpha'] = self.parent().loss_alpha_box.value() settings['c'] = self.parent().loss_c_box.value() + settings['resid_scale'] = self.parent().resid_scale_box.currentText() + + self.save_settings(event) def update_opt_settings(self, event=None): if event is not None: @@ -943,7 +965,16 @@ def update_opt_settings(self, event=None): self.settings[opt_type][var_type] = optAlgorithm[box.currentText()] elif isinstance(box, QtWidgets.QCheckBox): self.settings[opt_type][var_type] = box.isChecked() - + + self.save_settings(event) + + def save_settings(self, event=None): + if event is None: return + if not hasattr(self.parent(), 'user_settings'): return + if 'path_file' not in self.parent().path: return + + self.parent().user_settings.save() + def get(self, opt_type, var_type): return self.settings[opt_type][var_type] \ No newline at end of file diff --git a/src/plot/__init__.py b/src/plot/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/plot/base_plot.py b/src/plot/base_plot.py new file mode 100644 index 0000000..b26007d --- /dev/null +++ b/src/plot/base_plot.py @@ -0,0 +1,453 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +from qtpy.QtWidgets import QMenu, QAction +from qtpy import QtCore, QtGui + +from copy import deepcopy + +from matplotlib import figure as mplfigure +from matplotlib.backend_bases import key_press_handler + +# This should make plotting backend qt binding indifferent +if QtCore.qVersion().split('.')[0] == '5': + from matplotlib.backends.backend_qt5agg import ( + FigureCanvas, NavigationToolbar2QT as NavigationToolbar) +elif QtCore.qVersion().split('.')[0] == '4': + from matplotlib.backends.backend_qt4agg import ( + FigureCanvas, NavigationToolbar2QT as NavigationToolbar) + +import matplotlib as mpl +#import matplotlib.style as mplstyle +#mplstyle.use('fast') +#mpl.use("module://mplcairo.qt") # This implements mplcairo, faster/more accurate. Issues with other OSes? +import numpy as np + +from plot.custom_mplscale import * +from plot.custom_mpl_ticker_formatter import * +from timeit import default_timer as timer + +class Base_Plot(QtCore.QObject): + def __init__(self, parent, widget, mpl_layout): + super().__init__(parent) + self.parent = parent + + self.widget = widget + self.mpl_layout = mpl_layout + self.fig = mplfigure.Figure() + mpl.scale.register_scale(AbsoluteLogScale) + mpl.scale.register_scale(BiSymmetricLogScale) + + # Set plot variables + self.x_zoom_constraint = False + self.y_zoom_constraint = False + + self.create_canvas() + self.NavigationToolbar(self.canvas, self.widget, coordinates=True) + + # AutoScale + self.autoScale = [True, True] + + # Connect Signals + self._draw_event_signal = self.canvas.mpl_connect('draw_event', self._draw_event) + self.canvas.mpl_connect('button_press_event', lambda event: self.click(event)) + self.canvas.mpl_connect('key_press_event', lambda event: self.key_press(event)) + # self.canvas.mpl_connect('key_release_event', lambda event: self.key_release(event)) + + self._draw_event() + + def create_canvas(self): + self.canvas = FigureCanvas(self.fig) + self.mpl_layout.addWidget(self.canvas) + self.canvas.setFocusPolicy(QtCore.Qt.StrongFocus) + self.canvas.draw() + + # Set scales + scales = {'linear': True, 'log': 0, 'abslog': 0, 'bisymlog': 0} + for ax in self.ax: + ax.scale = {'x': scales, 'y': deepcopy(scales)} + ax.ticklabel_format(scilimits=(-4, 4), useMathText=True) + + # Get background + self.background_data = self.canvas.copy_from_bbox(ax.bbox) + + def _find_calling_axes(self, event): + for axes in self.ax: # identify calling axis + if axes == event or (hasattr(event, 'inaxes') and event.inaxes == axes): + return axes + + def set_xlim(self, axes, x): + if not self.autoScale[0]: return # obey autoscale right click option + + if axes.get_xscale() in ['linear']: + # range = np.abs(np.max(x) - np.min(x)) + # min = np.min(x) - range*0.05 + # if min < 0: + # min = 0 + # xlim = [min, np.max(x) + range*0.05] + xlim = [np.min(x), np.max(x)] + if 'log' in axes.get_xscale(): + abs_x = np.abs(x) + abs_x = abs_x[np.nonzero(abs_x)] # exclude 0's + + if axes.get_xscale() in ['log', 'abslog', 'bisymlog']: + min_data = np.ceil(np.log10(np.min(abs_x))) + max_data = np.floor(np.log10(np.max(abs_x))) + + xlim = [10**(min_data-1), 10**(max_data+1)] + + if np.isnan(xlim).any() or np.isinf(xlim).any(): + pass + elif xlim != axes.get_xlim(): # if xlim changes + axes.set_xlim(xlim) + + def set_ylim(self, axes, y): + if not self.autoScale[1]: return # obey autoscale right click option + + min_data = np.array(y)[np.isfinite(y)].min() + max_data = np.array(y)[np.isfinite(y)].max() + + if min_data == max_data: + min_data -= 10**-1 + max_data += 10**-1 + + if axes.get_yscale() == 'linear': + range = np.abs(max_data - min_data) + ylim = [min_data - range*0.1, max_data + range*0.1] + + elif axes.get_yscale() in ['log', 'abslog']: + abs_y = np.abs(y) + abs_y = abs_y[np.nonzero(abs_y)] # exclude 0's + abs_y = abs_y[np.isfinite(abs_y)] # exclude nan, inf + + if abs_y.size == 0: # if no data, assign + ylim = [10**-7, 10**-1] + else: + min_data = np.ceil(np.log10(np.min(abs_y))) + max_data = np.floor(np.log10(np.max(abs_y))) + + ylim = [10**(min_data-1), 10**(max_data+1)] + + elif axes.get_yscale() == 'bisymlog': + min_sign = np.sign(min_data) + max_sign = np.sign(max_data) + + if min_sign > 0: + min_data = np.ceil(np.log10(np.abs(min_data))) + elif min_data == 0 or max_data == 0: + pass + else: + min_data = np.floor(np.log10(np.abs(min_data))) + + if max_sign > 0: + max_data = np.floor(np.log10(np.abs(max_data))) + elif min_data == 0 or max_data == 0: + pass + else: + max_data = np.ceil(np.log10(np.abs(max_data))) + + # TODO: ylim could be incorrect for neg/neg, checked for pos/pos, pos/neg + ylim = [min_sign*10**(min_data-min_sign), max_sign*10**(max_data+max_sign)] + + if ylim != axes.get_ylim(): # if ylim changes, update + axes.set_ylim(ylim) + + def update_xylim(self, axes, xlim=[], ylim=[]): + data = self._get_data(axes) + + # on creation, there is no data, don't update + if np.shape(data['x'])[0] < 2 or np.shape(data['y'])[0] < 2: + return + + for (axis, lim) in zip(['x', 'y'], [xlim, ylim]): + # Set Limits + if len(lim) == 0: + eval('self.set_' + axis + 'lim(axes, data["' + axis + '"])') + else: + eval('axes.set_' + axis + 'lim(lim)') + + # If bisymlog, also update scaling, C + if eval('axes.get_' + axis + 'scale()') == 'bisymlog': + self._set_scale(axis, 'bisymlog', axes) + + ''' # TODO: Do this some day, probably need to create + annotation during canvas creation + # Move exponent + exp_loc = {'x': (.89, .01), 'y': (.01, .96)} + eval(f'axes.get_{axis}axis().get_offset_text().set_visible(False)') + ax_max = eval(f'max(axes.get_{axis}ticks())') + oom = np.floor(np.log10(ax_max)).astype(int) + axes.annotate(fr'$\times10^{oom}$', xy=exp_loc[axis], + xycoords='axes fraction') + ''' + + self._draw_event() # force a draw + + def _get_data(self, axes): # NOT Generic + # get experimental data for axes + data = {'x': [], 'y': []} + if 'exp_data' in axes.item: + data_plot = axes.item['exp_data'].get_offsets().T + if np.shape(data_plot)[1] > 1: + data['x'] = data_plot[0,:] + data['y'] = data_plot[1,:] + + # append sim_x if it exists + if 'sim_data' in axes.item and hasattr(axes.item['sim_data'], 'raw_data'): + if axes.item['sim_data'].raw_data.size > 0: + data['x'] = np.append(data['x'], axes.item['sim_data'].raw_data[:,0]) + + elif 'weight' in axes.item: + data['x'] = axes.item['weight'].get_xdata() + data['y'] = axes.item['weight'].get_ydata() + + elif any(key in axes.item for key in ['density', 'qq_data', 'sim_data']): + name = np.intersect1d(['density', 'qq_data'], list(axes.item.keys()))[0] + for n, coord in enumerate(['x', 'y']): + xyrange = np.array([]) + for item in axes.item[name]: + if name == 'qq_data': + coordData = item.get_offsets() + if coordData.size == 0: + continue + else: + coordData = coordData[:,n] + elif name == 'density': + coordData = eval('item.get_' + coord + 'data()') + + coordData = np.array(coordData)[np.isfinite(coordData)] + if coordData.size == 0: + continue + + xyrange = np.append(xyrange, [coordData.min(), coordData.max()]) + + xyrange = np.reshape(xyrange, (-1,2)) + data[coord] = [np.min(xyrange[:,0]), np.max(xyrange[:,1])] + + return data + + def _set_scale(self, coord, type, event, update_xylim=False): + def RoundToSigFigs(x, p): + x = np.asarray(x) + x_positive = np.where(np.isfinite(x) & (x != 0), np.abs(x), 10**(p-1)) + mags = 10 ** (p - 1 - np.floor(np.log10(x_positive))) + return np.round(x * mags) / mags + + # find correct axes + axes = self._find_calling_axes(event) + # for axes in self.ax: + # if axes == event or (hasattr(event, 'inaxes') and event.inaxes == axes): + # break + + # Set scale menu boolean + if coord == 'x': + shared_axes = axes.get_shared_x_axes().get_siblings(axes) + else: + shared_axes = axes.get_shared_y_axes().get_siblings(axes) + + for shared in shared_axes: + shared.scale[coord] = dict.fromkeys(shared.scale[coord], False) # sets all types: False + shared.scale[coord][type] = True # set selected type: True + + # Apply selected scale + if type == 'linear': + str = 'axes.set_{:s}scale("{:s}")'.format(coord, 'linear') + elif type == 'log': + str = 'axes.set_{0:s}scale("{1:s}", nonpos{0:s}="mask")'.format(coord, 'log') + elif type == 'abslog': + str = 'axes.set_{:s}scale("{:s}")'.format(coord, 'abslog') + elif type == 'bisymlog': + # default string to evaluate + str = 'axes.set_{0:s}scale("{1:s}")'.format(coord, 'bisymlog') + + data = self._get_data(axes)[coord] + if len(data) != 0: + finite_data = np.array(data)[np.isfinite(data)] # ignore nan and inf + min_data = finite_data.min() + max_data = finite_data.max() + + if min_data != max_data: + # if zero is within total range, find largest pos or neg range + if np.sign(max_data) != np.sign(min_data): + pos_data = finite_data[finite_data>=0] + pos_range = pos_data.max() - pos_data.min() + neg_data = finite_data[finite_data<=0] + neg_range = neg_data.max() - neg_data.min() + C = np.max([pos_range, neg_range]) + else: + C = np.abs(max_data-min_data) + C /= 1E3 # scaling factor TODO: debating between 100, 500 and 1000 + C = RoundToSigFigs(C, 1) # round to 1 significant figure + str = 'axes.set_{0:s}scale("{1:s}", C={2:e})'.format(coord, 'bisymlog', C) + + eval(str) + if type == 'linear' and coord == 'x': + formatter = MathTextSciSIFormatter(useOffset=False, useMathText=True) + axes.xaxis.set_major_formatter(formatter) + + elif type == 'linear' and coord == 'y': + formatter = mpl.ticker.ScalarFormatter(useOffset=False, useMathText=True) + formatter.set_powerlimits([-3, 4]) + axes.yaxis.set_major_formatter(formatter) + + if update_xylim: + self.update_xylim(axes) + + def _animate_items(self, bool=True): + for axis in self.ax: + if axis.get_legend() is not None: + axis.get_legend().set_animated(bool) + + for item in axis.item.values(): + if isinstance(item, list): + for subItem in item: + if isinstance(subItem, dict): + subItem['line'].set_animated(bool) + else: + subItem.set_animated(bool) + else: + item.set_animated(bool) + + def _draw_items_artist(self): + self.canvas.restore_region(self.background_data) + for axis in self.ax: + for item in axis.item.values(): + if isinstance(item, list): + for subItem in item: + if isinstance(subItem, dict): + axis.draw_artist(subItem['line']) + else: + axis.draw_artist(subItem) + else: + axis.draw_artist(item) + + if axis.get_legend() is not None: + axis.draw_artist(axis.get_legend()) + + self.canvas.update() + + def set_background(self): + self.canvas.mpl_disconnect(self._draw_event_signal) + self.canvas.draw() # for when shock changes. Without signal disconnect, infinite loop + self._draw_event_signal = self.canvas.mpl_connect('draw_event', self._draw_event) + self.background_data = self.canvas.copy_from_bbox(self.fig.bbox) + + def _draw_event(self, event=None): # After redraw (new/resizing window), obtain new background + self._animate_items(True) + self.set_background() + self._draw_items_artist() + #self.canvas.draw_idle() + + def clear_plot(self, ignore=[], draw=True): + for axis in self.ax: + if axis.get_legend() is not None: + axis.get_legend().remove() + + for item in axis.item.values(): + if hasattr(item, 'set_offsets'): # clears all data points + if 'scatter' not in ignore: + item.set_offsets(([np.nan, np.nan])) + elif hasattr(item, 'set_xdata') and hasattr(item, 'set_ydata'): + if 'line' not in ignore: + item.set_xdata([np.nan, np.nan]) # clears all lines + item.set_ydata([np.nan, np.nan]) + elif hasattr(item, 'set_text'): # clears all text boxes + if 'text' not in ignore: + item.set_text('') + if draw: + self._draw_event() + + def click(self, event): + if event.button == 3: # if right click + if not self.toolbar.mode: + self._popup_menu(event) + # if self.toolbar._active is 'ZOOM': # if zoom is on, turn off + # self.toolbar.press_zoom(event) # cancels current zooom + # self.toolbar.zoom() # turns zoom off + elif event.dblclick: # if double right click, go to default view + self.toolbar.home() + + def key_press(self, event): + if event.key == 'escape': + if self.toolbar.mode == 'zoom rect': # if zoom is on, turn off + self.toolbar.zoom() # turns zoom off + elif self.toolbar.mode == 'pan/zoom': + self.toolbar.pan() + # elif event.key == 'shift': + elif event.key == 'x': # Does nothing, would like to make sticky constraint zoom/pan + self.x_zoom_constraint = not self.x_zoom_constraint + elif event.key == 'y': # Does nothing, would like to make sticky constraint zoom/pan + self.y_zoom_constraint = not self.y_zoom_constraint + elif event.key in ['s', 'l', 'L', 'k']: pass + else: + key_press_handler(event, self.canvas, self.toolbar) + + # def key_release(self, event): + # print(event.key, 'released') + + def NavigationToolbar(self, *args, **kwargs): + ## Add toolbar ## + self.toolbar = CustomNavigationToolbar(self.canvas, self.widget, coordinates=True) + self.mpl_layout.addWidget(self.toolbar) + + def _popup_menu(self, event): + axes = self._find_calling_axes(event) # find axes calling right click + if axes is None: return + + pos = self.parent.mapFromGlobal(QtGui.QCursor().pos()) + + popup_menu = QMenu(self.parent) + xScaleMenu = popup_menu.addMenu('x-scale') + yScaleMenu = popup_menu.addMenu('y-scale') + + for coord in ['x', 'y']: + menu = eval(coord + 'ScaleMenu') + for type in axes.scale[coord].keys(): + action = QAction(type, menu, checkable=True) + if axes.scale[coord][type]: # if it's checked + action.setEnabled(False) + else: + action.setEnabled(True) + menu.addAction(action) + action.setChecked(axes.scale[coord][type]) + fcn = lambda event, coord=coord, type=type: self._set_scale(coord, type, axes, True) + action.triggered.connect(fcn) + + # Create menu for AutoScale options X Y All + popup_menu.addSeparator() + autoscale_options = ['AutoScale X', 'AutoScale Y', 'AutoScale All'] + for n, text in enumerate(autoscale_options): + action = QAction(text, menu, checkable=True) + if n < len(self.autoScale): + action.setChecked(self.autoScale[n]) + else: + action.setChecked(all(self.autoScale)) + popup_menu.addAction(action) + action.toggled.connect(lambda event, n=n: self._setAutoScale(n, event, axes)) + + popup_menu.exec_(self.parent.mapToGlobal(pos)) + + def _setAutoScale(self, choice, event, axes): + if choice == len(self.autoScale): + for n in range(len(self.autoScale)): + self.autoScale[n] = event + else: + self.autoScale[choice] = event + + if event: # if something toggled true, update limits + self.update_xylim(axes) + + +class CustomNavigationToolbar(NavigationToolbar): + # hide buttons + NavigationToolbar.toolitems = (('Home', 'Reset original view', 'home', 'home'), + ('Back', 'Back to previous view', 'back', 'back'), + ('Forward', 'Forward to next view', 'forward', 'forward'), + (None, None, None, None), + ('Pan', 'Pan axes with left mouse, zoom with right', 'move', 'pan'), + ('Zoom', 'Zoom to rectangle', 'zoom_to_rect', 'zoom'), + # ('Subplots', 'Configure subplots', 'subplots', 'configure_subplots'), + (None, None, None, None), + ('Save', 'Save the figure', 'filesave', 'save_figure')) + \ No newline at end of file diff --git a/src/plot/custom_mpl_ticker_formatter.py b/src/plot/custom_mpl_ticker_formatter.py new file mode 100644 index 0000000..b2ec3b3 --- /dev/null +++ b/src/plot/custom_mpl_ticker_formatter.py @@ -0,0 +1,49 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +import matplotlib as mpl +import numpy as np + + +class MathTextSciSIFormatter(mpl.ticker.ScalarFormatter): # format to SI OoM + def __init__(self, **kwargs): + super().__init__(**kwargs) + self.set_powerlimits([0, 3]) + + def _set_order_of_magnitude(self): # modified from matplotlib + # if scientific notation is to be used, find the appropriate exponent + # if using an numerical offset, find the exponent after applying the + # offset. When lower power limit = upper <> 0, use provided exponent. + if not self._scientific: + self.orderOfMagnitude = 0 + return + if self._powerlimits[0] == self._powerlimits[1] != 0: + # fixed scaling when lower power limit = upper <> 0. + self.orderOfMagnitude = self._powerlimits[0] + return + # restrict to visible ticks + vmin, vmax = sorted(self.axis.get_view_interval()) + locs = np.asarray(self.locs) + locs = locs[(vmin <= locs) & (locs <= vmax)] + locs = np.abs(locs) + if not len(locs): + self.orderOfMagnitude = 0 + return + if self.offset: + oom = np.floor(np.log10(vmax - vmin)) + else: + if locs[0] > locs[-1]: + val = locs[0] + else: + val = locs[-1] + if val == 0: + oom = 0 + else: + oom = np.floor(np.log10(val)) + if oom <= self._powerlimits[0]: # round down oom to nearest 3 to match SI + self.orderOfMagnitude = np.floor(oom/3)*3 + elif oom >= self._powerlimits[1]: + self.orderOfMagnitude = np.floor(oom/3)*3 + else: + self.orderOfMagnitude = 0 \ No newline at end of file diff --git a/src/plot/custom_mplscale.py b/src/plot/custom_mplscale.py new file mode 100644 index 0000000..9fa5e9f --- /dev/null +++ b/src/plot/custom_mplscale.py @@ -0,0 +1,250 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +import matplotlib as mpl +from matplotlib import scale as mplscale + +import numpy as np + + +class AbsoluteLogScale(mplscale.LogScale): + name = 'abslog' + + def __init__(self, axis, **kwargs): + super().__init__(axis, **kwargs) + + def get_transform(self): + return self.AbsLogTransform() + + class AbsLogTransform(mpl.transforms.Transform): + input_dims = 1 + output_dims = 1 + is_separable = True + + def __init__(self): + mpl.transforms.Transform.__init__(self) + + def transform_non_affine(self, a): + masked = np.ma.masked_where(a == 0, a) + if masked.mask.any(): + # ignore any divide by zero errors, 0 shouldn't exist due to mask + with np.errstate(divide='ignore'): + return np.log10(np.abs(masked)) + else: + return np.log10(np.abs(a)) + + def inverted(self): # link to inverted transform class + return AbsoluteLogScale.InvertedAbsLogTransform() + + class InvertedAbsLogTransform(mpl.transforms.Transform): + input_dims = 1 + output_dims = 1 + is_separable = True + + def __init__(self): + mpl.transforms.Transform.__init__(self) + + def transform_non_affine(self, a): + return np.power(10, a) + + def inverted(self): + return AbsoluteLogScale.AbsLogTransform() + + +class BiSymmetricLogScale(mplscale.ScaleBase): + name = 'bisymlog' + + def __init__(self, axis, **kwargs): + def isNum(s): + try: + float(s) + return True + except ValueError: + return False + + if 'C' in kwargs and isNum(kwargs['C']): # Maybe should check for a specific value? + self.set_C(float(kwargs['C'])) + del kwargs['C'] + else: + self.set_C(0) + + super().__init__(axis, **kwargs) + self.subs = np.arange(1, 10) + + def get_transform(self): + return self.BiSymLogTransform(self.C) + + def set_C(self, C): + if C == 0: # Default C value + self.C = 1/np.log(1000) + else: + self.C = C + + def set_default_locators_and_formatters(self, axis): + class Locator(mpl.ticker.SymmetricalLogLocator): + def __init__(self, transform, C, subs=None): + if subs is None: + self._subs = None + else: + self._subs = subs + + self._base = transform.base + self.numticks = 'auto' + self.C = C + self.transform = transform.transform + self.inverse_transform = transform.inverted().transform + + def tick_values(self, vmin, vmax): + def OoM(x): + x[x==0] = np.nan + return np.floor(np.log10(np.abs(x))) + + if self.numticks == 'auto': + if self.axis is not None: + numticks = np.clip(self.axis.get_tick_space(), 2, 9) + else: + numticks = 9 + else: + numticks = self.numticks + + if vmax < vmin: + vmin, vmax = vmax, vmin + + vmin_scale = self.transform(vmin) + vmax_scale = self.transform(vmax) + + # quicker way would only operate on min, second point and max + scale_ticklocs = np.linspace(vmin_scale, vmax_scale, numticks) + raw_ticklocs = self.inverse_transform(scale_ticklocs) + raw_tick_OoM = OoM(raw_ticklocs) + + zero_OoM = np.nanmin(raw_tick_OoM) # nearest to zero + min_OoM = raw_tick_OoM[0] + max_OoM = raw_tick_OoM[-1] + min_dist = scale_ticklocs[2] - scale_ticklocs[1] + + if vmin <= 0 <= vmax: + if min_dist > self.transform(10**zero_OoM): + min_dist = self.inverse_transform(min_dist) + zero_OoM = np.round(np.log10(np.abs(min_dist))) + + if vmin == 0: + numdec = np.abs(max_OoM - 2*zero_OoM) + elif vmax == 0: + numdec = np.abs(min_OoM - 2*zero_OoM) + else: + numdec = np.abs(min_OoM + max_OoM - 2*zero_OoM) + + stride = 1 + while numdec // stride + 2 > numticks - 1: + stride += 1 + + if vmin < 0: + neg_dec = np.arange(zero_OoM, min_OoM + stride, stride) + neg_sign = np.ones_like(neg_dec)*-1 + idx_zero = len(neg_dec) + else: + neg_dec = [] + neg_sign = [] + idx_zero = 0 + + if vmax > 0: + pos_dec = np.arange(zero_OoM, max_OoM + stride, stride) + pos_sign = np.ones_like(pos_dec) + else: + pos_dec = [] + pos_sign = [] + idx_zero = len(neg_dec) + + decades = np.concatenate((neg_dec, pos_dec)) + sign = np.concatenate((neg_sign, pos_sign)) + + ticklocs = np.multiply(sign, np.power(10, decades)) + + # insert 0 + idx = ticklocs.searchsorted(0) + ticklocs = np.concatenate((ticklocs[:idx][::-1], [0], ticklocs[idx:])) + + else: + numdec = np.abs(max_OoM - min_OoM) + stride = 1 + while numdec // stride + 2 > numticks - 1: + stride += 1 + + sign = np.sign(vmin_scale) + + if sign == -1: + decades = np.arange(max_OoM, min_OoM + stride, stride) + else: + decades = np.arange(min_OoM, max_OoM + stride, stride) + + ticklocs = sign*np.power(10, decades) + + scale_ticklocs = self.transform(ticklocs) + diff = np.diff(scale_ticklocs) + n = 0 + for i in range(len(scale_ticklocs)-1): + if min_dist*0.25 > np.abs(diff[i]): + ticklocs = np.delete(ticklocs, n) + else: + n += 1 + + # Add the subticks if requested + if self._subs is None or stride != 1: + subs = np.array([1.0]) + else: + subs = np.asarray(self._subs) + + if len(subs) > 1 or subs[0] != 1.0: + decades = ticklocs + ticklocs = [] + for decade in decades: + if decade == 0: + ticklocs.append(decade) + else: + ticklocs.extend(subs*decade) + + return self.raise_if_exceeds(np.array(ticklocs)) + + axis.set_major_locator(Locator(self.get_transform(), self.C)) + axis.set_major_formatter(mpl.ticker.LogFormatterMathtext()) + axis.set_minor_locator(Locator(self.get_transform(), self.C, self.subs)) + axis.set_minor_formatter(mpl.ticker.NullFormatter()) + + class BiSymLogTransform(mpl.transforms.Transform): + input_dims = 1 + output_dims = 1 + is_separable = True + + def __init__(self, C, base=10): + mpl.transforms.Transform.__init__(self) + self.base = base + self.C = C + + def transform_non_affine(self, a): + fcn = lambda x: np.sign(x)*np.log10(1 + np.abs(x/self.C))/np.log10(self.base) + + n = np.isfinite(a) # only perform transformation on finite values + res = a.copy() + res[n] = fcn(res[n]) + return res + + def inverted(self): # link to inverted transform class + return BiSymmetricLogScale.InvertedBiSymLogTransform(self.C) + + class InvertedBiSymLogTransform(mpl.transforms.Transform): + input_dims = 1 + output_dims = 1 + is_separable = True + + def __init__(self, C, base=10): + mpl.transforms.Transform.__init__(self) + self.base = base + self.C = C + + def transform_non_affine(self, a): + return np.sign(a)*self.C*(-1 + np.power(self.base, np.abs(a))) + + def inverted(self): + return BiSymmetricLogScale.BiSymLogTransform(self.C) \ No newline at end of file diff --git a/src/plot/draggable.py b/src/plot/draggable.py new file mode 100644 index 0000000..57247cc --- /dev/null +++ b/src/plot/draggable.py @@ -0,0 +1,159 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +import matplotlib as mpl + + +class Draggable: + lock = None # only one can be animated at a time + def __init__(self, parent, obj, update_fcn, press_fcn=None, release_fcn=None): + self.parent = parent # this is a local parent (the plot) + self.dr_obj = obj + self.canvas = parent.canvas + self.ax = parent.ax + + self.update_fcn = update_fcn + self.press_fcn = press_fcn + self.release_fcn = release_fcn + self._animate_items = parent._animate_items + self._draw_items_artist = parent._draw_items_artist + self.set_background = parent.set_background + + self.press = None + + self.connect() + + def connect(self): + 'connect to all the events we need' + self.cidpress = self.parent.canvas.mpl_connect( + 'button_press_event', lambda event: self._on_press(event)) + self.cidrelease = self.parent.canvas.mpl_connect( + 'button_release_event', lambda event: self._on_release(event)) + self.cidmotion = self.parent.canvas.mpl_connect( + 'motion_notify_event', lambda event: self._on_motion(event)) + + def _on_press(self, event): + 'on button press we will see if the mouse is over us and store some data' + if event.inaxes != self.dr_obj.axes: return + if Draggable.lock is not None: return + if self.dr_obj.axes is None or self.parent.toolbar.mode: return # don't drag if something else is selected + contains, attrd = self.dr_obj.contains(event) + if not contains: return + + # disconnect _draw_event + parent = self.parent + parent.canvas.mpl_disconnect(parent._draw_event_signal) + + x0 = self.dr_obj.get_xdata() + y0 = self.dr_obj.get_ydata() + self.press = x0, y0, event.xdata, event.ydata + Draggable.lock = self + + if self.press_fcn is not None: + x={'0': x0, 'press': event.xdata, 'new': event.xdata, 'press_new': event.xdata} + y={'0': y0, 'press': event.ydata, 'new': event.ydata, 'press_new': event.ydata} + self.press_fcn(x, y) + + self._animate_items(True) # draw everything but the selected objects and store the pixel buffer + # self.canvas.draw() + # self.set_background() # this is causing blank background on press if no movement + self._draw_items_artist() # redraw the changing objects + + def _on_motion(self, event): + 'on motion we will move the line if the mouse is over us' + if Draggable.lock is not self: + return + if event.inaxes != self.dr_obj.axes: return + x0, y0, xpress, ypress = self.press + dx = event.xdata - xpress + dy = event.ydata - ypress + xnew = x0+dx + ynew = y0+dy + + x={'0': x0, 'press': xpress, 'new': xnew, 'press_new': event.xdata} + y={'0': y0, 'press': ypress, 'new': ynew, 'press_new': event.ydata} + + self.update_fcn(x, y) + self._draw_items_artist() + + def _on_release(self, event): + 'on release we reset the press data' + if Draggable.lock is not self: + return + + self.press = None + Draggable.lock = None + + if self.release_fcn is not None: + self.release_fcn() + + # reconnect _draw_event + parent = self.parent + draw_event_signal = lambda event: parent._draw_event(event) + parent._draw_event_signal = parent.canvas.mpl_connect('draw_event', draw_event_signal) + + def disconnect(self): + 'disconnect all the stored connection ids' + self.parent.canvas.mpl_disconnect(self.cidpress) + self.parent.canvas.mpl_disconnect(self.cidrelease) + self.parent.canvas.mpl_disconnect(self.cidmotion) + + +class DraggableLegend(mpl.legend.DraggableLegend): + def __init__(self, parent, legend, use_blit=False, update='loc'): + super().__init__(legend, use_blit, update) + # print(self.parent) + + self.parent = parent + + self._animate_items = parent._animate_items + self._draw_items_artist = parent._draw_items_artist + self.set_background = parent.set_background + + def on_pick(self, evt): + if self._check_still_parented() and evt.artist == self.ref_artist: + self.parent.canvas.mpl_disconnect(self.parent._draw_event_signal) + + self.mouse_x = evt.mouseevent.x + self.mouse_y = evt.mouseevent.y + + self.got_artist = True + + if self._use_blit: + self._animate_items(True) # draw everything but the selected objects and store the pixel buffer + self._draw_items_artist() # redraw the changing objects + + self._c1 = self.canvas.mpl_connect('motion_notify_event', self.on_motion_blit) + else: + self._c1 = self.canvas.mpl_connect('motion_notify_event', self.on_motion) + + self.save_offset() + + def on_motion_blit(self, evt): + if self._check_still_parented() and self.got_artist: + dx = evt.x - self.mouse_x + dy = evt.y - self.mouse_y + self.update_offset(dx, dy) + self._draw_items_artist() + + def on_motion(self, evt): + if self._check_still_parented() and self.got_artist: + dx = evt.x - self.mouse_x + dy = evt.y - self.mouse_y + self.update_offset(dx, dy) + self.canvas.draw() + + def on_release(self, event): + if self._check_still_parented() and self.got_artist: + self.finalize_offset() + self.got_artist = False + self.canvas.mpl_disconnect(self._c1) + + if self._use_blit: + # reconnect _draw_event + draw_event_signal = lambda event: self.parent._draw_event(event) + self.parent._draw_event_signal = self.parent.canvas.mpl_connect( + 'draw_event', draw_event_signal) + # self.ref_artist.set_animated(False) + \ No newline at end of file diff --git a/src/plot/optimization_plot.py b/src/plot/optimization_plot.py new file mode 100644 index 0000000..04a73aa --- /dev/null +++ b/src/plot/optimization_plot.py @@ -0,0 +1,238 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +import colors + +import matplotlib as mpl +import numpy as np + +from plot.base_plot import Base_Plot + + +colormap = colors.colormap(reorder_from=1, num_shift=4) + +class Plot(Base_Plot): + def __init__(self, parent, widget, mpl_layout): + super().__init__(parent, widget, mpl_layout) + self.canvas.mpl_connect("motion_notify_event", self.hover) + + def create_canvas(self): + self.ax = [] + + ## Set left (QQ) plot ## + self.ax.append(self.fig.add_subplot(1,2,1)) + self.ax[0].item = {} + self.ax[0].item['qq_data'] = [] + self.ax[0].item['ref_line'] = self.ax[0].add_line(mpl.lines.Line2D([],[], c=colormap[0], zorder=2)) + + self.ax[0].text(.5,1.03,'QQ-Plot of Residuals', fontsize='large', + horizontalalignment='center', verticalalignment='top', transform=self.ax[0].transAxes) + + self.ax[0].item['annot'] = self.ax[0].annotate("", xy=(0,0), xytext=(-100,20), + textcoords="offset points", bbox=dict(boxstyle="round", fc="w"), + arrowprops=dict(arrowstyle="->"), zorder=10) + self.ax[0].item['annot'].set_visible(False) + + self.fig.subplots_adjust(left=0.06, bottom=0.065, right=0.98, + top=0.965, hspace=0, wspace=0.12) + + ## Set right (density) plot ## + self.ax.append(self.fig.add_subplot(1,2,2)) + self.ax[1].item = {} + + self.ax[1].item['density'] = [self.ax[1].add_line(mpl.lines.Line2D([],[], + ls='-', c=colormap[0], zorder=3))] + + # add exp scatter/line plots + self.add_exp_plots() + self.ax[1].item['shade'] = [self.ax[1].fill_between([0, 0], 0, 0)] + + self.ax[1].item['annot'] = self.ax[1].annotate("", xy=(0,0), xytext=(-100,20), + textcoords="offset points", bbox=dict(boxstyle="round", fc="w"), + arrowprops=dict(arrowstyle="->"), zorder=10) + self.ax[1].item['annot'].set_visible(False) + + self.ax[1].text(.5,1.03,'Density Plot of Residuals', fontsize='large', + horizontalalignment='center', verticalalignment='top', transform=self.ax[1].transAxes) + + # Create canvas from Base + super().create_canvas() + + def add_exp_plots(self): + i = len(self.ax[1].item['density']) + + line = self.ax[1].add_line(mpl.lines.Line2D([],[], color=colormap[i+1], alpha=0.5, zorder=2)) + line.set_pickradius(float(line.get_pickradius())*2.5) + self.ax[1].item['density'].append(line) + + scatter = self.ax[0].scatter([],[], color=colormap[i+1], facecolors=colormap[i+1], + s=16, linewidth=0.5, alpha = 0.85) + scatter.set_pickradius(float(scatter.get_pickradius())*2.5) + self.ax[0].item['qq_data'].append(scatter) + + def clear_plot(self): + self.ax[0].item['annot'] + for plt in self.ax[0].item['qq_data']: + plt.set_offsets(([np.nan, np.nan])) + + self.ax[1].item['annot'].set_text('') + for plt in self.ax[1].item['density']: + plt.set_xdata([np.nan, np.nan]) + plt.set_ydata([np.nan, np.nan]) + + def hover(self, event): + def update_annot(axes, plot, ind): + def closest_xy(point, points): + if np.shape(points)[1] == 1: + return points + else: + dist_sqr = np.sum((points - point[:, np.newaxis])**2, axis=0) + return points[:, np.argmin(dist_sqr)] + + if hasattr(plot, 'get_data'): + xy_plot = np.array(plot.get_data()) + else: + xy_plot = np.array(plot.get_offsets()).T + + xy_mouse = axes.transData.inverted().transform([event.x, event.y]) + axes.item['annot'].xy = closest_xy(xy_mouse, xy_plot[:, ind['ind']]) # nearest point to mouse + + text = '{:s}\nExp # {:d}'.format(plot.shock_info['series_name'], plot.shock_info['num']) + axes.item['annot'].set_text(text) + extents = axes.item['annot'].get_bbox_patch().get_extents() + if np.mean(axes.get_xlim()) < axes.item['annot'].xy[0]: # if on left side of plot + axes.item['annot'].set_x(-extents.width*0.8 + 20) + else: + axes.item['annot'].set_x(0) + axes.item['annot'].get_bbox_patch().set_alpha(0.85) + axes.item['annot'].set_visible(True) + + # if the event happened within axis and no toolbar buttons active do nothing + axes = self._find_calling_axes(event) # find axes calling right click + if axes is None or self.toolbar.mode: return + + if 'density' in axes.item: + plots = axes.item['density'][1:] + elif 'qq_data' in axes.item: + plots = axes.item['qq_data'] + else: + return + + draw = False # tells to draw or not based on annotation visibility change + default_pick_radius = plots[0].get_pickradius() + contains_plot = [] + for plot in plots: + contains, ind = plot.contains(event) + if contains and hasattr(plot, 'shock_info'): + contains_plot.append(plot) + + if len(contains_plot) > 0: # reduce pick radius until only 1 plot contains event + for r in np.geomspace(default_pick_radius, 0.1, 5): + if len(contains_plot) == 1: # if only 1 item in list break + break + + for i in range(len(contains_plot))[::-1]: + if len(contains_plot) == 1: # if only 1 item in list break + break + + contains_plot[i].set_pickradius(r) + contains, ind = contains_plot[i].contains(event) + + if not contains: + del contains_plot[i] + + # update annotation based on leftover + contains, ind = contains_plot[0].contains(event) + update_annot(axes, contains_plot[0], ind) + draw = True + + for plot in contains_plot: # reset pick radius + plot.set_pickradius(default_pick_radius) + + elif axes.item['annot'].get_visible(): # if not over a plot, hide annotation + draw = True + axes.item['annot'].set_visible(False) + + if draw: + self.canvas.draw_idle() + + def update(self, data, update_lim=True): + def shape_data(x, y): return np.transpose(np.vstack((x, y))) + + shocks2run = data['shocks2run'] + resid = data['resid'] + weights = data['weights'] + resid_outlier = data['resid_outlier'] + num_shocks = len(shocks2run) + dist = self.parent.optimize.dist + + # operations needed for both QQ and Density Plot + allResid = np.concatenate(resid, axis=0) + # weights = np.concatenate(weights, axis=0) + # mu = np.average(allResid, weights=weights) + # allResid -= mu + # allResid = allResid[np.abs(allResid) < resid_outlier] + # allResid += mu + + # add exp line/data if not enough + for i in range(num_shocks): + if len(self.ax[1].item['density'])-2 < i: # add line if fewer than experiments + self.add_exp_plots() + + # from timeit import default_timer as timer + # start = timer() + + # for shock in [0]: + # self.ax[0].add_line(mpl.lines.Line2D([],[], marker='$'+u'\u2195'+'$', + # markersize=12, markerfacecolor='#BF0000', markeredgecolor='None', linestyle='None', zorder=4)) + + # Update left plot + xrange = np.array([]) + for i in range(num_shocks): + QQ = data['QQ'][i] + self.ax[0].item['qq_data'][i].set_offsets(QQ) + self.ax[0].item['qq_data'][i].shock_info = shocks2run[i] + + xrange = np.append(xrange, [QQ[:,0].min(), QQ[:,0].max()]) + + xrange = np.reshape(xrange, (-1,2)) + xrange = [np.min(xrange[:,0]), np.max(xrange[:,1])] + + self.ax[0].item['ref_line'].set_xdata(xrange) + self.ax[0].item['ref_line'].set_ydata(xrange) + + # Update right plot + # clear shades + for shade in self.ax[1].item['shade'][::-1]: + shade.remove() + + self.ax[1].item['shade'] = [] + + # kernel density estimates + fitres = data['fit_result'] + xlim_density = dist.interval(0.997, *fitres) + x_grid = np.linspace(*xlim_density, 1000) + + fit = dist.pdf(x_grid, *fitres) + self.ax[1].item['density'][0].set_xdata(x_grid) + self.ax[1].item['density'][0].set_ydata(fit) + + for i in range(num_shocks): + x_grid = data['KDE'][i][:,0] + density = data['KDE'][i][:,1] + self.ax[1].item['density'][i+1].set_xdata(x_grid) + self.ax[1].item['density'][i+1].set_ydata(density) + self.ax[1].item['density'][i+1].shock_info = shocks2run[i] + + zorder = self.ax[1].item['density'][i+1].zorder + color = self.ax[1].item['density'][i+1]._color + shade = self.ax[1].fill_between(x_grid, 0, density, alpha=0.01, zorder=zorder, color=color) + self.ax[1].item['shade'].append(shade) + + if update_lim: + self.update_xylim(self.ax[0]) + self.update_xylim(self.ax[1], xlim=xlim_density) + + # print('{:0.1f} us'.format((timer() - start)*1E3)) + diff --git a/src/plot/plot_main.py b/src/plot/plot_main.py new file mode 100644 index 0000000..b0cd415 --- /dev/null +++ b/src/plot/plot_main.py @@ -0,0 +1,15 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +from plot import raw_signal_plot, signal_plot, sim_explorer_plot, optimization_plot, plot_widget + + +class All_Plots: # container to hold all plots + def __init__(self, parent): + self.raw_sig = raw_signal_plot.Plot(parent, parent.raw_signal_plot_widget, parent.mpl_raw_signal) + self.signal = signal_plot.Plot(parent, parent.signal_plot_widget, parent.mpl_signal) + self.sim_explorer = sim_explorer_plot.Plot(parent, parent.sim_explorer_plot_widget, parent.mpl_sim_explorer) + self.opt = optimization_plot.Plot(parent, parent.opt_plot_widget, parent.mpl_opt) + + self.observable_widget = plot_widget.Observable_Widgets(parent) \ No newline at end of file diff --git a/src/plot_widget.py b/src/plot/plot_widget.py similarity index 98% rename from src/plot_widget.py rename to src/plot/plot_widget.py index 57ea39f..f7e535b 100644 --- a/src/plot_widget.py +++ b/src/plot/plot_widget.py @@ -3,11 +3,11 @@ # directory for license and copyright information. import numpy as np -import mech_widget, misc_widget, thermo_widget, series_viewer_widget, shock_fcns, save_output from qtpy.QtWidgets import * from qtpy import QtWidgets, QtGui, QtCore from copy import deepcopy -import re + +import misc_widget class Observable_Widgets(QtCore.QObject): def __init__(self, parent): diff --git a/src/plot/raw_signal_plot.py b/src/plot/raw_signal_plot.py new file mode 100644 index 0000000..421e81f --- /dev/null +++ b/src/plot/raw_signal_plot.py @@ -0,0 +1,169 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +import re +from tabulate import tabulate + +import matplotlib as mpl +import numpy as np +from scipy import stats + +from plot.base_plot import Base_Plot +from plot.draggable import Draggable + + +class Plot(Base_Plot): + def __init__(self, parent, widget, mpl_layout): + super().__init__(parent, widget, mpl_layout) + + self.start_ind = 300 + self.end_ind = 800 + + def info_table_text(self, preshock, postshock, prec=2): + def fix_g_format(value, prec): + text = '{:.{dec}g}'.format(value, dec=prec) + text = text.replace("e+", "e") + return re.sub("e(-?)0*(\d+)", r"e\1\2", text) + + shock_zone = 2 + # table = [['pre-shock', fix_g_format(preshock, prec)], + # ['post-shock', fix_g_format(postshock, prec)], + # ['difference', fix_g_format(postshock-preshock, prec)]] + + table = [['pre-shock', '{:.{dec}f}'.format(preshock, dec=prec)], + ['post-shock', '{:.{dec}f}'.format(postshock, dec=prec)], + ['difference', '{:.{dec}f}'.format(postshock-preshock, dec=prec)]] + + table = tabulate(table).split('\n')[1:-1] # removes header and footer + table.insert(0, 'Baseline Averages') + + table_left_justified = [] + max_len = len(max(table, key=len)) + for line in table: + table_left_justified.append('{:<{max_len}}'.format(line, max_len=max_len)) + + return '\n'.join(table_left_justified) + + def create_canvas(self): + self.ax = [] + + self.ax.append(self.fig.add_subplot(1,1,1)) + self.ax[0].item = {} + + self.ax[0].item['exp_data'] = self.ax[0].scatter([],[], color='#0C94FC', facecolors='#0C94FC', + s=16, linewidth=0.5, alpha = 0.85) + self.ax[0].item['start_divider'] = self.ax[0].add_line(mpl.lines.Line2D([],[], + marker='$'+'\u2336'+'$', markersize=18, markerfacecolor='0', markeredgecolor='0', markeredgewidth=0.5, + zorder=2)) + self.ax[0].item['start_avg_l'] = self.ax[0].add_line(mpl.lines.Line2D([],[], ls='--', c= '0')) + self.ax[0].item['end_divider'] = self.ax[0].add_line(mpl.lines.Line2D([],[], + marker='$'+'\u2336'+'$', markersize=18, markerfacecolor='0', markeredgecolor='0', markeredgewidth=0.5, + zorder=2)) + self.ax[0].item['end_avg_l'] = self.ax[0].add_line(mpl.lines.Line2D([],[], ls='--', c= '0')) + + self.ax[0].item['textbox'] = self.ax[0].text(.98,.98, self.info_table_text(0, 0), fontsize=10, fontname='DejaVu Sans Mono', + horizontalalignment='right', verticalalignment='top', transform=self.ax[0].transAxes) + + self.fig.subplots_adjust(left=0.06, bottom=0.065, right=0.98, + top=0.97, hspace=0, wspace=0.12) + + # Create canvas from Base + super().create_canvas() + + # Add draggable lines + draggable_items = [[0, 'start_divider'], [0, 'end_divider']] + for pair in draggable_items: + n, name = pair # n is the axis number, name is the item key + update_fcn = lambda x, y, name=name: self.draggable_update_fcn(name, x, y) + self.ax[n].item[name].draggable = Draggable(self, self.ax[n].item[name], update_fcn) + + def draggable_update_fcn(self, name, x, y): + if self.parent.display_shock['raw_data'].size == 0: return + x0, xpress, xnew, xpressnew = x['0'], x['press'], x['new'], x['press_new'] + y0, ypress, ynew, ypressnew = y['0'], y['press'], y['new'], y['press_new'] + + if name is 'start_divider': + self.start_ind = np.argmin(np.abs(self.t - xnew)) + if self.start_ind < 3: + self.start_ind = 3 + + elif name is 'end_divider': + self.end_ind = np.argmin(np.abs(self.t - xnew)) + + self.update(estimate_ind=False) + + def update(self, estimate_ind=True, update_lim=False): + def shape_data(x,y): return np.transpose(np.vstack((x,y))) + def set_xy(plot, x, y): + plot.set_xdata(x) + plot.set_ydata(y) + + def estimateInd(data, frac, alpha): + def pred_int(i_old, i): + SD = np.std(data[:i_old]) # Standard deviation of sample + sigma = SD**2 # Variance of Sample + return t*np.sqrt((sigma/i_old + sigma/(i-i_old))) # Prediction interval for 2 means + + def calc_mu_t(i): + mu = np.mean(data[:i]) # Mean of sample + df = i - 1 + t = stats.t.ppf(1-alpha/2, df=df) + return mu, t + + i_old = int(np.round(np.shape(data)[0]*frac)) + i = i_old + 1 + mu, t = calc_mu_t(i_old) + i_max = np.shape(data)[0] - 1 + j = 0 + while i != i_old: # sorta bisection, boolean hybrid monstrosity + if np.abs(mu - np.mean(data[i_old:i])) > pred_int(i_old, i): + j = 0 + i = int(np.floor((i+i_old)/2)) + else: + i_old = i + mu, t = calc_mu_t(i_old) # calculate new mu, t + j += 1 + i += j**3 # this is to speed up the search + + if i > i_max: + i = i_max + break + + return i + + parent = self.parent + + if np.isnan(parent.display_shock['Sample_Rate']): + self.clear_plot() + return + + data = parent.display_shock['raw_data'].reshape(-1,) + self.t = np.arange(np.shape(data)[0])/parent.display_shock['Sample_Rate'] + t = self.t + + if estimate_ind: + self.start_ind = estimateInd(data, frac=0.1, alpha=0.002) # 2-tail 99.9% + self.end_ind = -estimateInd(data[::-1], frac=0.1, alpha=0.001) # 2-tail 99.95% + + start_ind = self.start_ind + end_ind = self.end_ind + + self.ax[0].item['exp_data'].set_offsets(shape_data(t, data)) + + start_avg = np.mean(data[:start_ind]) + set_xy(self.ax[0].item['start_divider'], (t[start_ind]), (start_avg)) + # self.ax[0].item['start_divider']_l.set_xdata(t[start_ind]*np.ones((2,1))) + set_xy(self.ax[0].item['start_avg_l'], (t[0], t[start_ind]), start_avg*np.ones((2,1))) + + end_avg = np.mean(data[end_ind:]) + set_xy(self.ax[0].item['end_divider'], (t[end_ind]), (end_avg)) + # self.ax[0].item['end_divider']_l.set_xdata(t[end_ind]*np.ones((2,1))) + set_xy(self.ax[0].item['end_avg_l'], (t[end_ind], t[-1]), end_avg*np.ones((2,1))) + + self.ax[0].item['textbox'].set_text(self.info_table_text(start_avg, end_avg)) + + if update_lim: + self.update_xylim(self.ax[0]) + + \ No newline at end of file diff --git a/src/plot/signal_plot.py b/src/plot/signal_plot.py new file mode 100644 index 0000000..2aec7e4 --- /dev/null +++ b/src/plot/signal_plot.py @@ -0,0 +1,372 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +from tabulate import tabulate + +import matplotlib as mpl +import numpy as np + +from plot.base_plot import Base_Plot +from plot.draggable import Draggable + + +class Plot(Base_Plot): + def __init__(self, parent, widget, mpl_layout): + super().__init__(parent, widget, mpl_layout) + + # Connect Signals + self.canvas.mpl_connect('resize_event', self._resize_event) + parent.num_sim_lines_box.valueChanged.connect(self.set_history_lines) + + def info_table_text(self): + parent = self.parent + # TODO: Fix variables when implementing zone 2 and 5 option + shock_zone = parent.display_shock['zone'] + if shock_zone == 2: + display_vars = ['T2', 'P2'] + elif shock_zone == 5: + display_vars = ['T5', 'P5'] + + table = [['Shock {:d}'.format(parent.var['shock_choice']), '']] + + # This sets the info table to have the units selected in the shock properties window + if not np.isnan([parent.display_shock[key] for key in display_vars]).all(): + T_unit = eval('str(parent.' + display_vars[0] + '_units_box.currentText())') + P_unit = eval('str(parent.' + display_vars[1] + '_units_box.currentText())') + T_value = parent.convert_units(parent.display_shock[display_vars[0]], T_unit, 'out') + P_value = parent.convert_units(parent.display_shock[display_vars[1]], P_unit, 'out') + table.append(['T{:.0f} {:s}'.format(shock_zone, T_unit), '{:.2f}'.format(T_value)]) + table.append(['P{:.0f} {:s}'.format(shock_zone, P_unit), '{:.2f}'.format(P_value)]) + + for species, mol_frac in parent.display_shock['thermo_mix'].items(): + table.append(['{:s}'.format(species), '{:g}'.format(mol_frac)]) + + table = tabulate(table).split('\n')[1:-1] # removes header and footer + + table_left_justified = [] + max_len = len(max(table, key=len)) + for line in table: + table_left_justified.append('{:<{max_len}}'.format(line, max_len=max_len)) + + return '\n'.join(table_left_justified) + + def create_canvas(self): + self.ax = [] + + ## Set upper plots ## + self.ax.append(self.fig.add_subplot(4,1,1)) + self.ax[0].item = {} + self.ax[0].item['weight'] = self.ax[0].add_line(mpl.lines.Line2D([],[], c = '#800000', zorder=1)) + self.ax[0].item['weight_max'] = [self.ax[0].add_line(mpl.lines.Line2D([],[], marker='$'+u'\u2195'+'$', + markersize=12, markerfacecolor='#BF0000', markeredgecolor='None', linestyle='None', zorder=4))] + lines = {'weight_shift': {'marker': 'o', 'markersize': 7}, + 'weight_k': {'marker': '$'+'\u2194'+'$', 'markersize': 12}, + 'weight_min': {'marker': '$'+u'\u2195'+'$', 'markersize': 12}} + for name, attr in lines.items(): # TODO: Redo with fewer plots since Draggable does not forget point dragged + self.ax[0].item[name] = [] + for i in range(0, 2): + self.ax[0].item[name].append(self.ax[0].add_line(mpl.lines.Line2D([],[], marker=attr['marker'], + markersize=attr['markersize'], markerfacecolor='#BF0000', markeredgecolor='None', + linestyle='None', zorder=2))) + self.ax[0].item[name][-1].info = {'n': i} + + self.ax[0].item['sim_info_text'] = self.ax[0].text(.98,.92, '', fontsize=10, fontname='DejaVu Sans Mono', + horizontalalignment='right', verticalalignment='top', transform=self.ax[0].transAxes) + + self.ax[0].set_ylim(-0.1, 1.1) + self.ax[0].tick_params(labelbottom=False) + + self.ax[0].text(.5,.95,'Weight Function', fontsize='large', + horizontalalignment='center', verticalalignment='top', transform=self.ax[0].transAxes) + + self.fig.subplots_adjust(left=0.06, bottom=0.065, right=0.98, + top=0.98, hspace=0, wspace=0.12) + + ## Set lower plots ## + self.ax.append(self.fig.add_subplot(4,1,(2,4), sharex = self.ax[0])) + self.ax[1].item = {} + self.ax[1].item['exp_data'] = self.ax[1].scatter([],[], color='0', facecolors='0', + linewidth=0.5, alpha = 0.85) + self.ax[1].item['sim_data'] = self.ax[1].add_line(mpl.lines.Line2D([],[], c='#0C94FC')) + self.ax[1].item['history_data'] = [] + self.lastRxnNum = None + + self.ax[1].text(.5,.98,'Observable', fontsize='large', + horizontalalignment='center', verticalalignment='top', transform=self.ax[1].transAxes) + + self.parent.rxn_change_history = [] + self.set_history_lines() + + # Create colorbar legend + self.cbax = self.fig.add_axes([0.90, 0.575, 0.02, 0.15], zorder=3) + self.cb = mpl.colorbar.ColorbarBase(self.cbax, cmap=mpl.cm.gray, + ticks=[0, 0.5, 1], orientation='vertical') + self.cbax.invert_yaxis() + self.cbax.set_yticklabels(['1', '0.5', '0']) # horizontal colorbar + self.cb.set_label('Weighting') + + # Create canvas from Base + super().create_canvas() + self._set_scale('y', 'abslog', self.ax[1]) # set Signal/SIM y axis to abslog + + # Add draggable lines + draggable_items = [[0, 'weight_shift'], [0, 'weight_k'], [0, 'weight_min'], + [1, 'sim_data']] + for pair in draggable_items: + n, name = pair # n is the axis number, name is the item key + items = self.ax[n].item[name] + if not isinstance(items, list): # check if the type is a list + items = [self.ax[n].item[name]] + for item in items: + update_fcn = lambda x, y, item=item: self.draggable_update_fcn(item, x, y) + press_fcn = lambda x, y, item=item: self.draggable_press_fcn(item, x, y) + release_fcn = lambda item=item: self.draggable_release_fcn(item) + item.draggable = Draggable(self, item, update_fcn, press_fcn, release_fcn) + + def set_history_lines(self): + old_num_hist_lines = len(self.ax[1].item['history_data']) + num_hist_lines = self.parent.num_sim_lines_box.value() - 1 + numDiff = np.abs(old_num_hist_lines - num_hist_lines) + + if old_num_hist_lines > num_hist_lines: + del self.ax[1].item['history_data'][0:numDiff] + elif old_num_hist_lines < num_hist_lines: + for n in range(old_num_hist_lines, old_num_hist_lines+numDiff): + line = mpl.lines.Line2D([],[]) + self.ax[1].item['history_data'].append({'line': self.ax[1].add_line(line), 'rxnNum': None}) + + color = mpl.cm.nipy_spectral(np.linspace(0.05, 0.95, num_hist_lines)[::-1]) + for n, item in enumerate(self.ax[1].item['history_data']): + item['line'].set_color(color[n]) + + if hasattr(self, 'canvas'): # this can be deleted after testing color changes + self._draw_items_artist() + + def draggable_press_fcn(self, item, x, y): + x0, xpress, xnew, xpressnew = x['0'], x['press'], x['new'], x['press_new'] + y0, ypress, ynew, ypressnew = y['0'], y['press'], y['new'], y['press_new'] + xy_data = item.get_xydata() + + distance_cmp = [] + for xy in xy_data: # calculate distance from press and points, don't need sqrt for comparison + distance_cmp.append((xy[0] - xpress)**2 + (xy[1] - ypress)**2) + + item.draggable.nearest_index = np.argmin(distance_cmp) # choose closest point to press + + def draggable_release_fcn(self, item): + item.draggable.nearest_index = 0 # reset nearest_index + + def draggable_update_fcn(self, item, x, y): + parent = self.parent + + x = {key: np.array(val)/parent.var['reactor']['t_unit_conv'] for key, val in x.items()} # scale with unit choice + x0, xpress, xnew, xpressnew = x['0'], x['press'], x['new'], x['press_new'] + y0, ypress, ynew, ypressnew = y['0'], y['press'], y['new'], y['press_new'] + exp_data = parent.display_shock['exp_data'] + + if item is self.ax[1].item['sim_data']: + time_offset = np.round(xnew[0]/0.01)*0.01 + for box in parent.time_offset_box.twin: + box.blockSignals(True) + box.setValue(time_offset) + box.blockSignals(False) + + parent.var['time_offset'] = parent.time_offset_box.value()*parent.var['reactor']['t_unit_conv'] + + parent.tree._copy_expanded_tab_rates() # update rates/time offset autocopy + self.update_sim(parent.SIM.independent_var, parent.SIM.observable) + + elif item in self.ax[0].item['weight_shift']: + t_conv = parent.var['reactor']['t_unit_conv'] + xnew = (xnew*t_conv - exp_data[0,0])/(exp_data[-1,0] - exp_data[0,0])*100 + + # shift must be within the experiment + n = item.info['n'] + if n == 0: + if xnew < 0.0: + xnew = 0.0 + elif xnew > parent.display_shock['weight_shift'][1]: + xnew = parent.display_shock['weight_shift'][1] + elif n == 1: + if xnew < parent.display_shock['weight_shift'][0]: + xnew = parent.display_shock['weight_shift'][0] + elif xnew > 100: + xnew = 100 + + parent.weight.boxes['weight_shift'][n].setValue(xnew) + + elif item in self.ax[0].item['weight_k']: # save n on press, erase on release + xy_data = item.get_xydata() + i = item.draggable.nearest_index + n = item.info['n'] + + shift = parent.display_shock['weight_shift'][n] + shift = shift/100*(exp_data[-1,0] - exp_data[0,0]) + exp_data[0,0] + shift /= parent.var['reactor']['t_unit_conv'] + + # Calculate new sigma, shift - sigma or sigma - shift based on which point is selected + sigma_new = -((-1)**(i))*(xnew[i] - shift) + + if sigma_new < 0: # Sigma must be greater than 0 + sigma_new = 0 + + parent.weight.boxes['weight_k'][n].setValue(sigma_new) + + elif item in self.ax[0].item['weight_min']: + xnew = x0 + min_new = ynew + # Must be greater than 0 and less than 0.99 + if min_new < 0: + min_new = 0 # Let the GUI decide low end + elif min_new > 1: + min_new = 1 + + parent.weight.boxes['weight_min'][1].setValue(min_new*100) + + # Update plot if data exists + if exp_data.size > 0: + parent.update_user_settings() + self.update() + + def _resize_event(self, event=None): + canvas_width = self.canvas.size().width() + left = -7.6E-08*canvas_width**2 + 2.2E-04*canvas_width + 7.55E-01 # Might be better to adjust by pixels + self.cbax.set_position([left, 0.575, 0.02, 0.15]) + + def _clear_event(self, event=None): # unused + self.fig.clear() + + def update(self, update_lim=False): + def shape_data(t,x): return np.transpose(np.vstack((t, x))) + + parent = self.parent + + t = parent.display_shock['exp_data'][:,0] + data = parent.display_shock['exp_data'][:,1] + #weight_shift = np.array(parent.display_shock['weight_shift'])*t_conv + weight_shift = np.array(parent.display_shock['weight_shift'])/100*(t[-1] - t[0]) + t[0] + weight_k = np.array(parent.display_shock['weight_k'])*self.parent.var['reactor']['t_unit_conv'] + + weight_fcn = parent.series.weights + weights = parent.display_shock['weights'] = weight_fcn(t) + + # Update lower plot + self.ax[1].item['exp_data'].set_offsets(shape_data(t, data)) + self.ax[1].item['exp_data'].set_facecolor(np.char.mod('%f', 1-weights)) + + # Update upper plot + self.ax[0].item['weight'].set_xdata(t) + self.ax[0].item['weight'].set_ydata(weights) + + for i in range(0, 2): # TODO: need to intelligently reorder to fix draggable bug + mu = weight_shift[i] + f_mu = weight_fcn([mu], calcIntegral=False) + sigma = np.sort(np.ones(2)*mu + np.array([1, -1])*weight_k[i]*(-1)**(i)) + f_sigma = weight_fcn(sigma, calcIntegral=False) + + if mu == sigma[0] and mu == sigma[1]: # this happens if growth rate is inf + f = weight_fcn(np.array([(1.0-1E-3), (1.0+1E-3)])*mu, calcIntegral=False) + + f_mu = np.mean(f) + perc = 0.1824 + f_sigma = [(1-perc)*f[0] + perc*f[1], perc*f[0] + (1-perc)*f[1]] + + self.ax[0].item['weight_shift'][i].set_xdata(mu) + self.ax[0].item['weight_shift'][i].set_ydata(f_mu) + + self.ax[0].item['weight_k'][i].set_xdata(sigma) + self.ax[0].item['weight_k'][i].set_ydata(f_sigma) + + x_weight_min = np.max(t)*0.95 # put arrow at 95% of x data + self.ax[0].item['weight_min'][i].set_xdata(x_weight_min) + self.ax[0].item['weight_min'][i].set_ydata(weight_fcn([x_weight_min], calcIntegral=False)) + + self.update_info_text() + + if update_lim: + self.update_xylim(self.ax[1]) + + def update_info_text(self, redraw=False): + self.ax[0].item['sim_info_text'].set_text(self.info_table_text()) + if redraw: + self._draw_items_artist() + + def clear_sim(self): + self.ax[1].item['sim_data'].raw_data = np.array([]) + self.ax[1].item['sim_data'].set_xdata([]) + self.ax[1].item['sim_data'].set_ydata([]) + + def update_sim(self, t, observable, rxnChanged=False): + time_offset = self.parent.display_shock['time_offset'] + exp_data = self.parent.display_shock['exp_data'] + + self.ax[0].item['sim_info_text'].set_text(self.info_table_text()) + + if len(self.ax[1].item['history_data']) > 0: + self.update_history() + + # logic to update lim + self.sim_update_lim = False + if hasattr(self.ax[1].item['sim_data'], 'raw_data'): + old_data = self.ax[1].item['sim_data'].raw_data + if old_data.size == 0 or old_data.ndim != 2 or old_data[-1,0] != t[-1]: + self.sim_update_lim = True + else: + self.sim_update_lim = True + + self.ax[1].item['sim_data'].raw_data = np.array([t, observable]).T + self.ax[1].item['sim_data'].set_xdata(t + time_offset) + self.ax[1].item['sim_data'].set_ydata(observable) + + if exp_data.size == 0 and not np.isnan(t).any(): # if exp data doesn't exist rescale + self.set_xlim(self.ax[1], [t[0], t[-1]]) + if np.count_nonzero(observable) > 0: # only update ylim if not all values are zero + self.set_ylim(self.ax[1], observable) + self._draw_event() + else: + if self.sim_update_lim: + self.update_xylim(self.ax[1]) + else: + self._draw_items_artist() + + def update_history(self): + def reset_history_lines(line): + for n in range(0,len(line)): + line[n]['line'].set_xdata([]) + line[n]['line'].set_ydata([]) + line[n]['rxnNum'] = None + + numHist = self.parent.num_sim_lines_box.value() + rxnHist = self.parent.rxn_change_history + + if len(rxnHist) > 0: + if self.lastRxnNum != rxnHist[-1]: # only update if the rxnNum changed + self.lastRxnNum = rxnHist[-1] + else: + if self.lastRxnNum is None: # don't update from original mech + self.lastRxnNum = rxnHist[-1] + return + else: + self.lastRxnNum = None + reset_history_lines(self.ax[1].item['history_data']) + return + + histRxnNum = [item['rxnNum'] for item in self.ax[1].item['history_data']] + + if rxnHist[-1] in histRxnNum: # if matching rxnNum, replace that + n = histRxnNum.index(rxnHist[-1]) + else: + firstNone = next((n for n, x in enumerate(histRxnNum) if x is None), None) + + if firstNone is not None: + n = firstNone + else: # if no matching rxnNums, replace differing rxnNum + s = set(histRxnNum) + n = [n for n, x in enumerate(rxnHist[:-numHist:-1]) if x not in s][0] + + hist = self.ax[1].item['history_data'][n] + hist['rxnNum'] = rxnHist[-1] + hist['line'].set_xdata(self.ax[1].item['sim_data'].get_xdata()) + hist['line'].set_ydata(self.ax[1].item['sim_data'].get_ydata()) + diff --git a/src/plot/sim_explorer_plot.py b/src/plot/sim_explorer_plot.py new file mode 100644 index 0000000..c7a06db --- /dev/null +++ b/src/plot/sim_explorer_plot.py @@ -0,0 +1,118 @@ +# This file is part of Frhodo. Copyright © 2020, UChicago Argonne, LLC +# and licensed under BSD-3-Clause. See License.txt in the top-level +# directory for license and copyright information. + +import matplotlib as mpl +import numpy as np + +from plot.base_plot import Base_Plot +from plot.draggable import DraggableLegend + + +class Plot(Base_Plot): + def __init__(self, parent, widget, mpl_layout): + super().__init__(parent, widget, mpl_layout) + + def create_canvas(self): + self.ax = [] + self.ax.append(self.fig.add_subplot(1,1,1)) + self.ax.append(self.ax[0].twinx()) + self.ax[0].set_zorder(1) + self.ax[1].set_zorder(0) # put secondary axis behind primary + + max_lines = self.parent.sim_explorer.max_history + 1 + color = [mpl.rcParams['axes.prop_cycle'].by_key()['color'], + mpl.rcParams['axes.prop_cycle'].by_key()['color']] + for n in range(3): + color[1].append(color[1].pop(0)) + # color = mpl.cm.jet(np.linspace(0.05, 0.95, max_lines)[::-1]) + ls = ['-', '--'] + for n, ax in enumerate(self.ax): + ax.item = {'property': [], 'legend': []} + for i in range(max_lines): + ax.item['property'].append(ax.add_line(mpl.lines.Line2D([],[], ls=ls[n], c=color[n][i]))) + + # Create canvas from Base + super().create_canvas() + self.toggle_y2_axis(show_y2=False) + + def toggle_y2_axis(self, show_y2=False): + if show_y2: + self.ax[1].get_yaxis().set_visible(True) + self.fig.subplots_adjust(left=0.06, bottom=0.065, right=0.94, + top=0.97, hspace=0, wspace=0.12) + else: + self.ax[1].get_yaxis().set_visible(False) + self.fig.subplots_adjust(left=0.06, bottom=0.065, right=0.98, + top=0.97, hspace=0, wspace=0.12) + + def update(self, data, labels=[], label_order=[], update_lim=True): + def set_xy(line, x, y): + line.set_xdata(x) + line.set_ydata(y) + + legend_loc = {'y': 'upper left', 'y2': 'upper right'} + # if reason: + # self.clear_plot() + # return + for n, key in enumerate(data): + axisData = data[key] + if n == 0: + xData = axisData[0] # if x axis is data set it and continue to y axes + continue + + label = labels[key] + axes = self.ax[n-1] + + # clear lines, labels and legend + if isinstance(axes.get_legend(), mpl.legend.Legend): # if legend exists, remove it + leg = axes.get_legend() + legend_loc[key] = leg._loc + leg.remove() + for line in axes.item['property']: # clear lines and labels + set_xy(line, [], []) + line.set_label('') + + for i, yData in enumerate(axisData): # update lines, won't update if empty list + set_xy(axes.item['property'][i], xData, yData) + if len(label) > 1: + axes.item['property'][i].set_label(label[i]) + + if len(label) > 1: + order = label_order[key] # reorder legend by label_order + lines = np.array(axes.item['property']) + leg = axes.legend(lines[order], label[order], loc=legend_loc[key]) + leg._draggable = DraggableLegend(self, leg, use_blit=True, update='loc') + if n == 2: # if legend is on secondary y plot, set click passthrough + Matplotlib_Click_Passthrough(leg) + + if n == 2: # resize if y2 shown + if np.size(axisData) > 0: + self.toggle_y2_axis(show_y2=True) + else: + self.toggle_y2_axis(show_y2=False) + + if update_lim: # update limits + self.update_xylim(axes) + + def _get_data(self, axes): + # get experimental data for axes + data = {'x': [], 'y': []} + if 'property' in axes.item: + data['x'] = axes.item['property'][0].get_xdata() # xdata always the same + for line in axes.item['property']: + data['y'] = np.append(data['y'], line.get_ydata()) # combine all lines on y + + return data + + +class Matplotlib_Click_Passthrough(object): + def __init__(self, artists): + if not isinstance(artists, list): + artists = [artists] + self.artists = artists + artists[0].figure.canvas.mpl_connect('button_press_event', self) + + def __call__(self, event): + for artist in self.artists: + artist.pick(event) \ No newline at end of file diff --git a/src/save_output.py b/src/save_output.py index 11cf81b..9f30668 100644 --- a/src/save_output.py +++ b/src/save_output.py @@ -69,12 +69,10 @@ def make_table(self, labels, data, name='', sig_fig = 3): return table def write_table(self, path, table, line_start = 0): # Notepad has a maximum line length of 1024 characters - f = open(path, 'w') - for i, line in enumerate(table): - if i >= line_start: - f.write(line + '\n') - f.write('\n') - f.close() + with open(path, 'w') as f: + for i, line in enumerate(table): + if i >= line_start: + f.write(line + '\n') def all(self, SIM, save_var, units = 'CGS'): def find_nearest(array, value): @@ -90,11 +88,11 @@ def find_nearest(array, value): # if save integrator_time is checked or SIM failed, save all if save_var['integrator_time'] or not SIM.success: - self.save_indices = range(np.shape(SIM.t_lab)[0]) + self.save_indices = range(np.shape(SIM.t_lab(units=units))[0]) else: self.save_indices = [] # Find indices of closest values to the save values for t_save in save_var['output_time']: - self.save_indices.append(find_nearest(SIM.t_lab, t_save)) + self.save_indices.append(find_nearest(SIM.t_lab(units=units), t_save)) for parameter in save_var['parameters']: sim_var_path = path_set(parameter) @@ -114,32 +112,32 @@ def find_nearest(array, value): def sim_parameter(self, SIM, save_var, parameter, path, units='CGS'): idx = self.save_indices - data = np.array(SIM.t_lab[idx]).T + save_var['output_time_offset'] # add time offset to all + data = np.array(SIM.t_lab(units=units)[idx]).T + save_var['output_time_offset'] # add time offset to all header = ['time [s]'] - sub_type = SIM.reactor_var[parameter]['sub_type'] - SIM_name = SIM.reactor_var[parameter]['SIM_name'] + sub_type = SIM.all_var[parameter]['sub_type'] + SIM_name = SIM.all_var[parameter]['SIM_name'] if sub_type is None: # TODO: save in one file? header.append(parameter) - data = np.vstack((data, getattr(SIM, SIM_name)[idx])) + data = np.vstack((data, getattr(SIM, SIM_name)(units=units)[idx])) elif 'species' in sub_type: if 'total' in sub_type: header.append('Total') - data = np.vstack((data, getattr(SIM, SIM_name+'_tot')[idx])) + data = np.vstack((data, getattr(SIM, SIM_name+'_tot')(units=units)[idx])) if len(save_var['species']) > 0: for species_idx, species_name in save_var['species'].items(): header.extend([species_name]) - data = np.vstack((data, getattr(SIM, SIM_name)[:,idx][species_idx])) + data = np.vstack((data, getattr(SIM, SIM_name)(units=units)[:,idx][species_idx])) elif 'rxn' in sub_type: if 'total' in sub_type: header.append('Total') - data = np.vstack((data, getattr(SIM, SIM_name+'_tot')[idx])) + data = np.vstack((data, getattr(SIM, SIM_name+'_tot')(units=units)[idx])) if len(save_var['reactions']) > 0: for rxn_idx, rxn_eqn in save_var['reactions'].items(): header.extend(['R{:.0f}'.format(rxn_idx+1)]) - data = np.vstack((data, getattr(SIM, SIM_name)[:,idx][rxn_idx])) + data = np.vstack((data, getattr(SIM, SIM_name)(units=units)[:,idx][rxn_idx])) self.write_table(path, self.make_table(header, data, sig_fig=3)) @@ -150,63 +148,11 @@ def sim_density_gradient(self, SIM, save_var, path, units = 'CGS'): elif 'SI' in units: labels = ['t_lab [s]', 'GRHO [kg/m4]'] - data = np.array(SIM.t_lab).T + save_var['output_time_offset'] # add time offset to all - data = np.vstack((data, SIM.drhodz_tot)) + data = np.array(SIM.t_lab(units=units)).T + save_var['output_time_offset'] # add time offset to all + data = np.vstack((data, SIM.drhodz_tot(units=units))) self.write_table(path, self.make_table(labels, data, sig_fig = 6)) - - def sim_species_time_histories(self, SIM, units = 'CGS'): # defunct - s_names = self.gas.species_names - conc_names = ['[' + s + ']' for s in s_names] - wdot_names = ['wdot_' + s for s in s_names] # net production rates - labels = ['t_lab [us]'] - - # Remove columns of all species who's concentration is always zero - idx_del = np.where(~SIM.conc.any(axis=1))[0] # indices of columns containing all zeros - SIM.conc = np.delete(SIM.conc, idx_del, axis=0) - SIM.wdot = np.delete(SIM.wdot, idx_del, axis=0) - conc_names = [x for i,x in enumerate(conc_names) if i not in idx_del] - wdot_names = [x for i,x in enumerate(wdot_names) if i not in idx_del] - - if 'CGS' in units: - name = ['Abbreviations: [Species] = Concentration, wdot = Net Production Rate\n' + - 'Units: Concentration [mol/cm3], wdot [mol/cm3/s]'] - labels.extend(conc_names + wdot_names + ['T2 [K]', 'P2 [Torr]', 'U2 [cm/s]', 'RHO2 [g/cm3]', 'GRHO [g/cm4]']) - - elif 'SI' in units: - name = ['Abbreviations: [Species] = Concentration, wdot = Net Production Rate\n' + - 'Units: Concentration [kmol/m3], wdot [kmol/m3/s]'] - labels.extend(conc_names + wdot_names + ['T2 [K]', 'P2 [Pa]', 'U2 [m/s]', 'RHO2 [kg/m3]', 'GRHO [kg/m4]']) - - - idx = self.save_indices - data = [SIM.t_lab[idx], *SIM.conc[:,idx], *SIM.wdot[:,idx], SIM.T[idx], - SIM.P[idx], SIM.v[idx], SIM.rho[idx], SIM.drhodz[idx]] - table = self.make_table(name[0], labels, data, sig_fig = 3) - self.write_table(self.path['Species Time Histories.txt'], table) - - def sim_kinetic_time_histories(self, SIM, units = 'CGS'): # defunct - - labels = ['t_lab [us]'] - variables = ['FR/RR', 'ROP', 'RC', 'EqC', 'GRHO', '%GRHO', 'dH'] - for variable in variables: - labels.extend([rxn + ' ' + variable for rxn in rxn_nums]) - - if 'CGS' in units: - name = ['Abbreviations: ROP = Net Rate of Progress, RC = Rate Constant, EqC = Equilibrium Constant\n' + - 'Units: ROP [mol/cm3/s], RC [mol,cm3,s], EqC [mol/cm3], GRHO [g/cm4], dH [cal/mol]'] - - elif 'SI' in units: - name = ['Abbreviations: ROP = Net Rate of Progress, RC = Rate Constant, EqC = Equilibrium Constant\n' + - 'Units: ROP [kmol/m3/s], RC [kmol,m3,s], EqC [kmol/m3], GRHO [kg/m4], dH [J/kmol]'] - - idx = self.save_indices - data = [SIM.t_lab[idx], *SIM.net_ROP[:,idx], *SIM.rate_con[:,idx], *SIM.eq_con[:,idx], - *SIM.drhodz_per_rxn[:,idx], *SIM.perc_drhodz[:,idx], *SIM.delta_h[:,idx]] - table = self.make_table(name[0], labels, data, sig_fig = 3) - self.write_table(self.path['Kinetic Time Histories.txt'], table, line_start = 0) - - def sim_log_txt(self, save_var): - f = open(self.path['Sim log'], 'a') # open log in append mode + + def sim_log_txt(self, save_var): name = self.path['Mech.ck'].parents[0].name if 'Sim' in name: # Check for Sim in string (this should work beyond Sim 1) Sim_num = name @@ -222,8 +168,9 @@ def sim_log_txt(self, save_var): comment = comment + '\n' + addComment comment = '\n\t'.join(comment.split('\n')) # split and replace with tabs for formatting - f.write(Sim_num + ':\t' + comment + '\n') - f.close() + + with open(self.path['Sim log'], 'a') as f: # open log in append mode + f.write(Sim_num + ':\t' + comment + '\n') def chemkin_format(self, gas=[], path=[]): if not gas: @@ -231,4 +178,4 @@ def chemkin_format(self, gas=[], path=[]): if not path: path = self.path['Mech.ck'] - soln2ck.write(gas, output_filename=path.name, path=path.parent) + soln2ck.write(gas, path, self.path['Cantera_Mech']) diff --git a/src/save_widget.py b/src/save_widget.py index 30d78be..a79a349 100644 --- a/src/save_widget.py +++ b/src/save_widget.py @@ -87,9 +87,9 @@ def eventFilter(self, obj, event): # track last focus excluding pushbuttons return super().eventFilter(obj, event) def execute(self, event=None): - def setSelected(listWidget, items): + def setSelected(listWidget, items, match_type=QtCore.Qt.MatchExactly): for item in items: - matching_items = listWidget.findItems(item, QtCore.Qt.MatchContains) + matching_items = listWidget.findItems(item, match_type) for item in matching_items: item.setSelected(True) @@ -129,7 +129,7 @@ def setSelected(listWidget, items): if not self.var['reactions']: setSelected(self.reactions_list_widget, reactions) else: - setSelected(self.reactions_list_widget, self.var['reactions'].values()) + setSelected(self.reactions_list_widget, self.var['reactions'].values(), match_type=QtCore.Qt.MatchContains) self.comment_box.setFocus() # if self.last_focus is not None: diff --git a/src/series_viewer_widget.py b/src/series_viewer_widget.py index e238dd9..94c0477 100644 --- a/src/series_viewer_widget.py +++ b/src/series_viewer_widget.py @@ -96,13 +96,16 @@ def updateSizeHint(self, visible_items=2): height = np.min([treeHeight, tableHeight]) L2.setSizeHint(0, QtCore.QSize(width, height)) - def update(self): + def update(self, shock_idx=None): if not self.data_table: return # in case no series have been added parent = self.parent for table in self.data_table: if parent.path['exp_main'] == table.main_path: - table._update() + if shock_idx is None: + table._update() + else: + table._update(shock_idx) break @@ -197,8 +200,8 @@ def _create_table(self): cell_widget = QWidget() self.include_box.append(QCheckBox()) self.include_box[-1].info = {'shock_num': shock_num, 'shock_idx': idx} - self.include_box[-1].stateChanged.connect(self._toggle_checkbox) - self.include_box[-1].setChecked(True) + self.include_box[-1].toggled.connect(self._toggle_checkbox) + self.include_box[-1].setChecked(False) self.include_box[-1].setFocusPolicy(QtCore.Qt.NoFocus) # create layout to center checkbox in cell checkbox_layout = QHBoxLayout(cell_widget) @@ -225,11 +228,16 @@ def _create_table(self): self._update() - def _update(self): + def _update(self, shock_idx=None): parent = self.parent data = self.shock - - for idx, shock_num in enumerate(self.all_shocks): + + if shock_idx is None: + shock_idxs = range(0, len(self.all_shocks)) + else: + shock_idxs = [shock_idx] + + for idx in shock_idxs: # Skip runs that did not load if 'exp_data' in data[idx]['err']: self._toggle_checkbox(idx=idx, bool=False) @@ -313,11 +321,12 @@ def shockError(idx): shock_err = list(dict.fromkeys(self.shock[idx]['err'])) # remove duplicate values if len(shock_err) > 0 and shock_err != ['raw_data']: # ignore error if raw data doesn't exist self.shock[idx]['include'] = False + #self.include_box[idx].setChecked(False) silentSetChecked(self.include_box[idx], False) return True else: return False - + if all(key in kwargs for key in ['idx', 'bool']): # if changed programmatically chkboxIdx, bool = kwargs['idx'], kwargs['bool'] if shockError(chkboxIdx): return @@ -339,7 +348,8 @@ def shockError(idx): columnName = self.horizontalHeaderItem(column).text() if row != chkboxIdx and columnName == 'incl.': self.shock[row]['include'] = bool - silentSetChecked(self.include_box[row], bool) + silentSetChecked(self.include_box[row], bool) + def keyPressEvent(self, event): key = {'change_shock': {'up': QtCore.Qt.Key_Up, 'down': QtCore.Qt.Key_Down}, diff --git a/src/settings.py b/src/settings.py index ed70d0e..483400e 100644 --- a/src/settings.py +++ b/src/settings.py @@ -3,60 +3,33 @@ # directory for license and copyright information. import numpy as np -import sys, pathlib, shutil, configparser, re, csv +import os, sys, platform, pathlib, shutil, configparser, re, csv from copy import deepcopy from dateutil.parser import parse from scipy import integrate # used to integrate weights numerically - -class user_settings: - def __init__(self, parent): - self.parent = parent # Need to find a better solution than passing parent - self.config = configparser.RawConfigParser() - - def load(self, file_path): - parent = self.parent - self.config.read(file_path) - - parent.path['path_file'] = pathlib.Path(self.config['Directory File']['file']) - parent.path_file_box.setPlainText(str(parent.path['path_file'])) - - parent.shock_choice_box.setValue(1) - # parent.time_offset_box.setValue(float(self.config['Experiment Settings']['time_offset'])) - # parent.time_unc_box.setValue(float(self.config['Experiment Settings']['time_unc'])) - # parent.start_ind_box.setValue(float(self.config['Experiment Settings']['start_ind'])) - # parent.weight_k_box.setValue(float(self.config['Experiment Settings']['weight_k'])) - # parent.weight_shift_box.setValue(float(self.config['Experiment Settings']['weight_shift'])) - # parent.weight_min_box.setValue(float(self.config['Experiment Settings']['weight_min'])*100) - - def save(self, file_path, save_all): - parent = self.parent - if save_all: - self.config['Directory File'] = {'file': str(parent.path['path_file'])} - - # self.config['Experiment Settings'] = {'start_ind': parent.var['start ind'], - # 'time_offset': parent.var['time_offset'], - # 'time_unc': parent.var['time_unc'], - # 'weight_k': parent.var['weight_k'], - # 'weight_shift': parent.var['weight_shift'], - # 'weight_min': parent.var['weight_min']} - - else: - self.config.set('Directory File', 'file', str(parent.path['path_file'])) - - with open(file_path, 'w') as configfile: - self.config.write(configfile) - +from qtpy import QtCore -class path: - def __init__(self, parent): +class Path: + def __init__(self, parent, path): self.parent = parent self.loading_dir_file = False - parent.path = {'main': pathlib.Path(sys.argv[0]).parents[0].resolve()} - parent.path['default_settings.ini'] = parent.path['main']/'default_settings.ini' + parent.path = path parent.path['graphics'] = parent.path['main']/'UI'/'graphics' self.config = configparser.RawConfigParser() - + + # Specify yaml files + parent.path['default_config'] = parent.path['appdata']/'default_config.yaml' + parent.path['Cantera_Mech'] = parent.path['appdata']/'generated_mech.yaml' + for key in ['default_config', 'Cantera_Mech']: + if parent.path[key].exists(): # Check that file is readable and writable + if not os.access(parent.path[key], os.R_OK) or not os.access(parent.path[key], os.W_OK): + os.chmod(parent.path[key], stat.S_IRUSR | stat.S_IWUSR | stat.S_IRGRP) # try to change if not + + # Create file watcher + self.fs_watcher = QtCore.QFileSystemWatcher() + self.fs_watcher.directoryChanged.connect(self.mech) + def mech(self): parent = self.parent @@ -127,9 +100,6 @@ def mech(self): obj.blockSignals(False) if idx >= 0: obj.setCurrentIndex(idx) - - # Specify cantera files - parent.path['Cantera_Mech'] = parent.path['mech_main'] / 'generated_mech.yaml' def shock_paths(self, prefix, ext, max_depth=2): parent = self.parent @@ -209,9 +179,10 @@ def find_nearest(array, value): # Finds the nearest value # Update shock_choice_box and var['shock_choice'] parent.var['shock_choice'] = Shock_Choice - parent.shock_choice_box.blockSignals(True) - parent.shock_choice_box.setValue(Shock_Choice) - parent.shock_choice_box.blockSignals(False) + for box in parent.shock_choice_box.twin: + box.blockSignals(True) + box.setValue(Shock_Choice) + box.blockSignals(False) return idx @@ -326,8 +297,7 @@ def save_dir_file(self, file_path): with open(file_path, 'w') as configfile: self.config.write(configfile) - - + def save_aliases(self, file_path): self.config.set('Species Default Aliases', 'aliases', self._alias_str()) @@ -342,6 +312,12 @@ def _alias_str(self): return '; '.join(species_aliases_str) + def set_watch_dir(self): + if self.fs_watcher.directories(): + self.fs_watcher.removePaths(self.fs_watcher.directories()) + + if self.parent.path['mech_main'].is_dir(): + self.fs_watcher.addPath(str(self.parent.path['mech_main'])) class experiment: def __init__(self, parent): @@ -561,7 +537,7 @@ def initialize_shock(self): def _create_shock(self, num, shock_path): parent = self.parent - shock = {'num': num, 'path': deepcopy(shock_path), 'include': True, + shock = {'num': num, 'path': deepcopy(shock_path), 'include': False, 'series_name': self.name[-1], 'run_SIM': True, # TODO: make run_SIM a trigger to calculate or not # Shock Parameters @@ -693,15 +669,18 @@ def b_eval(x, k, x0): parameters = [shock[key] for key in ['weight_max', 'weight_min', 'weight_shift', 'weight_k']] if np.isnan(np.hstack(parameters)).any(): # if weight parameters aren't set, default to gui self.parent.weight.update() - - shift = np.array(shock['weight_shift'])*self.parent.var['reactor']['t_unit_conv'] - k = np.array(shock['weight_k'])*self.parent.var['reactor']['t_unit_conv'] + + t_conv = self.parent.var['reactor']['t_unit_conv'] + t0 = shock['exp_data'][ 0, 0] + tf = shock['exp_data'][-1, 0] + + shift = np.array(shock['weight_shift'])/100*(tf-t0) + t0 + k = np.array(shock['weight_k'])*t_conv w_min = np.array(shock['weight_min'])/100 w_max = shock['weight_max'][0]/100 - + # weights are based a general logistic function scaled 0-1 - t0 = shock['exp_data'][0,0] - x0 = t0 + shift + x0 = shift b = [[],[]] for i in range(0,2): b[i] = b_eval(time, k[i], x0[i]) @@ -721,7 +700,7 @@ def b_eval(x, k, x0): else: # normalize by the integral and then by the t_unit_conv # TODO: normalizing by the t_unit_conv could cause a problem if the scale changes? - weights_norm = weights.copy()/(integral/self.parent.var['reactor']['t_unit_conv']) + weights_norm = weights.copy()/(integral/t_conv) shock['normalized_weights'] = weights_norm return weights @@ -842,7 +821,7 @@ def rate_bnds(self, shock): if 'Arrhenius' in self.parent.mech_tree.rxn[rxnIdx]['rxnType']: resetVal = mech.gas.forward_rate_constants[rxnIdx] shock['rate_reset_val'].append(resetVal) - rate_bnds = self.parent.mech_tree.rxn[rxnIdx]['uncBox'][0].uncFcn(resetVal) + rate_bnds = mech.rate_bnds[rxnIdx]['limits'](resetVal) shock['rate_bnds'].append(rate_bnds) # reset coeffs to prior values @@ -866,7 +845,7 @@ def load_full_series(self): def change_shock(self): parent = self.parent - parent.user_settings.save(parent.path['default_settings.ini'], save_all = False) + # parent.user_settings.save(save_all = False) self.update_idx() # if current exp path doesn't match the current loaded path @@ -917,17 +896,18 @@ def change_shock(self): self.rate_bnds(shock) # Update set (if exp path matches) - parent.series_viewer.update() + parent.series_viewer.update(self.shock_idx) # update only the current shock # Update signal and raw_signal plots if parent.display_shock['exp_data'].size > 0: - parent.plot.signal.update(update_lim=True) - parent.plot.signal.set_background() # Reset background + parent.plot.signal.update(update_lim=True) + # Background reset causes disappearing data on new shock load + #parent.plot.signal.set_background() # Reset background else: parent.plot.signal.clear_plot() if parent.display_shock['raw_data'].size > 0: parent.plot.raw_sig.update(update_lim=True) - parent.plot.raw_sig.canvas.draw() + #parent.plot.raw_sig.canvas.draw() else: parent.plot.raw_sig.clear_plot() diff --git a/src/shock_fcns.py b/src/shock_fcns.py index 1745ea7..a75300a 100644 --- a/src/shock_fcns.py +++ b/src/shock_fcns.py @@ -42,7 +42,7 @@ # Main ODE solver class ReactorOde(object): - def __init__(self, gas, t_lab_end, rhoI, L, As, A1, area_change): + def __init__(self, gas, t_lab_end, rhoI, L=0.1, As=0.2, A1=0.2, area_change=False): # Parameters of the ODE system and auxiliary data are stored in the # ReactorOde object. self.gas = gas @@ -76,12 +76,17 @@ def __call__(self, t, y): hk = self.gas.partial_molar_enthalpies wdot = self.gas.net_production_rates + if self.delta_dA: + xi = max(z / self.L, 1e-10) + dA_dt = self.delta_dA * v * self.As*self.n/self.L * xi**(self.n-1.0)/(1.0-xi**self.n)**2.0 + else: + dA_dt = 0.0 + beta = v**2 * (1.0/(cp*T) - Wmix / (Ru * T)) - xi = max(z / self.L, 1e-10) ydot = np.zeros(self.N) ydot[0] = v # dz/dt - ydot[1] = self.delta_dA * v * self.As*self.n/self.L * xi**(self.n-1.0)/(1.0-xi**self.n)**2.0 # dA/dt + ydot[1] = dA_dt # dA/dt ydot[2] = 1/(1+beta) * (sum((hk/(cp*T) - Wmix) * wdot) - rho*beta/A * ydot[1]) # drho/dt ydot[3] = -v * (ydot[2]/rho + ydot[1]/A) # dv/dt ydot[4] = -(np.dot(wdot, hk)/rho + v*ydot[3]) / cp # dT/dt @@ -98,7 +103,7 @@ def __call__(self, t, y): # compute the density gradient from the solution def drhodz(self, t, y): - z, A, rho, v, T, tlab = y[:6] + z, A, rho, vel, T, tlab = y[:6] self.gas.set_unnormalized_mass_fractions(y[6:]) self.gas.TD = T, rho cp = self.gas.cp_mass @@ -106,48 +111,119 @@ def drhodz(self, t, y): hk = self.gas.partial_molar_enthalpies wdot = self.gas.net_production_rates - beta = v**2 * (1.0/(cp*T) - Wmix / (Ru * T)) - xi = max(z / self.L, 1e-10) - - dAdt = self.delta_dA * v * self.As*self.n/self.L * xi**(self.n-1.0)/(1.0-xi**self.n)**2.0 # dA/dt + if self.delta_dA: + xi = max(z / self.L, 1e-10) + dAdt = self.delta_dA * vel * self.As*self.n/self.L * xi**(self.n-1.0)/(1.0-xi**self.n)**2.0 # dA/dt + else: + dAdt = 0.0 + + beta = vel**2 * (1.0/(cp*T) - Wmix / (Ru * T)) - return 1/v/(1+beta) * (sum((hk/(cp*T) - Wmix) * wdot) - rho*beta/A * dAdt) + return 1/vel/(1+beta) * (sum((hk/(cp*T) - Wmix) * wdot) - rho*beta/A * dAdt) # compute the contribution of each reaction to the density gradient def drhodz_per_rxn(self, t, y, rxnNum=None): - z, A, rho, v, T, tlab = y[:6] + z, A, rho, vel, T, tlab = y[:6] self.gas.set_unnormalized_mass_fractions(y[6:]) self.gas.TD = T, rho cp = self.gas.cp_mass Wmix = self.gas.mean_molecular_weight - hk = self.gas.partial_molar_enthalpies - wdot = self.gas.net_production_rates - beta = v**2 * (1.0/(cp*T) - Wmix / (Ru * T)) - xi = max(z / self.L, 1e-10) + if not hasattr(self, delta_N): + nu_fwd = self.gas.product_stoich_coeffs() + nu_rev = self.gas.reactant_stoich_coeffs() + self.delta_N = np.sum(nu_fwd, axis=0) - np.sum(nu_rev, axis=0) - dAdt = self.delta_dA * v * self.As*self.n/self.L * xi**(self.n-1.0)/(1.0-xi**self.n)**2.0 # dA/dt + if self.delta_dA: + xi = max(z / self.L, 1e-10) + dAdt = self.delta_dA * vel * self.As*self.n/self.L * xi**(self.n - 1.0)/(1.0 - xi**self.n)**2.0 # dA/dt + else: + dAdt = 0.0 - per_rxn = np.zeros(self.gas.n_reactions) - rj = self.gas.net_rates_of_progress - hj = self.gas.delta_enthalpy - nu_fwd = self.gas.product_stoich_coeffs() - nu_rev = self.gas.reactant_stoich_coeffs() - if rxnNum is None: rxns = range(self.gas.n_reactions) elif isinstance(rxnNum, list): rxns = rxnNum else: rxns = [rxnNum] - - for j in rxns: - delta_Nj = sum(nu_fwd[:,j]) - sum(nu_rev[:,j]) - per_rxn[j] = 1/v/(1+beta) * ( rj[j] * ( hj[j] / (cp*T) - Wmix * delta_Nj) - rho*beta/A * dAdt) - return per_rxn + # per reaction properties + rj = self.gas.net_rates_of_progress[rxns] + hj = self.gas.delta_enthalpy[rxns] + delta_N = self.delta_N[rxns] - + beta = vel**2 * (1.0/(cp*T) - Wmix/(Ru*T)) + + return 1/vel/(1+beta)*(rj*(hj/(cp*T) - Wmix*delta_N) - rho*beta/A*dAdt) + + +def drhodz(states, L=0.1, As=0.2, A1=0.2, area_change=False): + n = 0.5 + + z = states.z + A = states.A + rho = states.density + vel = states.vel + T = states.T + cp = states.cp_mass + Wmix = states.mean_molecular_weight + hk = states.partial_molar_enthalpies + wdot = states.net_production_rates + + beta = vel**2 * (1.0/(cp*T) - Wmix / (Ru * T)) + outer = 1/vel/(1+beta) + + species_term = np.sum((hk/(cp*T)[:,None] - Wmix[:,None]) * wdot, axis=1) + + if area_change: + xi = max(z / L, 1e-10) + dAdt = vel * As*n/L * xi**(n-1.0)/(1.0-xi**n)**2.0 # dA/dt + area_change_term = rho*beta/A*dAdt + else: + area_change_term = 0.0 + + return outer*(species_term - area_change_term) + +# compute the contribution of each reaction to the density gradient +def drhodz_per_rxn(states, L=0.1, As=0.2, A1=0.2, area_change=False, rxnNum=None): + n = 0.5 + + z = states.z + A = states.A + rho = states.density + vel = states.vel + T = states.T + cp = states.cp_mass + Wmix = states.mean_molecular_weight + nu_fwd = states.product_stoich_coeffs() + nu_rev = states.reactant_stoich_coeffs() + delta_N = np.sum(nu_fwd, axis=0) - np.sum(nu_rev, axis=0) + + if rxnNum is None: + rxns = range(states.n_reactions) + elif isinstance(rxnNum, list): + rxns = rxnNum + else: + rxns = [rxnNum] + + # per reaction properties + rj = states.net_rates_of_progress[:,rxns] + hj = states.delta_enthalpy[:,rxns] + + beta = vel**2 * (1.0/(cp*T) - Wmix/(Ru*T)) + outer = 1/vel/(1+beta) + + if area_change: + xi = max(z/L, 1e-10) + dAdt = vel * As*n/L * xi**(n - 1.0)/(1.0 - xi**n)**2.0 # dA/dt + area_change_term = rho*beta/A*dAdt + else: + area_change_term = 0.0 + + species_term = rj*(hj/(cp*T)[:,None] - Wmix[:, None]*delta_N) + + return outer[:,None]*(species_term - area_change_term) + """ Written by Travis Sikes """ @@ -407,5 +483,5 @@ def solve(self, shock_vars, tol = 1E-10): 'T2': zone[2]['T'], 'P2': zone[2]['P'], 'u2': zone[2]['u'], 'P4': self._P4_eqn(), 'T5': zone[5]['T'], 'P5': zone[5]['P']} - + return output \ No newline at end of file diff --git a/src/sim_explorer_widget.py b/src/sim_explorer_widget.py index 94a3754..18c248f 100644 --- a/src/sim_explorer_widget.py +++ b/src/sim_explorer_widget.py @@ -8,6 +8,7 @@ from qtpy import QtWidgets, QtGui, QtCore from copy import deepcopy import re +from timeit import default_timer as timer class SIM_Explorer_Widgets(QtCore.QObject): def __init__(self, parent): @@ -70,50 +71,44 @@ def create_choices(self, axis): def tab_changed(self, idx): # Run simulation is tab changed to Sim Explorer if self.parent.plot_tab_widget.tabText(idx) == 'Sim Explorer': - # update choices - # self.var_dict = self.parent.SIM.reactor_var - - # for axis in ['x', 'y', 'y2']: - # self.create_choices(axis=axis) - - self.parent.run_single() + self.populate_main_parameters() + self.update_plot(SIM=self.parent.SIM) def populate_main_parameters(self, comboBoxes=None): if len(self.parent.SIM.reactor_var) > 0: # if SIM has reactor variables - reactor_vars = deepcopy(self.parent.SIM.reactor_var) - reactor_vars = list(reactor_vars.keys()) + reactor_vars = deepcopy(list(self.parent.SIM.reactor_var.keys())) else: reactor_vars = list(self.var_dict.keys()) - + # create list of comboboxes if comboBoxes is None: comboBoxes = [boxes[0] for boxes in self.widget] else: comboBoxes = [comboBoxes] - for comboBox in comboBoxes: if comboBox.info['axis'] == 'y2': reactor_vars.insert(0, '-') + + choice = comboBox.currentText() - if list(comboBox.info['itemMemory'].keys()) != ['species', 'rxn']: # create memory if doesn't exist - choice = comboBox.currentText() - - comboBox.blockSignals(True) - comboBox.clear() - comboBox.addItems(reactor_vars) - comboBox.blockSignals(False) - comboBox.itemList = reactor_vars - + comboBox.blockSignals(True) + comboBox.clear() + comboBox.addItems(reactor_vars) + comboBox.blockSignals(False) + comboBox.itemList = reactor_vars + + # create memory if doesn't exist + if list(comboBox.info['itemMemory'].keys()) != ['species', 'rxn']: # update item memory for switching variables and keeping selections itemMemory = {var: {'selected': None, 'checked': []} for var in ['species', 'rxn']} comboBox.info['itemMemory'].clear() # preserve original dictionary to keep link between main/sub comboBox.info['itemMemory'].update(itemMemory) - if choice not in reactor_vars: # defaults to temperature if variable not found - choice = 'Temperature' - comboBox.setCurrentText(choice) - comboBox.setCurrentIndex(reactor_vars.index(choice)) + if choice not in reactor_vars: # defaults to temperature if variable not found + choice = 'Temperature' + comboBox.setCurrentText(choice) + comboBox.setCurrentIndex(reactor_vars.index(choice)) # keeps selected options tab_widget_idx = self.parent.plot_tab_widget.currentIndex() @@ -123,6 +118,7 @@ def populate_main_parameters(self, comboBoxes=None): def main_parameter_changed(self, event): if not self.parent.mech_loaded: return # if mech isn't loaded successfully, exit + start = timer() sender = self.sender() subComboBox = sender.info['boxes'][1] self.updating_boxes = True # to prevent multiple plot updates @@ -153,9 +149,8 @@ def main_parameter_changed(self, event): items.extend(rxn_strings) + subComboBox.addItems(items) for n, text in enumerate(items): - subComboBox.addItem(text) - # Check if text in prior settings if ':' in text: # if reaction, strip R# from text text = text.split(':')[1].lstrip() @@ -191,7 +186,7 @@ def comboBoxValidator(text): if ':' in text: # if reaction, strip R# from text text = text.split(':')[1].lstrip() return text - + if self.updating_boxes: return # do not run if updating boxes from main_parameter_changed sender = self.sender() if type(sender) is misc_widget.CheckableSearchComboBox: # if sender is widget, not checkbox @@ -270,7 +265,7 @@ def update_plot(self, SIM=None): if SIM is None: return # if SIM hasn't run, exit def getData(SIM, var): - return eval('SIM.' + var) + return eval(f'SIM.{var}()') label = {'y': [], 'y2': []} label_order = {'y': [], 'y2': []} diff --git a/src/soln2ck.py b/src/soln2ck.py index 28aa65a..5f1e760 100644 --- a/src/soln2ck.py +++ b/src/soln2ck.py @@ -7,7 +7,7 @@ Writes a solution object to a chemkin inp file currently only works for Elementary, Falloff and ThreeBody Reactions -Cantera development version 2.3.0a2 required +Cantera version 2.5 required KE Niemeyer, CJ Sung, and MP Raju. Skeletal mechanism generation for surrogate fuels using directed relation graph with error propagation and sensitivity analysis. Combust. Flame, 157(9):1760--1770, 2010. doi:10.1016/j.combustflflame.2009.12.022 KE Niemeyer and CJ Sung. On the importance of graph search algorithms for DRGEP-based mechanism reduction methods. Combust. Flame, 158(8):1439--1443, 2011. doi:10.1016/j.combustflflame.2010.12.010. @@ -16,17 +16,143 @@ ''' -import os +import os, pathlib, re from textwrap import fill +from collections import Counter import cantera as ct +try: + import ruamel_yaml as yaml +except ImportError: + from ruamel import yaml + # number of calories in 1000 Joules CALORIES_CONSTANT = 4184.0 # Conversion from 1 debye to coulomb-meters DEBEYE_CONVERSION = 3.33564e-30 +def reorder_reaction_equation(solution, reaction): + # Split Reaction Equation + rxn_eqn = reaction.equation + for reaction_direction in ['<=>', '<=', '=>']: + if f' {reaction_direction} ' in rxn_eqn: + break + + regex_str = fr'{reaction_direction}|\+|\(\+M\)\s*(?![^()]*\))' + items_list = re.split(regex_str, rxn_eqn.replace(' ', '')) + items_list = ['(+M)' if not item else item for item in items_list] + for third_body in ['(+M)', 'M', '']: # search rxn for third body + if third_body in items_list: # if reaches '', doesn't exist + if third_body == '(+M)': + third_body = ' (+M)' + elif third_body == 'M': + third_body = ' + M' + break + + # Sort and apply to reaction equation + reaction_txt = [] + reaction_split = {'reactants': reaction.reactants, + 'products': reaction.products} + for n, (reaction_side, species) in enumerate(reaction_split.items()): + species_weights = [] + for key in species.keys(): + index = solution.species_index(key) + species_weights.append(solution.molecular_weights[index]) + + # Append coefficient to species + species_list = [] + for species_text, coef in species.items(): + if coef == 1.0: + species_list.append(species_text) + elif coef.is_integer(): + species_list.append(f'{coef:.0f} {species_text}') + else: + species_list.append(f'{coef:f}'.rstrip("0").rstrip(".") + f' {species_text}') + + species = species_list + + # Reorder species based on molecular weights + species = [x for y, x in sorted(zip(species_weights, species))][::-1] + reaction_txt.append(' + '.join(species) + third_body) + + reaction_txt = f' {reaction_direction} '.join(reaction_txt) + + return reaction_txt + + +def match_reaction(solution, yaml_rxn): + yaml_rxn = {'eqn': yaml_rxn} + + for reaction_direction in [' <=> ', ' <= ', ' => ']: + if reaction_direction in yaml_rxn['eqn']: + break + for third_body in [' (+M)', ' + M', '']: # search eqn for third body + if third_body in yaml_rxn['eqn']: # if reaches '', doesn't exist + break + + yaml_rxn_split = yaml_rxn['eqn'].split(reaction_direction) + for i, side in zip([0, 1], ['reac', 'prod']): + yaml_rxn[side] = {} + species = yaml_rxn_split[i].replace(third_body, '').split(' + ') + yaml_rxn[side].update(Counter(species)) + + for rxn in solution.reactions(): + if (rxn.reactants == yaml_rxn['reac'] and + rxn.products == yaml_rxn['prod'] and + third_body in str(rxn)): + + return str(rxn) # return rxn if match + + return yaml_rxn['eqn'] # returns yaml_str if no match + + +def get_notes(path=None, solution=None): + """Get notes by parsing input mechanism in yaml format + Parameters + ---------- + path : path or str, optional + Path of yaml file used as input in order to parse for notes + solution : + """ + + note = {'header': [], 'species_thermo': {}, 'species': {}, 'reaction': {}} + + if path is None: return note + + with open(path, 'r') as yaml_file: + data = yaml.load(yaml_file, yaml.RoundTripLoader) + + # Header note + if 'description' in data: + note['header'] = data['description'] + else: + note['header'] = '' + + # Species and thermo_species notes + for species in data['species']: + if 'note' in species: + note['species'][species['name']] = species['note'] + else: + note['species'][species['name']] = '' + + if 'note' in species['thermo']: + note['species_thermo'][species['name']] = species['thermo']['note'] + else: + note['species_thermo'][species['name']] = '' + + if 'reactions' in data: + for rxn in data['reactions']: + ct_rxn_eqn = match_reaction(solution, rxn['equation']) + if 'note' in rxn: + note['reaction'][ct_rxn_eqn] = '! ' + rxn['note'].replace('\n', '\n! ') + else: + note['reaction'][ct_rxn_eqn] = '' + + return note + + def eformat(f, precision=7, exp_digits=3): s = f"{f: .{precision}e}" if s == ' inf' or s == '-inf': @@ -35,7 +161,8 @@ def eformat(f, precision=7, exp_digits=3): mantissa, exp = s.split('e') exp_digits += 1 # +1 due to sign return f"{mantissa}E{int(exp):+0{exp_digits}}" - + + def build_arrhenius(rate, reaction_order, reaction_type): """Builds Arrhenius coefficient string based on reaction type. Parameters @@ -126,7 +253,12 @@ def build_falloff(parameters, falloff_function): String of falloff parameters """ if falloff_function == 'Troe': - falloff = [f'{eformat(f)}'for f in parameters] + if parameters[-1] == 0.0: + falloff = [f'{eformat(f)}'for f in parameters[:-1]] + falloff.append(' '*15) + else: + falloff = [f'{eformat(f)}'for f in parameters] + falloff_string = f"TROE / {' '.join(falloff)} /\n" elif falloff_function == 'SRI': falloff = [f'{eformat(f)}'for f in parameters] @@ -137,7 +269,36 @@ def build_falloff(parameters, falloff_function): return falloff_string -def thermo_data_text(species_list, input_type='included'): +def species_data_text(species_list, note): + max_species_len = max([len(s) for s in species_list]) + if note: + max_species_len = max([16, max_species_len]) + species_txt = [] + for species in species_list: + text = f'{species:<{max_species_len}} ! {note[species]}\n' + species_txt.append(text) + + species_txt = ''.join(species_txt) + + else: + species_names = [f"{s:<{max_species_len}}" for s in species_list] + species_names = fill( + ' '.join(species_names), + width=72, # max length is 16, this gives 4 species per line + break_long_words=False, + break_on_hyphens=False + ) + + species_txt = f'{species_names}\n' + + text = ('SPECIES\n' + + species_txt + + 'END\n\n\n') + + return text + + +def thermo_data_text(species_list, note, input_type='included'): """Returns thermodynamic data in Chemkin-format file. Parameters ---------- @@ -163,9 +324,26 @@ def thermo_data_text(species_list, input_type='included'): # first line has species name, space for notes/date, elemental composition, # phase, thermodynamic range temperatures (low, high, middle), and a "1" # total length should be 80 - species_string = ( - f'{species.name:<18}' + - 6*' ' + # date/note field + + # attempt to split note and comment + if len(note[species.name].split('\n', 1)) == 1: + comment = '' + comment_str = '' + note_str = note[species.name] + else: + comment = '!\n' + note_str, comment_str = note[species.name].split('\n', 1) + + if len(f'{species.name} {note_str}') > 24: + comment_str += '\n' + note_str + note_str = '' + + comment_str = comment_str.replace('\n', '\n! ') + comment = f'{comment}! {comment_str}' + + name_and_note = f'{species.name} {note_str}' + species_string = (comment + '\n' + + f'{name_and_note:<24}' + # name and date/note field f'{composition_string:<20}' + 'G' + # only supports gas phase f'{species.thermo.min_temp:10.3f}' + @@ -204,7 +382,7 @@ def thermo_data_text(species_list, input_type='included'): thermo_text.append(species_string) if input_type == 'included': - thermo_text.append('END\n\n') + thermo_text.append('END\n\n\n') else: thermo_text.append('END\n') @@ -217,12 +395,11 @@ def write_transport_data(species_list, filename='generated_transport.dat'): ---------- species_list : list of cantera.Species List of species objects - filename : str, optional + filename : path or str, optional Filename for new Chemkin transport database file """ geometry = {'atom': '0', 'linear': '1', 'nonlinear': '2'} - - with open(filename, 'w') as the_file: + with open(filename, 'w') as trans_file: # write data for each species in the Solution object for species in species_list: @@ -244,10 +421,10 @@ def write_transport_data(species_list, filename='generated_transport.dat'): '\n' ) - the_file.write(species_string) + trans_file.write(species_string) -def write(solution, output_filename='', path='', +def write(solution, output_path='', input_yaml='', skip_thermo=False, same_file_thermo=True, skip_transport=False): """Writes Cantera solution object to Chemkin-format file. @@ -255,10 +432,10 @@ def write(solution, output_filename='', path='', ---------- solution : cantera.Solution Model to be written - output_filename : str, optional - Name of file to be written; if not provided, use ``solution.name`` - path : str, optional - Path for writing file. + output_path : path or str, optional + Path of file to be written; if not provided, use cd / 'solution.name' + input_yaml : path or str, optional + Path of yaml file used as input in order to parse for notes skip_thermo : bool, optional Flag to skip writing thermo data same_file_thermo : bool, optional @@ -275,53 +452,71 @@ def write(solution, output_filename='', path='', >>> soln2ck.write(gas) reduced_gri30.ck """ - if output_filename: - output_filename = os.path.join(path, output_filename) + if output_path: + if not isinstance(output_path, pathlib.PurePath): + output_path = pathlib.Path(output_path) else: - output_filename = os.path.join(path, f'{solution.name}.ck') + main_path = pathlib.Path.cwd() + output_path = main_path / f'{solution.name}.ck' - if os.path.isfile(output_filename): - os.remove(output_filename) + if output_path.is_file(): + output_path.unlink() + + main_path = output_path.parents[0] + basename = output_path.stem + output_files = [output_path] - with open(output_filename, 'w') as the_file: - + if input_yaml: + if not isinstance(input_yaml, pathlib.PurePath): + input_yaml = pathlib.Path(input_yaml) + + note = get_notes(input_yaml, solution) + else: + note = get_notes() + + with open(output_path, 'w') as mech_file: # Write title block to file - the_file.write('!Chemkin file converted from Cantera solution object\n\n') + if note['header']: + note["header"] = note['header'].replace('\n', '\n! ') + mech_file.write(f'! {note["header"]}\n! \n') + mech_file.write('! Chemkin file converted from Cantera solution object\n! \n\n') # write species and element lists to file element_names = ' '.join(solution.element_names) - the_file.write( + mech_file.write( 'ELEMENTS\n' + f'{element_names}\n' + - 'END\n\n' - ) - - max_species_len = max([len(s) for s in solution.species_names]) - species_names = [f"{s:<{max_species_len}}" for s in solution.species_names] - species_names = fill( - ' '.join(species_names), - width=72, # max length is 16, this gives 4 species per line - break_long_words=False, - break_on_hyphens=False - ) - the_file.write( - 'SPECIES\n' + - f'{species_names}\n' - 'END\n\n' + 'END\n\n\n' ) + mech_file.write(species_data_text(solution.species_names, note['species'])) + # Write thermo to file if not skip_thermo and same_file_thermo: - the_file.write(thermo_data_text(solution.species(), input_type='included')) + mech_file.write(thermo_data_text(solution.species(), note['species_thermo'], + input_type='included')) # Write reactions to file max_rxn_width = 3 + max([len(rxn.equation) for rxn in solution.reactions()] + [48]) - the_file.write('REACTIONS\n') + mech_file.write('REACTIONS CAL/MOLE MOLES\n') # Write data for each reaction in the Solution Object - for reaction in solution.reactions(): - - reaction_string = f'{reaction.equation:<{max_rxn_width}}' + for n, reaction in enumerate(solution.reactions()): + reaction_equation = str(reaction) + + reaction_string = '' + if reaction_equation in note['reaction']: + rxn_note = note['reaction'][reaction_equation] + rxn_note = rxn_note.rsplit('\n! ', 1) + if len(rxn_note) > 1: + reaction_string = f'{rxn_note[0]}\n' + after_eqn_text = rxn_note[-1].strip() + rxn_note[-1] = f'! {after_eqn_text}' + else: + rxn_note = [''] + + reaction_equation = reorder_reaction_equation(solution, reaction) + reaction_string += f'{reaction_equation:<{max_rxn_width}}' # The Arrhenius parameters that follow the equation string on the main line # depend on the type of reaction. @@ -362,13 +557,13 @@ def write(solution, output_filename='', path='', else: raise NotImplementedError(f'Unsupported reaction type: {type(reaction)}') - reaction_string += arrhenius + '\n' + reaction_string += f'{arrhenius} {rxn_note[-1]}\n' # now write any auxiliary information for the reaction if type(reaction) == ct.FalloffReaction: # for falloff reaction, need to write low-pressure limit Arrhenius expression arrhenius = build_falloff_arrhenius( - reaction.high_rate, + reaction.low_rate, sum(reaction.reactants.values()), ct.FalloffReaction, 'low' @@ -435,23 +630,23 @@ def write(solution, output_filename='', path='', if reaction.duplicate: reaction_string += ' DUPLICATE\n' - the_file.write(reaction_string) - - the_file.write('END') + mech_file.write(reaction_string) - basename = os.path.splitext(output_filename)[0] - outputs = [output_filename] + mech_file.write('END') # write thermo data if not skip_thermo and not same_file_thermo: - filename = basename + '.therm' - with open(filename, 'w') as the_file: - the_file.write(thermo_data_text(solution.species(), input_type='file')) - outputs.append(basename + '.therm') + therm_path = main_path / f'{basename}.therm' + with open(therm_path, 'w') as thermo_file: + thermo_file.write(thermo_data_text(solution.species(), input_type='file')) + output_files.append(therm_path) # TODO: more careful check for presence of transport data? if not skip_transport and all(sp.transport for sp in solution.species()): - write_transport_data(solution.species(), basename + '_transport.dat') - outputs.append(basename + '_transport.dat') + trans_path = main_path / f'{basename}_tranport.dat' + write_transport_data(solution.species(), trans_path) + output_files.append(trans_path) + + return output_files + - return outputs

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