From 54a083d69c1c229b6fa4b27cce7d88626f068cca Mon Sep 17 00:00:00 2001 From: KEHANG Date: Wed, 21 Dec 2016 17:48:44 -0500 Subject: [PATCH 01/15] update version number to 2.1.0 --- meta.yaml | 2 +- setup.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/meta.yaml b/meta.yaml index 47c354c0a8..d1700265cc 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,7 +1,7 @@ # For conda build package: name: rmgdatabase - version: "1.1.0" + version: "2.1.0" source: path: . diff --git a/setup.py b/setup.py index 7f2eaea70e..03d18e827c 100644 --- a/setup.py +++ b/setup.py @@ -44,7 +44,7 @@ # Initiate the build and/or installation setup(name='RMG-database', - version='1.0.2', + version='2.1.0', description='Reaction Mechanism Generator Database', author='William H. Green and the RMG Team', author_email='rmg_dev@mit.edu', From 5c3f73c6505677e876ea95366b0de6bac8ab8a98 Mon Sep 17 00:00:00 2001 From: KEHANG Date: Wed, 8 Mar 2017 14:44:50 -0500 Subject: [PATCH 02/15] RMG-database v2.1.0 release From 31cd7b6a5659b706ffa48d70d7b12654088d0998 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 20 Mar 2017 21:45:35 -0400 Subject: [PATCH 03/15] Improve excited species handeling in FFCM1(-) - C radical was changed from multiplicity 5 to 3, and is now explicitly called C(T) - Both forms of the CH radical are now included, CH(D) and CH(Q), along with thermo data - CH2 radicals are now explicitly called either CH2(S) or CH2(T). [previously was CH2 and CH2(S)] - Reactions involving the excited CH state, CH(T), were added - All reactions are now reversible - The excited state of OH radicals was not added yet (commented-out) --- .../libraries/FFCM1(-)/dictionary.txt | 15 +- .../kinetics/libraries/FFCM1(-)/reactions.py | 241 +++++++++++------- input/thermo/libraries/FFCM1(-).py | 46 +++- 3 files changed, 197 insertions(+), 105 deletions(-) diff --git a/input/kinetics/libraries/FFCM1(-)/dictionary.txt b/input/kinetics/libraries/FFCM1(-)/dictionary.txt index ac43f26100..46bf691df2 100644 --- a/input/kinetics/libraries/FFCM1(-)/dictionary.txt +++ b/input/kinetics/libraries/FFCM1(-)/dictionary.txt @@ -56,16 +56,21 @@ CO2 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} -C -multiplicity 5 -1 C u4 p0 c0 +C(T) +multiplicity 3 +1 C u2 p1 c0 + +CH(D) +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} -CH +CH(Q) multiplicity 4 1 C u3 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} -CH2 +CH2(T) multiplicity 3 1 C u2 p0 c0 {2,S} {3,S} 2 H u0 p0 c0 {1,S} diff --git a/input/kinetics/libraries/FFCM1(-)/reactions.py b/input/kinetics/libraries/FFCM1(-)/reactions.py index 639f8b34de..5dd91fecfc 100644 --- a/input/kinetics/libraries/FFCM1(-)/reactions.py +++ b/input/kinetics/libraries/FFCM1(-)/reactions.py @@ -15,22 +15,10 @@ http://nanoenergy.stanford.edu/ffcm1, 2016. Reactions that were not included: -CH+O2<=>CO+OH* 1.800E+11 0.000 0.00 -C2H+O<=>CO+CH* 2.500E+12 0.000 0.00 -C2H+O2<=>CO2+CH* 3.200E+11 0.000 1600.00 -H+O+M=>OH*+M 5.450E+12 0.000 0.00 -2OH+H=>OH*+H2O 1.450E+15 0.000 0.00 -CH*=>CH 1.850E+06 0.000 0.00 -CH*+N2<=>CH+N2 3.030E+02 3.400 -381.00 -CH*+O2<=>CH+O2 2.400E+06 2.140 -1720.00 -CH*+H2O<=>CH+H2O 5.300E+13 0.000 0.00 -CH*+H2<=>CH+H2 1.470E+14 0.000 1361.00 -CH*+CO2<=>CH+CO2 2.410E-01 4.300 -1694.00 -CH*+CO<=>CH+CO 2.440E+12 0.500 0.00 -CH*+CH4<=>CH+CH4 1.730E+13 0.000 167.00 -CH*+AR<=>CH+AR 1.250E+10 0.500 0.00 -CH*+HE<=>CH+HE 1.950E+09 0.500 0.00 -OH*=>OH 1.450E+06 0.000 0.00 +CH(D)+O2<=>CO+OH* 1.800E+11 0.000 0.00 +H+O+M<=>OH*+M 5.450E+12 0.000 0.00 +2OH+H<=>OH*+H2O 1.450E+15 0.000 0.00 +OH*<=>OH 1.450E+06 0.000 0.00 OH*+N2<=>OH+N2 1.080E+11 0.500 -1238.00 OH*+O2<=>OH+O2 2.100E+12 0.500 -482.00 OH*+H2O<=>OH+H2O 5.920E+12 0.500 -861.00 @@ -38,8 +26,8 @@ OH*+CO2<=>OH+CO2 2.750E+12 0.500 -968.00 OH*+CO<=>OH+CO 3.230E+12 0.500 -787.00 OH*+CH4<=>OH+CH4 3.360E+12 0.500 -635.00 -OH*+AR<=>OH+AR 1.250E+10 0.500 0.00 -OH*+HE<=>OH+HE 1.950E+09 0.500 0.00 +OH*+Ar<=>OH+Ar 1.250E+10 0.500 0.00 +OH*+He<=>OH+He 1.950E+09 0.500 0.00 """ entry( @@ -474,42 +462,42 @@ entry( index = 36, - label = "C + OH <=> H + CO", + label = "C(T) + OH <=> H + CO", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 37, - label = "C + O2 <=> O + CO", + label = "C(T) + O2 <=> O + CO", degeneracy = 1, kinetics = Arrhenius(A=(6.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(636, 'cal/mol'), T0=(1, 'K')), ) entry( index = 38, - label = "CH + H <=> C + H2", + label = "CH(D) + H <=> C(T) + H2", degeneracy = 1, kinetics = Arrhenius(A=(1.089e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 39, - label = "CH + O <=> H + CO", + label = "CH(D) + O <=> H + CO", degeneracy = 1, kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 40, - label = "CH + OH <=> H + HCO", + label = "CH(D) + OH <=> H + HCO", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 41, - label = "CH + H2 <=> H + CH2", + label = "CH(D) + H2 <=> H + CH2(T)", degeneracy = 1, kinetics = Arrhenius( A = (1.612e+14, 'cm^3/(mol*s)'), @@ -521,7 +509,7 @@ entry( index = 42, - label = "CH + H2 <=> CH3", + label = "CH(D) + H2 <=> CH3", degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.13e+13, 'cm^3/(mol*s)'), n=0.15, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -541,14 +529,14 @@ entry( index = 43, - label = "CH + H2O <=> H + CH2O", + label = "CH(D) + H2O <=> H + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(3.43e+12, 'cm^3/(mol*s)'), n=0, Ea=(-884, 'cal/mol'), T0=(1, 'K')), ) entry( index = 44, - label = "CH + O2 <=> O + HCO", + label = "CH(D) + O2 <=> O + HCO", degeneracy = 1, kinetics = Arrhenius( A = (1.84e+08, 'cm^3/(mol*s)'), @@ -560,7 +548,7 @@ entry( index = 45, - label = "CH + O2 <=> CO2 + H", + label = "CH(D) + O2 <=> CO2 + H", degeneracy = 1, kinetics = Arrhenius( A = (2.781e+08, 'cm^3/(mol*s)'), @@ -572,7 +560,7 @@ entry( index = 46, - label = "CH + O2 <=> CO + OH", + label = "CH(D) + O2 <=> CO + OH", degeneracy = 1, kinetics = Arrhenius( A = (1.84e+08, 'cm^3/(mol*s)'), @@ -584,9 +572,8 @@ entry( index = 47, - label = "CH + O2 => O + H + CO", + label = "CH(D) + O2 <=> O + H + CO", degeneracy = 1, - reversible = False, kinetics = Arrhenius( A = (2.789e+08, 'cm^3/(mol*s)'), n = 1.43, @@ -597,7 +584,7 @@ entry( index = 48, - label = "CH + CO <=> HCCO", + label = "CH(D) + CO <=> HCCO", degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.02e+15, 'cm^3/(mol*s)'), n=-0.4, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -617,7 +604,7 @@ entry( index = 49, - label = "CH + CO2 <=> HCO + CO", + label = "CH(D) + CO2 <=> HCO + CO", degeneracy = 1, kinetics = Arrhenius( A = (6.38e+07, 'cm^3/(mol*s)'), @@ -629,7 +616,7 @@ entry( index = 50, - label = "CH2 + H <=> CH3", + label = "CH2(T) + H <=> CH3", degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.13e+13, 'cm^3/(mol*s)'), n=0.32, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -649,15 +636,14 @@ entry( index = 51, - label = "CH2 + O => H + H + CO", + label = "CH2(T) + O <=> H + H + CO", degeneracy = 1, - reversible = False, kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 52, - label = "CH2 + OH <=> H + CH2O", + label = "CH2(T) + OH <=> H + CH2O", degeneracy = 1, kinetics = Arrhenius( A = (2.899e+13, 'cm^3/(mol*s)'), @@ -669,7 +655,7 @@ entry( index = 53, - label = "CH2 + OH <=> CH + H2O", + label = "CH2(T) + OH <=> CH(D) + H2O", degeneracy = 1, kinetics = Arrhenius( A = (863000, 'cm^3/(mol*s)'), @@ -681,14 +667,14 @@ entry( index = 54, - label = "CH2 + HO2 <=> OH + CH2O", + label = "CH2(T) + HO2 <=> OH + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 55, - label = "CH2 + H2 <=> H + CH3", + label = "CH2(T) + H2 <=> H + CH3", degeneracy = 1, kinetics = Arrhenius( A = (1.265e+06, 'cm^3/(mol*s)'), @@ -700,9 +686,8 @@ entry( index = 56, - label = "CH2 + O2 => OH + H + CO", + label = "CH2(T) + O2 <=> OH + H + CO", degeneracy = 1, - reversible = False, kinetics = Arrhenius( A = (2.643e+12, 'cm^3/(mol*s)'), n = 0, @@ -713,9 +698,8 @@ entry( index = 57, - label = "CH2 + O2 => H + H + CO2", + label = "CH2(T) + O2 <=> H + H + CO2", degeneracy = 1, - reversible = False, kinetics = Arrhenius( A = (1.844e+12, 'cm^3/(mol*s)'), n = 0, @@ -726,14 +710,14 @@ entry( index = 58, - label = "CH2 + O2 <=> O + CH2O", + label = "CH2(T) + O2 <=> O + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), ) entry( index = 59, - label = "CH2 + O2 <=> H2 + CO2", + label = "CH2(T) + O2 <=> H2 + CO2", degeneracy = 1, kinetics = Arrhenius( A = (1.836e+12, 'cm^3/(mol*s)'), @@ -745,73 +729,71 @@ entry( index = 60, - label = "CH2 + O2 <=> H2O + CO", + label = "CH2(T) + O2 <=> H2O + CO", degeneracy = 1, kinetics = Arrhenius(A=(5.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), ) entry( index = 61, - label = "CH2 + C <=> H + C2H", + label = "CH2(T) + C(T) <=> H + C2H", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 62, - label = "CH2 + CH <=> H + C2H2", + label = "CH2(T) + CH(D) <=> H + C2H2", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 63, - label = "CH2 + CH2 => H + H + C2H2", + label = "CH2(T) + CH2(T) <=> H + H + C2H2", degeneracy = 1, - reversible = False, kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(10989, 'cal/mol'), T0=(1, 'K')), ) entry( index = 64, - label = "CH2 + CH2 <=> H2 + H2CC", + label = "CH2(T) + CH2(T) <=> H2 + H2CC", degeneracy = 1, kinetics = Arrhenius(A=(1.6e+15, 'cm^3/(mol*s)'), n=0, Ea=(11944, 'cal/mol'), T0=(1, 'K')), ) entry( index = 65, - label = "CH2(S) + N2 <=> CH2 + N2", + label = "CH2(S) + N2 <=> CH2(T) + N2", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(471, 'cal/mol'), T0=(1, 'K')), ) entry( index = 66, - label = "CH2(S) + Ar <=> CH2 + Ar", + label = "CH2(S) + Ar <=> CH2(T) + Ar", degeneracy = 1, kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(600, 'cal/mol'), T0=(1, 'K')), ) entry( index = 67, - label = "CH2(S) + He <=> CH2 + He", + label = "CH2(S) + He <=> CH2(T) + He", degeneracy = 1, kinetics = Arrhenius(A=(6.62e+12, 'cm^3/(mol*s)'), n=0, Ea=(755, 'cal/mol'), T0=(1, 'K')), ) entry( index = 68, - label = "CH2(S) + H <=> CH + H2", + label = "CH2(S) + H <=> CH(D) + H2", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 69, - label = "CH2(S) + O => H + H + CO", + label = "CH2(S) + O <=> H + H + CO", degeneracy = 1, - reversible = False, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -831,7 +813,7 @@ entry( index = 72, - label = "CH2(S) + O2 <=> CH2 + O2", + label = "CH2(S) + O2 <=> CH2(T) + O2", degeneracy = 1, kinetics = Arrhenius(A=(3.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -863,7 +845,7 @@ entry( index = 74, - label = "CH2(S) + H2O <=> CH2 + H2O", + label = "CH2(S) + H2O <=> CH2(T) + H2O", degeneracy = 1, kinetics = Arrhenius(A=(1.51e+13, 'cm^3/(mol*s)'), n=0, Ea=(-431, 'cal/mol'), T0=(1, 'K')), ) @@ -894,14 +876,14 @@ entry( index = 77, - label = "CH2(S) + CO <=> CH2 + CO", + label = "CH2(S) + CO <=> CH2(T) + CO", degeneracy = 1, kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 78, - label = "CH2(S) + CO2 <=> CH2 + CO2", + label = "CH2(S) + CO2 <=> CH2(T) + CO2", degeneracy = 1, kinetics = Arrhenius(A=(1.33e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -1015,14 +997,14 @@ entry( index = 87, - label = "CH2O + CH <=> H + CH2CO", + label = "CH2O + CH(D) <=> H + CH2CO", degeneracy = 1, kinetics = Arrhenius(A=(9.64e+13, 'cm^3/(mol*s)'), n=0, Ea=(-517, 'cal/mol'), T0=(1, 'K')), ) entry( index = 88, - label = "CH2O + CH2 <=> CH3 + HCO", + label = "CH2O + CH2(T) <=> CH3 + HCO", degeneracy = 1, kinetics = Arrhenius(A=(0.074, 'cm^3/(mol*s)'), n=4.21, Ea=(1120, 'cal/mol'), T0=(1, 'K')), ) @@ -1077,9 +1059,8 @@ entry( index = 94, - label = "CH3 + O => H + H2 + CO", + label = "CH3 + O <=> H + H2 + CO", degeneracy = 1, - reversible = False, kinetics = Arrhenius(A=(2.384e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -1110,7 +1091,7 @@ entry( index = 96, - label = "CH3 + OH <=> CH2 + H2O", + label = "CH3 + OH <=> CH2(T) + H2O", degeneracy = 1, kinetics = Arrhenius(A=(44640, 'cm^3/(mol*s)'), n=2.57, Ea=(3998, 'cal/mol'), T0=(1, 'K')), ) @@ -1184,21 +1165,21 @@ entry( index = 103, - label = "CH3 + C <=> H + C2H2", + label = "CH3 + C(T) <=> H + C2H2", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 104, - label = "CH3 + CH <=> H + C2H3", + label = "CH3 + CH(D) <=> H + C2H3", degeneracy = 1, kinetics = Arrhenius(A=(3.062e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 105, - label = "CH3 + CH2 <=> H + C2H4", + label = "CH3 + CH2(T) <=> H + C2H4", degeneracy = 1, kinetics = Arrhenius(A=(9.824e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -1523,14 +1504,14 @@ entry( index = 135, - label = "CH4 + CH <=> H + C2H4", + label = "CH4 + CH(D) <=> H + C2H4", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-397, 'cal/mol'), T0=(1, 'K')), ) entry( index = 136, - label = "CH4 + CH2 <=> CH3 + CH3", + label = "CH4 + CH2(T) <=> CH3 + CH3", degeneracy = 1, kinetics = Arrhenius( A = (2.483e+06, 'cm^3/(mol*s)'), @@ -1654,7 +1635,7 @@ entry( index = 148, - label = "CH3OH + CH <=> CH3 + CH2O", + label = "CH3OH + CH(D) <=> CH3 + CH2O", degeneracy = 1, kinetics = Arrhenius( A = (9.04e+18, 'cm^3/(mol*s)'), @@ -1666,14 +1647,14 @@ entry( index = 149, - label = "CH3OH + CH2 <=> CH3 + CH2OH", + label = "CH3OH + CH2(T) <=> CH3 + CH2OH", degeneracy = 1, kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.2, Ea=(7175, 'cal/mol'), T0=(1, 'K')), ) entry( index = 150, - label = "CH3OH + CH2 <=> CH3 + CH3O", + label = "CH3OH + CH2(T) <=> CH3 + CH3O", degeneracy = 1, kinetics = Arrhenius(A=(14.5, 'cm^3/(mol*s)'), n=3.1, Ea=(6940, 'cal/mol'), T0=(1, 'K')), ) @@ -1756,7 +1737,7 @@ entry( index = 160, - label = "C2H + O <=> CH + CO", + label = "C2H + O <=> CH(D) + CO", degeneracy = 1, kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -1813,7 +1794,7 @@ entry( index = 166, - label = "HCCO + O <=> CH + CO2", + label = "HCCO + O <=> CH(D) + CO2", degeneracy = 1, kinetics = Arrhenius(A=(2.95e+13, 'cm^3/(mol*s)'), n=0, Ea=(1113, 'cal/mol'), T0=(1, 'K')), ) @@ -1827,14 +1808,14 @@ entry( index = 168, - label = "HCCO + CH <=> CO + C2H2", + label = "HCCO + CH(D) <=> CO + C2H2", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 169, - label = "HCCO + CH2 <=> C2H3 + CO", + label = "HCCO + CH2(T) <=> C2H3 + CO", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -1901,7 +1882,7 @@ entry( index = 174, - label = "C2H2 + O <=> CO + CH2", + label = "C2H2 + O <=> CO + CH2(T)", degeneracy = 1, kinetics = Arrhenius( A = (2.304e+08, 'cm^3/(mol*s)'), @@ -1970,7 +1951,7 @@ entry( index = 181, - label = "CH2 + CO <=> CH2CO", + label = "CH2(T) + CO <=> CH2CO", degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius( @@ -2026,7 +2007,7 @@ entry( index = 185, - label = "CH2CO + O <=> CH2 + CO2", + label = "CH2CO + O <=> CH2(T) + CO2", degeneracy = 1, kinetics = Arrhenius(A=(1.08e+12, 'cm^3/(mol*s)'), n=0, Ea=(1351, 'cal/mol'), T0=(1, 'K')), ) @@ -2073,7 +2054,7 @@ entry( index = 191, - label = "CH2CO + CH <=> C2H3 + CO", + label = "CH2CO + CH(D) <=> C2H3 + CO", degeneracy = 1, kinetics = Arrhenius(A=(1.45e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -2241,9 +2222,8 @@ entry( index = 208, - label = "CH2CHO + O => H + CH2 + CO2", + label = "CH2CHO + O <=> H + CH2(T) + CO2", degeneracy = 1, - reversible = False, kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -2263,9 +2243,8 @@ entry( index = 211, - label = "CH2CHO + O2 => OH + CO + CH2O", + label = "CH2CHO + O2 <=> OH + CO + CH2O", degeneracy = 1, - reversible = False, kinetics = Arrhenius(A=(2.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -2567,7 +2546,7 @@ entry( index = 237, - label = "C2H4 + O <=> CH2 + CH2O", + label = "C2H4 + O <=> CH2(T) + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.62, Ea=(459, 'cal/mol'), T0=(1, 'K')), ) @@ -2741,7 +2720,7 @@ entry( index = 255, - label = "C2H6 + CH <=> CH3 + C2H4", + label = "C2H6 + CH(D) <=> CH3 + C2H4", degeneracy = 1, kinetics = Arrhenius( A = (1.077e+14, 'cm^3/(mol*s)'), @@ -2789,3 +2768,87 @@ ), ) +entry( + index = 260, + label = "C2H + O <=> CO + CH(Q)", + degeneracy = 1, + kinetics = Arrhenius(A=(2.50E+12, 'cm^3/(mol*s)'), n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 261, + label = "C2H + O2 <=> CO2 + CH(Q)", + degeneracy = 1, + kinetics = Arrhenius(A=(3.20E+11, 'cm^3/(mol*s)'), n = 0, Ea = (1600, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 262, + label = "CH(Q) <=> CH(D)", + degeneracy = 1, + kinetics = Arrhenius(A=(1.85E+06, 'cm^3/(mol*s)'), n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 263, + label = "CH(Q) + N2 <=> CH(D) + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.03E+02, 'cm^3/(mol*s)'), n = 3.40, Ea = (-381, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 264, + label = "CH(Q) + O2 <=> CH(D) + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.40E+06, 'cm^3/(mol*s)'), n = 2.14, Ea = (-1720, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 265, + label = "CH(Q) + H2O <=> CH(D) + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.30E+13, 'cm^3/(mol*s)'), n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 266, + label = "CH(Q) + H2 <=> CH(D) + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.47E+14, 'cm^3/(mol*s)'), n = 0, Ea = (1361, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 267, + label = "CH(Q) + CO2 <=> CH(D) + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41E-01, 'cm^3/(mol*s)'), n = 4.30, Ea = (-1694, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 268, + label = "CH(Q) + CO <=> CH(D) + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.44E+12, 'cm^3/(mol*s)'), n = 0.50, Ea = (0, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 269, + label = "CH(Q) + CH4 <=> CH(D) + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.73E+13, 'cm^3/(mol*s)'), n = 0, Ea = (167, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 270, + label = "CH(Q) + Ar <=> CH(D) + Ar", + degeneracy = 1, + kinetics = Arrhenius(A=(1.25E+10, 'cm^3/(mol*s)'), n = 0.50, Ea = (0, 'cal/mol'), T0 = (1, 'K')), +) + +entry( + index = 271, + label = "CH(Q) + He <=> CH(D) + He", + degeneracy = 1, + kinetics = Arrhenius(A=(1.95E+09, 'cm^3/(mol*s)'), n = 0.50, Ea = (0, 'cal/mol'), T0 = (1, 'K')), +) + diff --git a/input/thermo/libraries/FFCM1(-).py b/input/thermo/libraries/FFCM1(-).py index 231e25aa2e..ae58f6cc14 100644 --- a/input/thermo/libraries/FFCM1(-).py +++ b/input/thermo/libraries/FFCM1(-).py @@ -19,10 +19,7 @@ 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2! OH A 2Sigma+ (excited) 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3! CAS: 3352-57-6 (?) 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4! Uncertainty unknown => -1.0 -CH* EG4/09C 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2! CH A2Delta excited state only - 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3! CAS: 3315-37-5 - 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4! Uncertainty unknown => -1.0 + CH2* IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2! Methylene radical excited 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3! CAS 2465-56-7 @@ -429,11 +426,11 @@ entry( index = 14, - label = "C", + label = "C(T)", molecule = """ -multiplicity 5 -1 C u4 p0 c0 +multiplicity 3 +1 C u2 p1 c0 """, thermo = NASA( polynomials = [ @@ -455,11 +452,11 @@ entry( index = 15, - label = "CH", + label = "CH(D)", molecule = """ -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} """, thermo = NASA( @@ -480,9 +477,36 @@ """, ) +entry( + index = 37, + label = "CH(Q)", + molecule = +""" +multiplicity 4 +1 C u3 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.4725,0.000426444,-1.95182e-06,3.51755e-09,-1.60436e-12,104335,1.448], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.78221,0.00147247,-4.63436e-07,7.32736e-11,-4.19705e-15,104547,5.17421], Tmin=(1000,'K'), Tmax=(6000,'K')) + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU3/03""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +CH A2Delta excited state only +CAS 3315-37-5 +Uncertainty unknown => -1.0 +""", +) + entry( index = 16, - label = "CH2", + label = "CH2(T)", molecule = """ multiplicity 3 From 7b58f17eded061c1a5b77c1ccecd032d95e63cdd Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 24 Feb 2017 20:42:48 -0500 Subject: [PATCH 04/15] Added the BrukeH2O2 libraries Two kinetic libraries: one for N2 as main bath gas, the other for Ar or He as the main bath gas And a thermo library Source: DOI: 10.1002/kin.20603 --- .../libraries/BurkeH2O2inArHe/dictionary.txt | 45 +++ .../libraries/BurkeH2O2inArHe/reactions.py | 279 +++++++++++++++ .../libraries/BurkeH2O2inN2/dictionary.txt | 45 +++ .../libraries/BurkeH2O2inN2/reactions.py | 279 +++++++++++++++ input/thermo/libraries/BurkeH2O2.py | 331 ++++++++++++++++++ 5 files changed, 979 insertions(+) create mode 100644 input/kinetics/libraries/BurkeH2O2inArHe/dictionary.txt create mode 100644 input/kinetics/libraries/BurkeH2O2inArHe/reactions.py create mode 100644 input/kinetics/libraries/BurkeH2O2inN2/dictionary.txt create mode 100644 input/kinetics/libraries/BurkeH2O2inN2/reactions.py create mode 100644 input/thermo/libraries/BurkeH2O2.py diff --git a/input/kinetics/libraries/BurkeH2O2inArHe/dictionary.txt b/input/kinetics/libraries/BurkeH2O2inArHe/dictionary.txt new file mode 100644 index 0000000000..f372e147c1 --- /dev/null +++ b/input/kinetics/libraries/BurkeH2O2inArHe/dictionary.txt @@ -0,0 +1,45 @@ +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +O +multiplicity 3 +1 O u2 p2 c0 + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +Ar +1 Ar u0 p4 c0 + +HO2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +He +1 He u0 p1 c0 + diff --git a/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py b/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py new file mode 100644 index 0000000000..c32016bf1b --- /dev/null +++ b/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py @@ -0,0 +1,279 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "BurkeH2O2inArHe" +shortDesc = u"Library for H2 combustion by Burke et al." +longDesc = u""" +Comprehensive H2/O2 kinetic model for high-pressure combustion +M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein +International Journal of Chemical Kinetics +Volume 44, Issue 7, pages 444–474, July 2012 +DOI: 10.1002/kin.20603 + +In this version of the library, the reaction H+O2(+M)=HO2(+M) +takes the form reccomended by the authors for the case of +Ar or He as the main bath gas. +""" +entry( + index = 1, + label = "H + O2 <=> O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Hong et al., Proc. Comb. Inst. 33:309-316 (2011)""", +) + +entry( + index = 2, + label = "O + H2 <=> H + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.818e+12, 'cm^3/(mol*s)'), n=0, Ea=(7948, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.792e+14, 'cm^3/(mol*s)'), n=0, Ea=(19170, 'cal/mol'), T0 = (1, 'K')), + ], + ), + shortDesc = u"""Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992)""", +) + +entry( + index = 3, + label = "H2 + OH <=> H2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.16e+08, 'cm^3/(mol*s)'), n=1.51, Ea=(3430, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)""", +) + +entry( + index = 4, + label = "OH + OH <=> O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(33400, 'cm^3/(mol*s)'), n=2.42, Ea=(-1930, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992)""", +) + +entry( + index = 5, + label = "H2 <=> H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.577e+19, 'cm^3/(mol*s)'), n=-1.40, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), + efficiencies = {'[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0, '[He]': 0}, + ), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 6, + label = "H2 + Ar <=> H + H + Ar", + degeneracy = 1, + kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 7, + label = "H2 + He <=> H + H + He", + degeneracy = 1, + kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 8, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(6.165e+15, 'cm^6/(mol^2*s)'), n=-0.50, Ea = (0, 'cal/mol'),T0 = (1, 'K')), + efficiencies = {'[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0, '[He]': 0}, + ), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 9, + label = "O + O + Ar <=> O2 + Ar", + degeneracy = 1, + kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 10, + label = "O + O + He <=> O2 + He", + degeneracy = 1, + kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 11, + label = "O + H <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75}, + ), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 12, + label = "H2O <=> H + OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(6.064e+27, 'cm^3/(mol*s)'), n=-3.322, Ea=(120790, 'cal/mol'), T0 = (1, 'K')), + efficiencies = {'[H][H]': 3, 'O': 0, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[O][O]': 1.5, '[He]': 1.1, 'N#N': 2}, + ), + shortDesc = u"""Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)""", + longDesc = +u""" +Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) +Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106 (2002) +Efficiencies for CO and CO2 taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) +""", +) + +entry( + index = 13, + label = "H2O + H2O <=> H + OH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.006e+26, 'cm^3/(mol*s)'), n = -2.44, Ea = (120180, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)""", +) + +entry( + index = 14, + label = "H + O2 <=> HO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.65084e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0 = (1, 'K')), + arrheniusLow = Arrhenius(A=(9.042e+19, 'cm^6/(mol^2*s)'), n = -1.50, Ea = (492.2, 'cal/mol'), T0 = (1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'[H][H]': 3, '[O][O]': 1.1, '[C-]#[O+]': 2.7, 'O=C=O': 5.4, 'O': 21, '[He]': 1.2, 'N#N': 1.5}, + ), + shortDesc = u"""MAIN BATH GAS IS Ar or He""", + longDesc = +u""" +High-pressure limit from Troe, Proc. Comb. Inst. 28:1463-1469 (2000) +Low-pressure limit from Michael et al., J. Phys. Chem. A 106:5297-5313 +Centering factors from Fernandes et al., Phys. Chem. Chem. Phys. 10:4313-4321 (2008) +""", +) + +entry( + index = 15, + label = "HO2 + H <=> H2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.75e+06, 'cm^3/(mol*s)'), n = 2.09, Ea = (-1451, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Michael et al., Proc. Comb. Inst. 28:1471 (2000)""", + longDesc = +u""" +Scaled by 0.75 +Originally: 3.659E+06 2.09 -1.451E+03 +""", +) + +entry( + index = 16, + label = "HO2 + H <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.079e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999)""", +) + +entry( + index = 17, + label = "HO2 + O <=> O2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n = 1, Ea = (-723.93, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002)""", + longDesc = +u""" +Scaled by 0.60 +Originally: 4.750E+10 1.00 -7.2393E+02 +""", +) + +entry( + index = 18, + label = "HO2 + OH <=> H2O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.89e+13, 'cm^3/(mol*s)'), n=0, Ea=(-497, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Keyser, J. Phys. Chem. 92:1193 (1988)""", +) + +entry( + index = 19, + label = "HO2 + HO2 <=> H2O2 + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(11982, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1629.3, 'cal/mol'), T0 = (1, 'K')), + ], + ), + shortDesc = u"""Hippler et al., J. Chem. Phys. 93:1755 (1990)""", +) + +entry( + index = 20, + label = "H2O2 <=> OH + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.49e+24, 'cm^3/(mol*s)'), n=-2.3, Ea=(48749, 'cal/mol'), T0=(1, 'K')), + alpha = 0.43, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'[H][H]': 3.7, 'O': 7.5, '[O][O]': 1.2, 'N#N': 1.5, '[C-]#[O+]': 2.8, 'OO': 7.7, 'O=C=O': 1.6, '[He]': 0.65}, + ), + shortDesc = u"""Troe, Combust. Flame, 158:594-601 (2011)""", + longDesc = +u""" +Rate constant is for Ar +Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) +""", +) + +entry( + index = 21, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 22, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.82e+13, 'cm^3/(mol*s)'), n=0, Ea=(7950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 23, + label = "H2O2 + O <=> OH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.55e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 24, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.74e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718–5727""", +) + diff --git a/input/kinetics/libraries/BurkeH2O2inN2/dictionary.txt b/input/kinetics/libraries/BurkeH2O2inN2/dictionary.txt new file mode 100644 index 0000000000..f372e147c1 --- /dev/null +++ b/input/kinetics/libraries/BurkeH2O2inN2/dictionary.txt @@ -0,0 +1,45 @@ +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +O +multiplicity 3 +1 O u2 p2 c0 + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +Ar +1 Ar u0 p4 c0 + +HO2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +He +1 He u0 p1 c0 + diff --git a/input/kinetics/libraries/BurkeH2O2inN2/reactions.py b/input/kinetics/libraries/BurkeH2O2inN2/reactions.py new file mode 100644 index 0000000000..b39f39d34e --- /dev/null +++ b/input/kinetics/libraries/BurkeH2O2inN2/reactions.py @@ -0,0 +1,279 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "BurkeH2O2inN2" +shortDesc = u"Library for H2 combustion by Burke et al." +longDesc = u""" +Comprehensive H2/O2 kinetic model for high-pressure combustion +M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein +International Journal of Chemical Kinetics +Volume 44, Issue 7, pages 444–474, July 2012 +DOI: 10.1002/kin.20603 + +In this version of the library, the reaction H+O2(+M)=HO2(+M) +takes the form reccomended by the authors for the case of +N2 as the main bath gas. +""" +entry( + index = 1, + label = "H + O2 <=> O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Hong et al., Proc. Comb. Inst. 33:309-316 (2011)""", +) + +entry( + index = 2, + label = "O + H2 <=> H + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.818e+12, 'cm^3/(mol*s)'), n=0, Ea=(7948, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.792e+14, 'cm^3/(mol*s)'), n=0, Ea=(19170, 'cal/mol'), T0 = (1, 'K')), + ], + ), + shortDesc = u"""Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992)""", +) + +entry( + index = 3, + label = "H2 + OH <=> H2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.16e+08, 'cm^3/(mol*s)'), n=1.51, Ea=(3430, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)""", +) + +entry( + index = 4, + label = "OH + OH <=> O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(33400, 'cm^3/(mol*s)'), n=2.42, Ea=(-1930, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992)""", +) + +entry( + index = 5, + label = "H2 <=> H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.577e+19, 'cm^3/(mol*s)'), n=-1.40, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), + efficiencies = {'[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0, '[He]': 0}, + ), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 6, + label = "H2 + Ar <=> H + H + Ar", + degeneracy = 1, + kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 7, + label = "H2 + He <=> H + H + He", + degeneracy = 1, + kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 8, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(6.165e+15, 'cm^6/(mol^2*s)'), n=-0.50, Ea = (0, 'cal/mol'),T0 = (1, 'K')), + efficiencies = {'[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0, '[He]': 0}, + ), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 9, + label = "O + O + Ar <=> O2 + Ar", + degeneracy = 1, + kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 10, + label = "O + O + He <=> O2 + He", + degeneracy = 1, + kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 11, + label = "O + H <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75}, + ), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 12, + label = "H2O <=> H + OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(6.064e+27, 'cm^3/(mol*s)'), n=-3.322, Ea=(120790, 'cal/mol'), T0 = (1, 'K')), + efficiencies = {'[H][H]': 3, 'O': 0, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[O][O]': 1.5, '[He]': 1.1, 'N#N': 2}, + ), + shortDesc = u"""Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)""", + longDesc = +u""" +Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) +Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106 (2002) +Efficiencies for CO and CO2 taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) +""", +) + +entry( + index = 13, + label = "H2O + H2O <=> H + OH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.006e+26, 'cm^3/(mol*s)'), n = -2.44, Ea = (120180, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)""", +) + +entry( + index = 14, + label = "H + O2 <=> HO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.65084e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0 = (1, 'K')), + arrheniusLow = Arrhenius(A=(6.366e+20, 'cm^6/(mol^2*s)'), n = -1.72, Ea = (524.8, 'cal/mol'), T0 = (1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'[H][H]': 2, '[O][O]': 0.78, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, 'O': 14, '[He]': 0.8, '[Ar]': 0.67}, + ), + shortDesc = u"""MAIN BATH GAS IS N2""", + longDesc = +u""" +High-pressure limit from Troe, Proc. Comb. Inst. 28:1463-1469 (2000) +Low-pressure limit from Michael et al., J. Phys. Chem. A 106:5297-5313 +Centering factors from Fernandes et al., Phys. Chem. Chem. Phys. 10:4313-4321 (2008) +""", +) + +entry( + index = 15, + label = "HO2 + H <=> H2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.75e+06, 'cm^3/(mol*s)'), n = 2.09, Ea = (-1451, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Michael et al., Proc. Comb. Inst. 28:1471 (2000)""", + longDesc = +u""" +Scaled by 0.75 +Originally: 3.659E+06 2.09 -1.451E+03 +""", +) + +entry( + index = 16, + label = "HO2 + H <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.079e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999)""", +) + +entry( + index = 17, + label = "HO2 + O <=> O2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n = 1, Ea = (-723.93, 'cal/mol'), T0 = (1, 'K')), + shortDesc = u"""Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002)""", + longDesc = +u""" +Scaled by 0.60 +Originally: 4.750E+10 1.00 -7.2393E+02 +""", +) + +entry( + index = 18, + label = "HO2 + OH <=> H2O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.89e+13, 'cm^3/(mol*s)'), n=0, Ea=(-497, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Keyser, J. Phys. Chem. 92:1193 (1988)""", +) + +entry( + index = 19, + label = "HO2 + HO2 <=> H2O2 + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(11982, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1629.3, 'cal/mol'), T0 = (1, 'K')), + ], + ), + shortDesc = u"""Hippler et al., J. Chem. Phys. 93:1755 (1990)""", +) + +entry( + index = 20, + label = "H2O2 <=> OH + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.49e+24, 'cm^3/(mol*s)'), n=-2.3, Ea=(48749, 'cal/mol'), T0=(1, 'K')), + alpha = 0.43, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'[H][H]': 3.7, 'O': 7.5, '[O][O]': 1.2, 'N#N': 1.5, '[C-]#[O+]': 2.8, 'OO': 7.7, 'O=C=O': 1.6, '[He]': 0.65}, + ), + shortDesc = u"""Troe, Combust. Flame, 158:594-601 (2011)""", + longDesc = +u""" +Rate constant is for Ar +Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) +""", +) + +entry( + index = 21, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 22, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.82e+13, 'cm^3/(mol*s)'), n=0, Ea=(7950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 23, + label = "H2O2 + O <=> OH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.55e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", +) + +entry( + index = 24, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.74e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718–5727""", +) + diff --git a/input/thermo/libraries/BurkeH2O2.py b/input/thermo/libraries/BurkeH2O2.py new file mode 100644 index 0000000000..6424feb747 --- /dev/null +++ b/input/thermo/libraries/BurkeH2O2.py @@ -0,0 +1,331 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "BurkeH2O2" +shortDesc = u"Library for H2 combustion by Burke et al." +longDesc = u""" +Comprehensive H2/O2 kinetic model for high-pressure combustion +M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein +International Journal of Chemical Kinetics +Volume 44, Issue 7, pages 444–474, July 2012 +DOI: 10.1002/kin.20603 +""" + +entry( + index = 1, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.97,4.97,4.97,4.97,4.97,4.97,4.97],'cal/(mol*K)'), + H298 = (52.10,'kcal/mol'), + S298 = (27.39,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +H 120186 H 1 G 298.00 5000.00 1000.00 1 + 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.02547163E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.02547163E+06-0.04601176E+01 4 +""", +) + +entry( + index = 2, + label = "H2", + molecule = +""" +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.90,6.96,7.00,7.02,7.07,7.21,7.73],'cal/(mol*K)'), + H298 = (0.00,'kcal/mol'), + S298 = (31.21,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +H2 121286 H 2 G 298.00 5000.00 1000.00 1 + 0.02991423E+02 0.07000644E-02-0.05633829E-06-0.09231578E-10 0.01582752E-13 2 +-0.08350340E+04-0.01355110E+02 0.03298124E+02 0.08249442E-02-0.08143015E-05 3 +-0.09475434E-09 0.04134872E-11-0.01012521E+05-0.03294094E+02 4 +""", +) + +entry( + index = 3, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.23,5.14,5.08,5.05,5.02,5.00,4.98],'cal/(mol*K)'), + H298 = (59.56,'kcal/mol'), + S298 = (38.46,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +O 120186 O 1 G 298.00 5000.00 1000.00 1 + 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 + 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 +-0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 +""", +) + +entry( + index = 4, + label = "OH", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.16,7.08,7.05,7.06,7.15,7.34,7.87],'cal/(mol*K)'), + H298 = (8.90,'kcal/mol'), + S298 = (43.90,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +OH S 9/01 O 1H 1 G 200.000 6000.000 1000.00 1 + 2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2 + 3.68362875E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3 +-5.79853643E-09 2.06237379E-12 3.34630913E+03-6.90432960E-01 4.51532273E+03 4 +""", +) + +entry( + index = 5, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.00,8.23,8.45,8.67,9.22,9.87,11.26],'cal/(mol*K)'), + H298 = (-57.80,'kcal/mol'), + S298 = (45.10,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +H2O 20387 H 2O 1 G 298.00 5000.00 1000.00 1 + 0.02672146E+02 0.03056293E-01-0.08730260E-05 0.01200996E-08-0.06391618E-13 2 +-0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3 + 0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590233E+02 4 +""", +) + +entry( + index = 6, + label = "O2", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.01,7.22,7.44,7.66,8.07,8.35,8.72],'cal/(mol*K)'), + H298 = (0.00,'kcal/mol'), + S298 = (49.00,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +O2 121386 O 2 G 298.00 5000.00 1000.00 1 + 0.03697578E+02 0.06135197E-02-0.01258842E-05 0.01775281E-09-0.01136435E-13 2 +-0.01233930E+05 0.03189166E+02 0.03212936E+02 0.01127486E-01-0.05756150E-05 3 + 0.01313877E-07-0.08768554E-11-0.01005249E+05 0.06034738E+02 4 +""", +) + +entry( + index = 7, + label = "HO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.35,8.89,9.47,10.00,10.77,11.38,12.48],'cal/(mol*K)'), + H298 = (3.00,'kcal/mol'), + S298 = (54.75,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +HO2 L 5/89 H 1O 2 G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4 +""", +) + +entry( + index = 8, + label = "H2O2", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.42,11.45,12.35,13.11,14.29,15.21,16.85],'cal/(mol*K)'), + H298 = (-32.53,'kcal/mol'), + S298 = (55.65,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +H2O2 120186 H 2O 2 G 298.00 5000.00 1000.00 1 + 0.04573167E+02 0.04336136E-01-0.01474689E-04 0.02348904E-08-0.01431654E-12 2 +-0.01800696E+06 0.05011370E+01 0.03388754E+02 0.06569226E-01-0.01485013E-05 3 +-0.04625806E-07 0.02471515E-10-0.01766315E+06 0.06785363E+02 4 +""", +) + +entry( + index = 9, + label = "CO", + molecule = +""" +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.95,7.03,7.14,7.27,7.61,7.95,8.41],'cal/(mol*K)'), + H298 = (-26.42,'kcal/mol'), + S298 = (47.21,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +CO 121286 C 1O 1 G 298.00 5000.00 1000.00 1 + 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 +-0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 + 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 +""", +) + +entry( + index = 10, + label = "CO2", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.91,9.87,10.65,11.31,12.32,12.99,13.93],'cal/(mol*K)'), + H298 = (-94.06,'kcal/mol'), + S298 = (51.08,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +CO2 121286 C 1O 2 G 298.00 5000.00 1000.00 1 + 0.04453623E+02 0.03140169E-01-0.01278411E-04 0.02393997E-08-0.01669033E-12 2 +-0.04896696E+06-0.09553959E+01 0.02275725E+02 0.09922072E-01-0.01040911E-03 3 + 0.06866687E-07-0.02117280E-10-0.04837314E+06 0.01018849E+03 4 +""", +) + +entry( + index = 11, + label = "N2", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.95,7.01,7.08,7.19,7.50,7.83,8.32],'cal/(mol*K)'), + H298 = (0.00,'kcal/mol'), + S298 = (45.77,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +N2 121286 N 2 G 298.00 5000.00 1000.00 1 + 0.02926640E+02 0.01487977E-01-0.05684761E-05 0.01009704E-08-0.06753351E-13 2 +-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.01408240E-01-0.03963222E-04 3 + 0.05641515E-07-0.02444855E-10-0.01020900E+05 0.03950372E+02 4 +""", +) + +entry( + index = 12, + label = "Ar", + molecule = +""" +1 Ar u0 p4 c0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.97,4.97,4.97,4.97,4.97,4.97,4.97],'cal/(mol*K)'), + H298 = (0.00,'kcal/mol'), + S298 = (36.98,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +Ar 120186 Ar 1 G 298.00 5000.00 1000.00 1 + 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 +""", +) + +entry( + index = 13, + label = "He", + molecule = +""" +1 He u0 p1 c0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.97,4.97,4.97,4.97,4.97,4.97,4.97],'cal/(mol*K)'), + H298 = (0.00,'kcal/mol'), + S298 = (30.12,'cal/(mol*K)'), + ), + shortDesc = u"""Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.""", + longDesc = +u""" +He 120186 He 1 G 298.00 5000.00 1000.00 1 + 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-0.07453750E+04 0.09153489E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.09153488E+01 4 +""", +) + From 9d929fe1918f3e65f5cfc8e1546fa9b3c61962a5 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 27 Feb 2017 11:29:06 -0500 Subject: [PATCH 05/15] Removed the KlippensteinH2O2 library (replaced by the two BurkeH2 libraries) --- .../libraries/KlippensteinH2O2/dictionary.txt | 39 -- .../libraries/KlippensteinH2O2/reactions.py | 434 ------------------ 2 files changed, 473 deletions(-) delete mode 100644 input/kinetics/libraries/KlippensteinH2O2/dictionary.txt delete mode 100644 input/kinetics/libraries/KlippensteinH2O2/reactions.py diff --git a/input/kinetics/libraries/KlippensteinH2O2/dictionary.txt b/input/kinetics/libraries/KlippensteinH2O2/dictionary.txt deleted file mode 100644 index 33697ff0ac..0000000000 --- a/input/kinetics/libraries/KlippensteinH2O2/dictionary.txt +++ /dev/null @@ -1,39 +0,0 @@ -H2O2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -OH -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H2 -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H -multiplicity 2 -1 H u1 p0 c0 - -O -multiplicity 3 -1 O u2 p2 c0 - -H2O -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -O2 -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - diff --git a/input/kinetics/libraries/KlippensteinH2O2/reactions.py b/input/kinetics/libraries/KlippensteinH2O2/reactions.py deleted file mode 100644 index 8aa49bba1a..0000000000 --- a/input/kinetics/libraries/KlippensteinH2O2/reactions.py +++ /dev/null @@ -1,434 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "KlippensteinH2O2" -shortDesc = u"Library for H2 combustion by Klippenstein et al." -longDesc = u""" -Update to Li et al. by Burke, Chaos, Ju, Dryer, and Klippenstein in 2011. - -Models H2 combustion reactions - -Reference citation: -M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein -"Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion," -Int. J. Chem. Kinet. (2011). -""" -entry( - index = 1, - label = "H + O2 <=> O + OH", - degeneracy = 1, - kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K')), - longDesc = -u""" -!<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>! -! -! ----- H2 Kinetic Mechanism ----- -! ----- Version 6-10-2011 ----- -! -! (c) Burke, Chaos, Ju, Dryer, and Klippenstein; Princeton University, 2011. -! -! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! IMPORTANT !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! IMPORTANT !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! IMPORTANT !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -! -! HOW TO USE THIS MECHANISM: -! -! (*) Due to limitations of CHEMKIN-II format (specifically, an inability to -! implement temperature-dependent collision efficiencies in falloff -! reactions) and the lack of fundamental understanding of the mixing rules -! for the falloff reactions with the bath gases that have different -! broadening factors, the present implementation represents a compromise -! (approximate) formulation. As a consequence, -! -! PRIOR TO ITS USE IN THE CALCULATIONS, THIS FILE HAS TO BE MODIFIED. -! DEPENDING ON WHAT BATH GAS (DILUTANT) IS MOST ABUNDANT IN YOUR SYSTEM -! (THE PRESENT CHOICES ARE N2, AR, OR HE), YOU SHOULD UNCOMMENT THE -! CORRESPONDING BLOCK FOR THE REACTION H+O2(+M)=HO2(+M), AND COMMENT THE -! BLOCK FOR OTHER DILUTANT(S). AS GIVEN, THE MAIN DILUTANT IS SET TO BE N2. -! -! -! HOW TO REFERENCE THIS MECHANISM: -! -! M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein -! "Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion," -! Int. J. Chem. Kinet. (2011). -! -! FUTURE REVISIONS/UPDATES MAY BE FOUND ON THE FUELS AND COMBUSTION RESEARCH LABORATORY -! WEBSITE: < http://www.princeton.edu/mae/people/faculty/dryer/homepage/combustion_lab/ > -! -! -! HOW TO CONTACT THE AUTHORS: -! -! Dr. Michael P. Burke -! R122 Building 200 -! Chemical Sciences and Engineering Division -! Argonne National Laboratory -! Argonne, IL 60439 -! Email: mpburke@anl.gov -! -! Prof. Frederick L. Dryer -! D-329D Engineering Quadrangle -! Mechanical and Aerospace Engineering -! Princeton University -! Princeton, NJ 08544 -! Phone: 609-258-5206 -! Lab: 609-258-0316 -! FAX: 609-258-1939 -! Email: fldryer@princeton.edu -! -! -!<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>! -! -ELEMENTS -H O N AR HE C -END - - -!====================== -!H2-O2 Chain Reactions -!====================== -! Hong et al., Proc. Comb. Inst. 33:309-316 (2011) -""", -) - -entry( - index = 2, - label = "O + H2 <=> H + OH", - degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(3.818e+12, 'cm^3/(mol*s)'), n=0, Ea=(7948, 'cal/mol'), T0=(1, 'K')), - Arrhenius( - A = (8.792e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (19170, 'cal/mol'), - T0 = (1, 'K'), - ), - ], - ), - longDesc = -u""" -! Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992) -""", -) - -entry( - index = 4, - label = "H2 + OH <=> H2O + H", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.16e+08, 'cm^3/(mol*s)'), - n = 1.51, - Ea = (3430, 'cal/mol'), - T0 = (1, 'K'), - ), - longDesc = -u""" -! Michael and Sutherland, J. Phys. Chem. 92:3853 (1988) -""", -) - -entry( - index = 5, - label = "OH + OH <=> O + H2O", - degeneracy = 1, - kinetics = Arrhenius(A=(33400, 'cm^3/(mol*s)'), n=2.42, Ea=(-1930, 'cal/mol'), T0=(1, 'K')), - longDesc = -u""" -! Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992) -""", -) - -entry( - index = 6, - label = "H2O + H2O <=> H + OH + H2O", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.006e+26, 'cm^3/(mol*s)'), - n = -2.44, - Ea = (120180, 'cal/mol'), - T0 = (1, 'K'), - ), - longDesc = -u""" -!============================ -!H2-O2 Dissociation Reactions -!============================ -! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) -H2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05 -H2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05 -! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) -O+O+AR = O2+AR 1.886E+13 0.00 -1.788E+03 -O+O+HE = O2+HE 1.886E+13 0.00 -1.788E+03 -! Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) -""", -) - -entry( - index = 7, - label = "HO2 + H <=> H2 + O2", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.75e+06, 'cm^3/(mol*s)'), - n = 2.09, - Ea = (-1451, 'cal/mol'), - T0 = (1, 'K'), - ), - longDesc = -u""" -!================================= -! Formation and consumption of HO2 -!================================= - -! High-pressure limit from Troe, Proc. Comb. Inst. 28:1463-1469 (2000) -! Low-pressure limit from Michael et al., J. Phys. Chem. A 106:5297-5313 -! Centering factors from Fernandes et al., Phys. Chem. Chem. Phys. 10:4313-4321 (2008) -!================================================================================= -! Michael et al., Proc. Comb. Inst. 28:1471 (2000) -!HO2+H = H2+O2 3.659E+06 2.09 -1.451E+03 -!Scaled by 0.75 -""", -) - -entry( - index = 8, - label = "HO2 + H <=> OH + OH", - degeneracy = 1, - kinetics = Arrhenius(A=(7.079e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), T0=(1, 'K')), - longDesc = -u""" -! Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999) -""", -) - -entry( - index = 9, - label = "HO2 + O <=> O2 + OH", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.85e+10, 'cm^3/(mol*s)'), - n = 1, - Ea = (-723.93, 'cal/mol'), - T0 = (1, 'K'), - ), - longDesc = -u""" -! Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002) -!HO2+O = O2+OH 4.750E+11 1.00 -7.2393E+02 -!Scaled by 0.60 -""", -) - -entry( - index = 10, - label = "HO2 + OH <=> H2O + O2", - degeneracy = 1, - kinetics = Arrhenius(A=(2.89e+13, 'cm^3/(mol*s)'), n=0, Ea=(-497, 'cal/mol'), T0=(1, 'K')), - longDesc = -u""" -! Keyser, J. Phys. Chem. 92:1193 (1988) -""", -) - -entry( - index = 11, - label = "HO2 + HO2 <=> H2O2 + O2", - degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(4.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(11982, 'cal/mol'), T0=(1, 'K')), - Arrhenius( - A = (1.3e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (-1629.3, 'cal/mol'), - T0 = (1, 'K'), - ), - ], - ), - longDesc = -u""" -!===================================== -!Formation and Consumption of H2O2 -!===================================== -! Hippler et al., J. Chem. Phys. 93:1755 (1990) -""", -) - -entry( - index = 13, - label = "H2O2 + H <=> H2O + OH", - degeneracy = 1, - kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - longDesc = -u""" -! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) -""", -) - -entry( - index = 14, - label = "H2O2 + H <=> HO2 + H2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.82e+13, 'cm^3/(mol*s)'), n=0, Ea=(7950, 'cal/mol'), T0=(1, 'K')), -) - -entry( - index = 15, - label = "H2O2 + O <=> OH + HO2", - degeneracy = 1, - kinetics = Arrhenius(A=(9.55e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), -) - -entry( - index = 16, - label = "H2O2 + OH <=> HO2 + H2O", - degeneracy = 1, - duplicate = True, - kinetics = MultiArrhenius( - arrhenius = [ - Arrhenius(A=(1.74e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), - ], - ), - longDesc = -u""" -! Hong et al., J. Phys. Chem. A 114 (2010) 5718-5727 -""", -) - -entry( - index = 18, - label = "H2 <=> H + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (4.577e+19, 'cm^3/(mol*s)'), - n = -1.4, - Ea = (104380, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {'O=C=O': 3.8, 'O': 12, '[H][H]': 2.5, '[He]': 0, '[C]=O': 1.9, '[Ar]': 0}, - ), - longDesc = -u""" -! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) -""", -) - -entry( - index = 19, - label = "O + O <=> O2", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (6.165e+15, 'cm^6/(mol^2*s)'), - n = -0.5, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {'O=C=O': 3.8, 'O': 12, '[H][H]': 2.5, '[He]': 0, '[C]=O': 1.9, '[Ar]': 0}, - ), - longDesc = -u""" -! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) -""", -) - -entry( - index = 20, - label = "O + H <=> OH", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O=C=O': 3.8, 'O': 12, '[H][H]': 2.5, '[He]': 0.75, '[C]=O': 1.9, '[Ar]': 0.75}, - ), - longDesc = -u""" -! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) -""", -) - -entry( - index = 21, - label = "H2O <=> H + OH", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (6.064e+27, 'cm^3/(mol*s)'), - n = -3.322, - Ea = (120790, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {'O=C=O': 3.8, 'O': 0, '[H][H]': 3, '[He]': 1.1, '[O][O]': 1.5, 'N#N': 2, '[C]=O': 1.9}, - ), - longDesc = -u""" -! Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) -! Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106 (2002) -""", -) - -entry( - index = 22, - label = "H + O2 <=> HO2", - degeneracy = 1, - kinetics = Troe( - arrheniusHigh = Arrhenius( - A = (4.65084e+12, 'cm^3/(mol*s)'), - n = 0.44, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - arrheniusLow = Arrhenius( - A = (9.042e+19, 'cm^6/(mol^2*s)'), - n = -1.5, - Ea = (492.2, 'cal/mol'), - T0 = (1, 'K'), - ), - alpha = 0.5, - T3 = (1e-30, 'K'), - T1 = (1e+30, 'K'), - efficiencies = {'O=C=O': 3.8, 'O': 14, '[H][H]': 2, '[He]': 0.8, '[O][O]': 0.78, '[C]=O': 1.9, '[Ar]': 0.67}, - ), - longDesc = -u""" -! Efficiencies for CO and CO2 taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) -! MAIN BATH GAS IS N2 (comment this reaction otherwise) -! -""", -) - -entry( - index = 23, - label = "H2O2 <=> OH + OH", - degeneracy = 1, - kinetics = Troe( - arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')), - arrheniusLow = Arrhenius( - A = (2.49e+24, 'cm^3/(mol*s)'), - n = -2.3, - Ea = (48749, 'cal/mol'), - T0 = (1, 'K'), - ), - alpha = 0.43, - T3 = (1e-30, 'K'), - T1 = (1e+30, 'K'), - efficiencies = {'OO': 7.7, 'O=C=O': 1.6, 'O': 7.5, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2, 'N#N': 1.5, '[C]=O': 2.8}, - ), - longDesc = -u""" -!================================================================================= -! MAIN BATH GAS IS AR OR HE (comment this reaction otherwise) -! -!H + O2 (+M) <=> HO2 (+M) 4.65084E+12 0.44 0.000E+00 0.0 0.0 0.0 -!H2/ 3.0/ H2O/ 21/ O2/ 1.1/ CO/ 2.7/ CO2/ 5.4/ HE/ 1.2/ N2/ 1.5/ -!================================================================================= -! Troe, Combust. Flame, 158:594-601 (2011) -! Rate constant is for Ar -! Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) -""", -) - From 7a3a68cdf0f879dbd4a77e14dc0c5c4098cc2bdd Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 23 Mar 2017 09:41:19 -0400 Subject: [PATCH 06/15] Deleted the KlippensteinH2O2 thermo library. It was replaced by BurkeH2O2. --- input/thermo/libraries/KlippensteinH2O2.py | 233 --------------------- 1 file changed, 233 deletions(-) delete mode 100644 input/thermo/libraries/KlippensteinH2O2.py diff --git a/input/thermo/libraries/KlippensteinH2O2.py b/input/thermo/libraries/KlippensteinH2O2.py deleted file mode 100644 index 9472f3ca1a..0000000000 --- a/input/thermo/libraries/KlippensteinH2O2.py +++ /dev/null @@ -1,233 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "KlippensteinH2O2" -shortDesc = u"Library for H2 combustion by Klippenstein et al." -longDesc = u""" -Update to Li et al. by Burke, Chaos, Ju, Dryer, and Klippenstein in 2011. - -Models H2 combustion reactions - -Reference citation: -M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein -"Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion," -Int. J. Chem. Kinet. (2011). -""" -entry( - index = 1, - label = "H", - molecule = -""" -multiplicity 2 -1 H u1 p0 c0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.97,4.97,4.97,4.97,4.97,4.97,4.97],'cal/(mol*K)'), - H298 = (52.1,'kcal/mol'), - S298 = (27.4,'cal/(mol*K)'), - ), - shortDesc = u"""Neither TRange included 298K!""", - longDesc = -u""" - -""", -) - -entry( - index = 2, - label = "H2", - molecule = -""" -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.9,6.96,7,7.02,7.07,7.21,7.73],'cal/(mol*K)'), - H298 = (-0.00045,'kcal/mol'), - S298 = (31.2,'cal/(mol*K)'), - ), - shortDesc = u"""Neither TRange included 298K!""", - longDesc = -u""" - -""", -) - -entry( - index = 3, - label = "O", - molecule = -""" -multiplicity 3 -1 O u2 p2 c0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.23,5.14,5.08,5.05,5.02,5,4.98],'cal/(mol*K)'), - H298 = (59.6,'kcal/mol'), - S298 = (38.5,'cal/(mol*K)'), - ), - shortDesc = u"""Neither TRange included 298K!""", - longDesc = -u""" - -""", -) - -entry( - index = 4, - label = "OH", - molecule = -""" -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.16,7.08,7.05,7.06,7.15,7.33,7.87],'cal/(mol*K)'), - H298 = (8.9,'kcal/mol'), - S298 = (43.9,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 5, - label = "H2O", - molecule = -""" -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8,8.23,8.44,8.67,9.22,9.87,11.3],'cal/(mol*K)'), - H298 = (-57.8,'kcal/mol'), - S298 = (45.1,'cal/(mol*K)'), - ), - shortDesc = u"""Neither TRange included 298K!""", - longDesc = -u""" - -""", -) - -entry( - index = 6, - label = "O2", - molecule = -""" -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.01,7.22,7.44,7.65,8.07,8.35,8.72],'cal/(mol*K)'), - H298 = (-0.00125,'kcal/mol'), - S298 = (49,'cal/(mol*K)'), - ), - shortDesc = u"""Neither TRange included 298K!""", - longDesc = -u""" - -""", -) - -entry( - index = 7, - label = "HO2", - molecule = -""" -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.35,8.89,9.46,9.99,10.8,11.4,12.5],'cal/(mol*K)'), - H298 = (3,'kcal/mol'), - S298 = (54.7,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 8, - label = "H2O2", - molecule = -""" -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.4,11.4,12.3,13.1,14.3,15.2,16.8],'cal/(mol*K)'), - H298 = (-32.5,'kcal/mol'), - S298 = (55.6,'cal/(mol*K)'), - ), - shortDesc = u"""Neither TRange included 298K!""", - longDesc = -u""" - -""", -) - -entry( - index = 9, - label = "CO", - molecule = -""" -1 C u0 p1 c-1 {2,T} -2 O u0 p1 c+1 {1,T} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.95,7.03,7.14,7.27,7.61,7.95,8.41],'cal/(mol*K)'), - H298 = (-26.4,'kcal/mol'), - S298 = (47.2,'cal/(mol*K)'), - ), - shortDesc = u"""Neither TRange included 298K!""", - longDesc = -u""" - -""", -) - -entry( - index = 10, - label = "CO2", - molecule = -""" -1 C u0 p0 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.91,9.86,10.7,11.3,12.3,13,13.9],'cal/(mol*K)'), - H298 = (-94.1,'kcal/mol'), - S298 = (51.1,'cal/(mol*K)'), - ), - shortDesc = u"""Neither TRange included 298K!""", - longDesc = -u""" - -""", -) - From 37a61ef3eab7248cefdbc5b98c22417c371adb86 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 24 Mar 2017 10:43:34 -0400 Subject: [PATCH 07/15] The JetSurF libraries were corrected for [C], [CH], [CH2], [OH] Originally I mistakenly named these libraries `0.2`, where infact they are version `2.0`. The libraries names were corrected now as well. Main changes in this commit are: - The AdjLists of [C] were corrected to a multiplicity 3 instead of 5 (see issue #171) - The AdjLists of [CH] were corrected to a multiplicity 2 instead of 4 (see issue #172) - The representation of CH2 and CH2(S) was correct and wasn't changed - Reactions of `[CH]*` and `[OH]*` (which currently cannot be represented in RMG) were added as a comment --- .../{JetSurF0.2 => JetSurF2.0}/dictionary.txt | 10 +- .../{JetSurF0.2 => JetSurF2.0}/reactions.py | 146 +++++++++++------- .../{JetSurF0.2.py => JetSurF2.0.py} | 16 +- 3 files changed, 99 insertions(+), 73 deletions(-) rename input/kinetics/libraries/{JetSurF0.2 => JetSurF2.0}/dictionary.txt (99%) rename input/kinetics/libraries/{JetSurF0.2 => JetSurF2.0}/reactions.py (99%) rename input/thermo/libraries/{JetSurF0.2.py => JetSurF2.0.py} (99%) diff --git a/input/kinetics/libraries/JetSurF0.2/dictionary.txt b/input/kinetics/libraries/JetSurF2.0/dictionary.txt similarity index 99% rename from input/kinetics/libraries/JetSurF0.2/dictionary.txt rename to input/kinetics/libraries/JetSurF2.0/dictionary.txt index 2df39aaf23..ac70f97e96 100644 --- a/input/kinetics/libraries/JetSurF0.2/dictionary.txt +++ b/input/kinetics/libraries/JetSurF2.0/dictionary.txt @@ -1393,8 +1393,8 @@ multiplicity 2 16 H u0 p0 c0 {5,S} C -multiplicity 5 -1 C u4 p0 c0 +multiplicity 3 +1 C u2 p1 c0 C4H2 1 C u0 p0 c0 {2,S} {3,T} @@ -2253,8 +2253,8 @@ CH3COCH3 10 O u0 p2 c0 {3,D} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CO @@ -3272,7 +3272,7 @@ C12H24 35 H u0 p0 c0 {12,S} 36 H u0 p0 c0 {12,S} -AR +Ar 1 Ar u0 p4 c0 SXC9H19 diff --git a/input/kinetics/libraries/JetSurF0.2/reactions.py b/input/kinetics/libraries/JetSurF2.0/reactions.py similarity index 99% rename from input/kinetics/libraries/JetSurF0.2/reactions.py rename to input/kinetics/libraries/JetSurF2.0/reactions.py index 95ed2c39ad..d7abea24b4 100644 --- a/input/kinetics/libraries/JetSurF0.2/reactions.py +++ b/input/kinetics/libraries/JetSurF2.0/reactions.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "JetSurF0.2" +name = "JetSurF2.0" shortDesc = u"" longDesc = u""" JetSurF – A Jet Surrogate Fuel Model @@ -12,6 +12,32 @@ A high-temperature chemical kinetic model of n-alkane (up to n-dodecane), cyclohexane, and methyl-, ethyl-, n-propyl and n-butyl-cyclohexane oxidation at high temperatures, JetSurF version 2.0, September 19, 2010 (http://web.stanford.edu/group/haiwanglab/JetSurF/JetSurF2.0/index.html). + + +The following reactions involve excited CH and OH species, which currently cannot be represented in RMG. +In order to compare RMG's predictions with experimental results of excited CH or OH, +it is advised to append the following reactions to the final Chemkin file. +Note that the model generation in RMG could have been somewhat different if these reactions were to integrated as a library. +See https://github.com/ReactionMechanismGenerator/RMG-database/issues/174 for more info. + +CH* => CH 1.90E+06 0.0 0.0 +!DUPLICATE +CH* + M => CH + M 4.00E+10 0.5 0.0 +!DUPLICATE +CH* + O2 => CH + O2 2.40E+12 0.5 0.0 +C2H + O2 => CH* + CO2 4.50E+15 0.0 25000 +H+O+M = OH* +M 3.10E+14 0.0 10000. +OH*+Ar = OH+Ar 2.17E+10 0.5 2060. +OH* +H2O = OH+H2O 5.92E+12 0.5 -861. +OH* +CO2 = OH+CO2 2.75E+12 0.5 -968. +OH* +CO = OH+CO 3.23E+12 0.5 -787. +OH* +H2 = OH+H2 2.95E+12 0.5 -444. +OH* +O2 = OH+O2 2.10E+12 0.5 -482. +OH* +OH = OH+OH 1.50E+12 0.5 0. +OH* +H = OH+H 1.50E+12 0.5 0. +OH* +O = OH+O 1.50E+12 0.5 0. +OH* +CH4 = OH+CH4 3.36E+12 0.5 -635. +OH* = OH 1.40E+6 0.0 0. """ entry( @@ -106,7 +132,7 @@ longDesc = u""" GRI3.0 * 1.78 -HE/0.63/ +He/0.63/ """, ) @@ -171,7 +197,7 @@ longDesc = u""" GRI3.0 * 2.00 -HE/0.38/ +He/0.38/ """, ) @@ -187,7 +213,7 @@ longDesc = u""" 86TSA/HAM * 2.00 -HE/0.7/ +He/0.7/ """, ) @@ -212,7 +238,7 @@ longDesc = u""" GRI3.0 -HE/0.83/ +He/0.83/ """, ) @@ -230,7 +256,7 @@ longDesc = u""" 00 TROE - Based on M=N2 * 1.10 -HE/0.46/ +He/0.46/ """, ) @@ -275,7 +301,7 @@ 88ZEL/EWI * 1.50 Fit 88ZEL/EWI and 92BAU/COB H2O=6xN2 88ZEL/EWI -HE/0.7/ +He/0.7/ Reactions of HO2 """, ) @@ -1147,7 +1173,7 @@ entry( index = 60, - label = "CH2(S) + AR <=> CH2 + AR", + label = "CH2(S) + Ar <=> CH2 + Ar", degeneracy = 1, kinetics = Arrhenius( A = (9e+12, 'cm^3/(mol*s)'), @@ -12742,11 +12768,11 @@ n = 0, Ea = (12400, 'cal/mol'), T0 = (1, 'K'), - comment = '88-HE-MAL', + comment = '88-He-MAL', ), longDesc = u""" -88-HE-MAL +88-He-MAL """, ) @@ -12759,11 +12785,11 @@ n = 0, Ea = (7910, 'cal/mol'), T0 = (1, 'K'), - comment = '88-HE-MAL', + comment = '88-He-MAL', ), longDesc = u""" -88-HE-MAL +88-He-MAL """, ) @@ -12776,11 +12802,11 @@ n = 0, Ea = (5148, 'cal/mol'), T0 = (1, 'K'), - comment = '88-HE-MAL', + comment = '88-He-MAL', ), longDesc = u""" -88-HE-MAL +88-He-MAL """, ) @@ -13298,11 +13324,11 @@ n = 0, Ea = (7352, 'cal/mol'), T0 = (1, 'K'), - comment = '88-HE-MAL', + comment = '88-He-MAL', ), longDesc = u""" -88-HE-MAL +88-He-MAL """, ) @@ -14388,7 +14414,7 @@ n = -1.94, Ea = (75470, 'cal/mol'), T0 = (1, 'K'), - comment = '08/TSAwip !BS\nReactions of C5H10\nC5H10+H(+M) = PXC5H11(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC5H10+H(+M) = SXC5H11(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '08/TSAwip !BS\nReactions of C5H10\nC5H10+H(+M) = PXC5H11(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC5H10+H(+M) = SXC5H11(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -14397,11 +14423,11 @@ C5H10+H(+M) = PXC5H11(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C5H10+H(+M) = SXC5H11(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -14874,7 +14900,7 @@ T1 = (1314, 'K'), T2 = (50000, 'K'), efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, - comment = '=(iC3H7+CH3)\nReactions of S2XC5H11\nC4H81+CH3(+M)= S2XC5H11(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nS2XC5H11+O2 = C5H10+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)\nReactions of PXC5H11\nC2H4+nC3H7 = PXC5H11 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS', + comment = '=(iC3H7+CH3)\nReactions of S2XC5H11\nC4H81+CH3(+M)= S2XC5H11(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nS2XC5H11+O2 = C5H10+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)\nReactions of PXC5H11\nC2H4+nC3H7 = PXC5H11 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS', ), longDesc = u""" @@ -14883,7 +14909,7 @@ C4H81+CH3(+M)= S2XC5H11(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ S2XC5H11+O2 = C5H10+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) Reactions of PXC5H11 C2H4+nC3H7 = PXC5H11 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS @@ -15717,7 +15743,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '05/TOU-BU !BS\nReactions of C6H12\nC6H12+H(+M) = PXC6H13(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC6H12+H(+M) = SXC6H13(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '05/TOU-BU !BS\nReactions of C6H12\nC6H12+H(+M) = PXC6H13(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC6H12+H(+M) = SXC6H13(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -15726,11 +15752,11 @@ C6H12+H(+M) = PXC6H13(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C6H12+H(+M) = SXC6H13(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -15979,7 +16005,7 @@ T1 = (28, 'K'), T2 = (50000, 'K'), efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, - comment = '=(C3H8+CH3)\nReactions of PXC6H13\nC2H4+pC4H9 = PXC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nPXC6H13+H(+M) = NC6H14(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) !BS\nLOW / 3.01E+48 -9.32 5833.6 /\nTROE / 0.498 1314.0 1314.0 50000.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nBeta-scission Reactions of hexyl radicals', + comment = '=(C3H8+CH3)\nReactions of PXC6H13\nC2H4+pC4H9 = PXC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nPXC6H13+H(+M) = NC6H14(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) !BS\nLOW / 3.01E+48 -9.32 5833.6 /\nTROE / 0.498 1314.0 1314.0 50000.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nBeta-scission Reactions of hexyl radicals', ), longDesc = u""" @@ -15989,7 +16015,7 @@ PXC6H13+H(+M) = NC6H14(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) !BS LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ Beta-scission Reactions of hexyl radicals """, ) @@ -16381,7 +16407,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC6H13\nC2H5+C4H81 = S2XC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!B\nC5H10+CH3(+M)= S2XC6H13(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC6H13\nC2H5+C4H81 = S2XC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!B\nC5H10+CH3(+M)= S2XC6H13(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -16391,7 +16417,7 @@ C5H10+CH3(+M)= S2XC6H13(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -16862,7 +16888,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C7H14\nC7H14+H(+M) = PXC7H15(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC7H14+H(+M) = SXC7H15(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C7H14\nC7H14+H(+M) = PXC7H15(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC7H14+H(+M) = SXC7H15(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -16871,11 +16897,11 @@ C7H14+H(+M) = PXC7H15(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C7H14+H(+M) = SXC7H15(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -17356,7 +17382,7 @@ n = -3.94, Ea = (15916, 'cal/mol'), T0 = (1, 'K'), - comment = '=(nC3H7+CH3)\nReactions of SXC7H15\npC4H9+C3H6 = SXC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B\nSXC7H15+H(+M) = NC7H16(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) !B\nLOW / 1.70E+58 -12.08 11263.7 /\nTROE / 0.649 1213.1 1213.1 13369.7 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nSXC7H15+H = PXC5H11+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)', + comment = '=(nC3H7+CH3)\nReactions of SXC7H15\npC4H9+C3H6 = SXC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B\nSXC7H15+H(+M) = NC7H16(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) !B\nLOW / 1.70E+58 -12.08 11263.7 /\nTROE / 0.649 1213.1 1213.1 13369.7 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nSXC7H15+H = PXC5H11+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)', ), longDesc = u""" @@ -17366,7 +17392,7 @@ SXC7H15+H(+M) = NC7H16(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) !B LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ SXC7H15+H = PXC5H11+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) """, ) @@ -17500,7 +17526,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC7H15\nnC3H7+C4H81 = S2XC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B\nC6H12+CH3(+M)= S2XC7H15(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC7H15\nnC3H7+C4H81 = S2XC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B\nC6H12+CH3(+M)= S2XC7H15(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -17510,7 +17536,7 @@ C6H12+CH3(+M)= S2XC7H15(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -18102,7 +18128,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C8H16\nC8H16+H(+M) = PXC8H17(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC8H16+H(+M) = SXC8H17(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C8H16\nC8H16+H(+M) = PXC8H17(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC8H16+H(+M) = SXC8H17(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -18111,11 +18137,11 @@ C8H16+H(+M) = PXC8H17(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C8H16+H(+M) = SXC8H17(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -18786,7 +18812,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC8H17\npC4H9+C4H81 = S2XC8H17 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2\nC7H14+CH3(+M)= S2XC8H17(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC8H17\npC4H9+C4H81 = S2XC8H17 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2\nC7H14+CH3(+M)= S2XC8H17(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -18796,7 +18822,7 @@ C7H14+CH3(+M)= S2XC8H17(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -19406,7 +19432,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C9H18\nC9H18+H(+M) = PXC9H19(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC9H18+H(+M) = SXC9H19(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C9H18\nC9H18+H(+M) = PXC9H19(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC9H18+H(+M) = SXC9H19(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -19415,11 +19441,11 @@ C9H18+H(+M) = PXC9H19(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C9H18+H(+M) = SXC9H19(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -20115,7 +20141,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC9H19\nPXC5H11+C4H81 = S2XC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC8H16+CH3(+M)= S2XC9H19(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC9H19\nPXC5H11+C4H81 = S2XC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC8H16+CH3(+M)= S2XC9H19(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -20125,7 +20151,7 @@ C8H16+CH3(+M)= S2XC9H19(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -20856,7 +20882,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C10H20\nC10H20+H(+M) = PXC10H21(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC10H20+H(+M) = SXC10H21(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C10H20\nC10H20+H(+M) = PXC10H21(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC10H20+H(+M) = SXC10H21(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -20865,11 +20891,11 @@ C10H20+H(+M) = PXC10H21(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C10H20+H(+M) = SXC10H21(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -21590,7 +21616,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC10H21\nPXC6H13+C4H81 = S2XC10H21 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC9H18+CH3(+M)= S2XC10H21(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC10H21\nPXC6H13+C4H81 = S2XC10H21 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC9H18+CH3(+M)= S2XC10H21(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -21600,7 +21626,7 @@ C9H18+CH3(+M)= S2XC10H21(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -22349,7 +22375,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C11H22\nC11H22+H(+M) = PXC11H23(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC11H22+H(+M) = SXC11H23(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C11H22\nC11H22+H(+M) = PXC11H23(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC11H22+H(+M) = SXC11H23(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -22358,11 +22384,11 @@ C11H22+H(+M) = PXC11H23(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C11H22+H(+M) = SXC11H23(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -23108,7 +23134,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC11H23\nPXC7H15+C4H81 = S2XC11H23 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC10H20+CH3(+M)= S2XC11H23(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC11H23\nPXC7H15+C4H81 = S2XC11H23 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC10H20+CH3(+M)= S2XC11H23(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -23118,7 +23144,7 @@ C10H20+CH3(+M)= S2XC11H23(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -23988,7 +24014,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C12H24\nC12H24+H(+M) = PXC12H25(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC12H24+H(+M) = SXC12H25(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C12H24\nC12H24+H(+M) = PXC12H25(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC12H24+H(+M) = SXC12H25(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -23997,11 +24023,11 @@ C12H24+H(+M) = PXC12H25(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C12H24+H(+M) = SXC12H25(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -24610,7 +24636,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC12H25\nC4H81+PXC8H17 = S2XC12H25 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS\nC11H22+CH3(+M) = S2XC12H25(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC12H25\nC4H81+PXC8H17 = S2XC12H25 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS\nC11H22+CH3(+M) = S2XC12H25(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -24620,7 +24646,7 @@ C11H22+CH3(+M) = S2XC12H25(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) diff --git a/input/thermo/libraries/JetSurF0.2.py b/input/thermo/libraries/JetSurF2.0.py similarity index 99% rename from input/thermo/libraries/JetSurF0.2.py rename to input/thermo/libraries/JetSurF2.0.py index c671989d96..9acbc1b695 100644 --- a/input/thermo/libraries/JetSurF0.2.py +++ b/input/thermo/libraries/JetSurF2.0.py @@ -1,10 +1,10 @@ #!/usr/bin/env python # encoding: utf-8 -name = "JetSurF0.2" +name = "JetSurF2.0" shortDesc = u"" longDesc = u""" -JetSurF – A Jet Surrogate Fuel Model +JetSurF - A Jet Surrogate Fuel Model JetSurF is a detailed chemical reaction model for the combustion of jet-fuel surrogate. H. Wang, E. Dames, B. Sirjean, D. A. Sheen, R. Tango, A. Violi, J. Y. W. Lai, F. N. Egolfopoulos, @@ -16,7 +16,7 @@ entry( index = 1, - label = "AR", + label = "Ar", molecule = """ 1 Ar u0 p4 c0 @@ -61,7 +61,7 @@ entry( index = 3, - label = "HE", + label = "He", molecule = """ 1 He u0 p1 c0 @@ -277,8 +277,8 @@ label = "C", molecule = """ -multiplicity 5 -1 C u4 p0 c0 +multiplicity 3 +1 C u2 p1 c0 """, thermo = NASA( polynomials = [ @@ -300,8 +300,8 @@ label = "CH", molecule = """ -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} """, thermo = NASA( From 1620c317be5b9ab8adcc1461a4d66b853f8c53b3 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 24 Mar 2017 09:54:26 -0400 Subject: [PATCH 08/15] The reactions involving `[CH]*` were removed, since the `CH(Q)` representation was wrong, and currently we cannot represent `[CH]*` uniquely in RMG. These reactions were added at the top of the library as a comment. An explanatory comment was added for users who would like to have `[CH]*` and [OH]* in their models The `CH(D)` name was also replaced to simply `CH`, not to cause a false impression that the excited state is other than a doublet as well. See issue #174 --- .../libraries/FFCM1(-)/dictionary.txt | 7 +- .../kinetics/libraries/FFCM1(-)/reactions.py | 159 +++++------------- 2 files changed, 47 insertions(+), 119 deletions(-) diff --git a/input/kinetics/libraries/FFCM1(-)/dictionary.txt b/input/kinetics/libraries/FFCM1(-)/dictionary.txt index 46bf691df2..22d67353ca 100644 --- a/input/kinetics/libraries/FFCM1(-)/dictionary.txt +++ b/input/kinetics/libraries/FFCM1(-)/dictionary.txt @@ -60,16 +60,11 @@ C(T) multiplicity 3 1 C u2 p1 c0 -CH(D) +CH multiplicity 2 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} -CH(Q) -multiplicity 4 -1 C u3 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} - CH2(T) multiplicity 3 1 C u2 p0 c0 {2,S} {3,S} diff --git a/input/kinetics/libraries/FFCM1(-)/reactions.py b/input/kinetics/libraries/FFCM1(-)/reactions.py index 5dd91fecfc..6da1c9d47c 100644 --- a/input/kinetics/libraries/FFCM1(-)/reactions.py +++ b/input/kinetics/libraries/FFCM1(-)/reactions.py @@ -14,11 +14,28 @@ G. P. Smith, Y. Tao, and H. Wang, Foundational Fuel Chemistry Model Version 1.0 (FFCM-1), http://nanoenergy.stanford.edu/ffcm1, 2016. -Reactions that were not included: -CH(D)+O2<=>CO+OH* 1.800E+11 0.000 0.00 -H+O+M<=>OH*+M 5.450E+12 0.000 0.00 -2OH+H<=>OH*+H2O 1.450E+15 0.000 0.00 -OH*<=>OH 1.450E+06 0.000 0.00 +The following reactions involve excited CH and OH species, which currently cannot be represented in RMG. +In order to compare RMG's predictions with experimental results of excited CH or OH, +it is advised to append the following reactions to the final Chemkin file. +Note that the model generation in RMG could have been somewhat different if these reactions were to integrated as a library. +See https://github.com/ReactionMechanismGenerator/RMG-database/issues/174 for more info. + +CH+O2<=>CO+OH* 1.800E+11 0.000 0.00 +C2H+O<=>CO+CH* 2.500E+12 0.000 0.00 +C2H+O2<=>CO2+CH* 3.200E+11 0.000 1600.00 +H+O+M=>OH*+M 5.450E+12 0.000 0.00 +2OH+H=>OH*+H2O 1.450E+15 0.000 0.00 +CH*=>CH 1.850E+06 0.000 0.00 +CH*+N2<=>CH+N2 3.030E+02 3.400 -381.00 +CH*+O2<=>CH+O2 2.400E+06 2.140 -1720.00 +CH*+H2O<=>CH+H2O 5.300E+13 0.000 0.00 +CH*+H2<=>CH+H2 1.470E+14 0.000 1361.00 +CH*+CO2<=>CH+CO2 2.410E-01 4.300 -1694.00 +CH*+CO<=>CH+CO 2.440E+12 0.500 0.00 +CH*+CH4<=>CH+CH4 1.730E+13 0.000 167.00 +CH*+Ar<=>CH+Ar 1.250E+10 0.500 0.00 +CH*+He<=>CH+He 1.950E+09 0.500 0.00 +OH*=>OH 1.450E+06 0.000 0.00 OH*+N2<=>OH+N2 1.080E+11 0.500 -1238.00 OH*+O2<=>OH+O2 2.100E+12 0.500 -482.00 OH*+H2O<=>OH+H2O 5.920E+12 0.500 -861.00 @@ -476,28 +493,28 @@ entry( index = 38, - label = "CH(D) + H <=> C(T) + H2", + label = "CH + H <=> C(T) + H2", degeneracy = 1, kinetics = Arrhenius(A=(1.089e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 39, - label = "CH(D) + O <=> H + CO", + label = "CH + O <=> H + CO", degeneracy = 1, kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 40, - label = "CH(D) + OH <=> H + HCO", + label = "CH + OH <=> H + HCO", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) entry( index = 41, - label = "CH(D) + H2 <=> H + CH2(T)", + label = "CH + H2 <=> H + CH2(T)", degeneracy = 1, kinetics = Arrhenius( A = (1.612e+14, 'cm^3/(mol*s)'), @@ -509,7 +526,7 @@ entry( index = 42, - label = "CH(D) + H2 <=> CH3", + label = "CH + H2 <=> CH3", degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.13e+13, 'cm^3/(mol*s)'), n=0.15, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -529,14 +546,14 @@ entry( index = 43, - label = "CH(D) + H2O <=> H + CH2O", + label = "CH + H2O <=> H + CH2O", degeneracy = 1, kinetics = Arrhenius(A=(3.43e+12, 'cm^3/(mol*s)'), n=0, Ea=(-884, 'cal/mol'), T0=(1, 'K')), ) entry( index = 44, - label = "CH(D) + O2 <=> O + HCO", + label = "CH + O2 <=> O + HCO", degeneracy = 1, kinetics = Arrhenius( A = (1.84e+08, 'cm^3/(mol*s)'), @@ -548,7 +565,7 @@ entry( index = 45, - label = "CH(D) + O2 <=> CO2 + H", + label = "CH + O2 <=> CO2 + H", degeneracy = 1, kinetics = Arrhenius( A = (2.781e+08, 'cm^3/(mol*s)'), @@ -560,7 +577,7 @@ entry( index = 46, - label = "CH(D) + O2 <=> CO + OH", + label = "CH + O2 <=> CO + OH", degeneracy = 1, kinetics = Arrhenius( A = (1.84e+08, 'cm^3/(mol*s)'), @@ -572,7 +589,7 @@ entry( index = 47, - label = "CH(D) + O2 <=> O + H + CO", + label = "CH + O2 <=> O + H + CO", degeneracy = 1, kinetics = Arrhenius( A = (2.789e+08, 'cm^3/(mol*s)'), @@ -584,7 +601,7 @@ entry( index = 48, - label = "CH(D) + CO <=> HCCO", + label = "CH + CO <=> HCCO", degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.02e+15, 'cm^3/(mol*s)'), n=-0.4, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -604,7 +621,7 @@ entry( index = 49, - label = "CH(D) + CO2 <=> HCO + CO", + label = "CH + CO2 <=> HCO + CO", degeneracy = 1, kinetics = Arrhenius( A = (6.38e+07, 'cm^3/(mol*s)'), @@ -655,7 +672,7 @@ entry( index = 53, - label = "CH2(T) + OH <=> CH(D) + H2O", + label = "CH2(T) + OH <=> CH + H2O", degeneracy = 1, kinetics = Arrhenius( A = (863000, 'cm^3/(mol*s)'), @@ -743,7 +760,7 @@ entry( index = 62, - label = "CH2(T) + CH(D) <=> H + C2H2", + label = "CH2(T) + CH <=> H + C2H2", degeneracy = 1, kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -785,7 +802,7 @@ entry( index = 68, - label = "CH2(S) + H <=> CH(D) + H2", + label = "CH2(S) + H <=> CH + H2", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -997,7 +1014,7 @@ entry( index = 87, - label = "CH2O + CH(D) <=> H + CH2CO", + label = "CH2O + CH <=> H + CH2CO", degeneracy = 1, kinetics = Arrhenius(A=(9.64e+13, 'cm^3/(mol*s)'), n=0, Ea=(-517, 'cal/mol'), T0=(1, 'K')), ) @@ -1172,7 +1189,7 @@ entry( index = 104, - label = "CH3 + CH(D) <=> H + C2H3", + label = "CH3 + CH <=> H + C2H3", degeneracy = 1, kinetics = Arrhenius(A=(3.062e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -1504,7 +1521,7 @@ entry( index = 135, - label = "CH4 + CH(D) <=> H + C2H4", + label = "CH4 + CH <=> H + C2H4", degeneracy = 1, kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-397, 'cal/mol'), T0=(1, 'K')), ) @@ -1635,7 +1652,7 @@ entry( index = 148, - label = "CH3OH + CH(D) <=> CH3 + CH2O", + label = "CH3OH + CH <=> CH3 + CH2O", degeneracy = 1, kinetics = Arrhenius( A = (9.04e+18, 'cm^3/(mol*s)'), @@ -1737,7 +1754,7 @@ entry( index = 160, - label = "C2H + O <=> CH(D) + CO", + label = "C2H + O <=> CH + CO", degeneracy = 1, kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -1794,7 +1811,7 @@ entry( index = 166, - label = "HCCO + O <=> CH(D) + CO2", + label = "HCCO + O <=> CH + CO2", degeneracy = 1, kinetics = Arrhenius(A=(2.95e+13, 'cm^3/(mol*s)'), n=0, Ea=(1113, 'cal/mol'), T0=(1, 'K')), ) @@ -1808,7 +1825,7 @@ entry( index = 168, - label = "HCCO + CH(D) <=> CO + C2H2", + label = "HCCO + CH <=> CO + C2H2", degeneracy = 1, kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -2054,7 +2071,7 @@ entry( index = 191, - label = "CH2CO + CH(D) <=> C2H3 + CO", + label = "CH2CO + CH <=> C2H3 + CO", degeneracy = 1, kinetics = Arrhenius(A=(1.45e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -2720,7 +2737,7 @@ entry( index = 255, - label = "C2H6 + CH(D) <=> CH3 + C2H4", + label = "C2H6 + CH <=> CH3 + C2H4", degeneracy = 1, kinetics = Arrhenius( A = (1.077e+14, 'cm^3/(mol*s)'), @@ -2768,87 +2785,3 @@ ), ) -entry( - index = 260, - label = "C2H + O <=> CO + CH(Q)", - degeneracy = 1, - kinetics = Arrhenius(A=(2.50E+12, 'cm^3/(mol*s)'), n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 261, - label = "C2H + O2 <=> CO2 + CH(Q)", - degeneracy = 1, - kinetics = Arrhenius(A=(3.20E+11, 'cm^3/(mol*s)'), n = 0, Ea = (1600, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 262, - label = "CH(Q) <=> CH(D)", - degeneracy = 1, - kinetics = Arrhenius(A=(1.85E+06, 'cm^3/(mol*s)'), n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 263, - label = "CH(Q) + N2 <=> CH(D) + N2", - degeneracy = 1, - kinetics = Arrhenius(A=(3.03E+02, 'cm^3/(mol*s)'), n = 3.40, Ea = (-381, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 264, - label = "CH(Q) + O2 <=> CH(D) + O2", - degeneracy = 1, - kinetics = Arrhenius(A=(2.40E+06, 'cm^3/(mol*s)'), n = 2.14, Ea = (-1720, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 265, - label = "CH(Q) + H2O <=> CH(D) + H2O", - degeneracy = 1, - kinetics = Arrhenius(A=(5.30E+13, 'cm^3/(mol*s)'), n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 266, - label = "CH(Q) + H2 <=> CH(D) + H2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.47E+14, 'cm^3/(mol*s)'), n = 0, Ea = (1361, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 267, - label = "CH(Q) + CO2 <=> CH(D) + CO2", - degeneracy = 1, - kinetics = Arrhenius(A=(2.41E-01, 'cm^3/(mol*s)'), n = 4.30, Ea = (-1694, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 268, - label = "CH(Q) + CO <=> CH(D) + CO", - degeneracy = 1, - kinetics = Arrhenius(A=(2.44E+12, 'cm^3/(mol*s)'), n = 0.50, Ea = (0, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 269, - label = "CH(Q) + CH4 <=> CH(D) + CH4", - degeneracy = 1, - kinetics = Arrhenius(A=(1.73E+13, 'cm^3/(mol*s)'), n = 0, Ea = (167, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 270, - label = "CH(Q) + Ar <=> CH(D) + Ar", - degeneracy = 1, - kinetics = Arrhenius(A=(1.25E+10, 'cm^3/(mol*s)'), n = 0.50, Ea = (0, 'cal/mol'), T0 = (1, 'K')), -) - -entry( - index = 271, - label = "CH(Q) + He <=> CH(D) + He", - degeneracy = 1, - kinetics = Arrhenius(A=(1.95E+09, 'cm^3/(mol*s)'), n = 0.50, Ea = (0, 'cal/mol'), T0 = (1, 'K')), -) - From e24c651156538327c2c08ce5c7e173ccab33cbe6 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 24 Mar 2017 11:12:41 -0400 Subject: [PATCH 09/15] Correcting the thermo of the FFCM1(-) library for [CH] The excited state of [CH] is a doublet as well. THe thermo for CH(Q) was deleted (AdjList is wrong) It was added as a commet at the top of the file along with other species that did not make it to the library. --- input/thermo/libraries/FFCM1(-).py | 34 +++++------------------------- 1 file changed, 5 insertions(+), 29 deletions(-) diff --git a/input/thermo/libraries/FFCM1(-).py b/input/thermo/libraries/FFCM1(-).py index ae58f6cc14..2db3d9c93d 100644 --- a/input/thermo/libraries/FFCM1(-).py +++ b/input/thermo/libraries/FFCM1(-).py @@ -19,7 +19,10 @@ 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2! OH A 2Sigma+ (excited) 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3! CAS: 3352-57-6 (?) 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4! Uncertainty unknown => -1.0 - +CH* EG4/09C 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2! CH A2Delta excited state only + 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3! CAS: 3315-37-5 + 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4! Uncertainty unknown => -1.0 CH2* IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2! Methylene radical excited 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3! CAS 2465-56-7 @@ -452,7 +455,7 @@ entry( index = 15, - label = "CH(D)", + label = "CH", molecule = """ multiplicity 2 @@ -477,33 +480,6 @@ """, ) -entry( - index = 37, - label = "CH(Q)", - molecule = -""" -multiplicity 4 -1 C u3 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[3.4725,0.000426444,-1.95182e-06,3.51755e-09,-1.60436e-12,104335,1.448], Tmin=(200,'K'), Tmax=(1000,'K')), - NASAPolynomial(coeffs=[2.78221,0.00147247,-4.63436e-07,7.32736e-11,-4.19705e-15,104547,5.17421], Tmin=(1000,'K'), Tmax=(6000,'K')) - ], - Tmin = (200,'K'), - Tmax = (6000,'K'), - ), - shortDesc = u"""IU3/03""", - longDesc = -u""" -Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 -CH A2Delta excited state only -CAS 3315-37-5 -Uncertainty unknown => -1.0 -""", -) - entry( index = 16, label = "CH2(T)", From d8c50e933852fa9c9fcf5d89289bd803d84396cf Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 27 Mar 2017 14:13:08 -0400 Subject: [PATCH 10/15] Added species to FFCM-1 thermo: HOCO, CH3O2, CH3O2H, C2H5OH, CH3OCH3, CH2CH2OH, CH3CHOH, CH3CH2O,CH3OCH2, CH2OCH2, C2H3OH, C2H3O, HCCOH, C2O Also, corrected AdjList for CH3CHO: CH3CHO (index 33) now describes [CH2]C=O and the new species C2H3O (index 48) is C=C[O] --- input/thermo/libraries/FFCM1(-).py | 515 +++++++++++++++++++++++++---- 1 file changed, 449 insertions(+), 66 deletions(-) diff --git a/input/thermo/libraries/FFCM1(-).py b/input/thermo/libraries/FFCM1(-).py index 2db3d9c93d..6d8f9f5d09 100644 --- a/input/thermo/libraries/FFCM1(-).py +++ b/input/thermo/libraries/FFCM1(-).py @@ -15,74 +15,17 @@ http://nanoenergy.stanford.edu/ffcm1, 2016. Species that were not included: +Excited OH, A2Sigma+: OH* ATcT AO 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2! OH A 2Sigma+ (excited) 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3! CAS: 3352-57-6 (?) 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4! Uncertainty unknown => -1.0 + +Excited CH, A2Delta: CH* EG4/09C 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2! CH A2Delta excited state only 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3! CAS: 3315-37-5 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4! Uncertainty unknown => -1.0 -CH2* IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2! Methylene radical excited - 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3! CAS 2465-56-7 --6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 4! 429.039 +- 0.14 kJ/mol ATcT 31.01.2011 -HOCO ATcT/AC 1O 2H 1 0G 200.000 6000.000 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2! Carboxyl radical --2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3! CAS 2564-86-5 --1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4! -181.32+/-2.3 kJ/mol ATcT 31.01.201111 -CH3O2 T04/10C 1H 3O 2 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2! Methylperoxide radical --1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3! CAS: 2143-58-0 --5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4! 12.055 +- 0.9 kJ/mol AtcT 10-05-2012 -CH3O2H A 7/05C 1H 4O 2 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2! Methylperoxide --1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3! CAS: 3031-73-0 --2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4! 12.055 +- 0.9 kJ/mol AtcT 10-05-2012 -C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2! Ethanol --0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3! CAS: 64-17-5 --0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4! -234.56 +- 0.2 kJ/mol ATcT 10.05.2012 -CH3OCH3 T03/10C 2H 6O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2! Dimethyl ether --2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3! CAS: 115-10-6 --6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4! -184.02 +-0.43 kJ/mol ATcT 10.05.2012 -CH2CH2OH T05/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2! 2-Hydroxylethyl --6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3! CAS: 4422-54-2 --3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4! -25.82+- 0.6 kJ/mol ATcT 10.05.2012 -CH3CHOH T06/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2! 1-Hydroxylethyl --9.53018581E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3! CAS: 2348-46-1 --4.91943637E-08 2.01183723E-11-8.35622088E+03 8.01675700E+00-6.64945980E+03 4! -54.03 +- 4.0 kJ/mol ATcT 10.05.2012 -CH3CH2O T06/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 6.55053877E+00 1.32525511E-02-4.74726060E-06 7.64699226E-10-4.57008357E-14 2! Ethyl oxide radical --4.47191998E+03-9.61231141E+00 3.26905655E+00 9.33562904E-03 2.96317166E-05 3! CAS: 2154-50-9 --4.53411341E-08 1.88795595E-11-2.95022955E+03 1.04200942E+01-1.37951605E+03 4! -13.6 +-4.0 kJ/mol ATcT 10.05.2012 -CH3OCH2 A10/04C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2! CH2-O-CH3 radical --2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3! CAS: 16520-04-0 --2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4! -2.8 +- 1.2 kcal/mol ATcT 10.05.2012 (from MacMillen Golden 1982) -CH2OCH2 L 8/88C 2H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2! Oxirane, cyc-(CH2)2O, Ethylene oxide --0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3! CAS: 75-21-8 --0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01 0.425 4! -52.681 +- 0.425 kJ/mol ATcT 31.01.2011 -C2H3OH T03/10C 2H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 7.49818166E+00 1.03957000E-02-3.66891058E-06 5.85205827E-10-3.47373827E-14 2! Vinyl Alcohol --1.81643092E+04-1.38388104E+01 2.28758479E+00 1.97013262E-02 1.96382662E-06 3! CAS: 557-75-5 --1.94389758E-08 1.02616778E-11-1.65373421E+04 1.41333462E+01-1.49958566E+04 4! -28.85+/-2. kcal/mol ATcT 10.05.2012 -C2H3O A 1/05C 2H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2! Oxirane (ethylene oxide) radical - 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3! 31586-84-2 --8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4! No ATcT value, G3B3 +- 8 kJ/mol -HCCOH T12/09C 2H 2O 1 0G 200.000 6000.000 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2! Ethynol, Hydroxyacetylene - 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3! CAS: 32038-79-2 - 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.33 4! 92.7 +- 1.33 kJ/mol ATcT 31.01.2011 -C2O T 8/11C 2O 1 0 0G 200.000 6000.000 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 - 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2! Carbon oxide - 4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3! 12071-23-7 - 1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 1.2 4! 378.86 +/- 1.2 kJ/mol ATcT 31.01.2011 """ entry( index = 1, @@ -983,12 +926,12 @@ molecule = """ multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,S} {6,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 O u0 p2 c0 {4,D} +6 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ @@ -1099,3 +1042,443 @@ """, ) +entry( + index = 37, + label = "HOCO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u1 p0 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.92208,0.00762454,3.29884e-06,-1.07135e-08,5.11587e-12,-23028.2,11.2926], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.39206,0.00411221,-1.48195e-06,2.39875e-10,-1.43903e-14,-23860.7,-2.23529], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""ATcT/A""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Carboxyl radical +CAS 2564-86-5 +-181.32+/-2.3 kJ/mol ATcT 31.01.201111 +""", +) + +entry( + index = 38, + label = "CH3O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.9717,-0.00529357,4.77334e-05,-5.77066e-08,2.2222e-11,-129.022,2.81501], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.5553,0.00912236,-3.23852e-06,5.18714e-10,-3.08834e-14,-1035.69,-3.99159], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T04/10""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Methylperoxide radical +CAS: 2143-58-0 +12.055 +- 0.9 kJ/mol AtcT 10-05-2012 +""", +) + +entry( + index = 39, + label = "CH3O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.90541,0.0174995,5.28244e-06,-2.52827e-08,1.34368e-11,-16889.5,11.3742], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.76538,0.008615,-2.98007e-06,4.68638e-10,-2.75339e-14,-18298,-14.3993], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A 7/05""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Methylperoxide +CAS: 3031-73-0 +12.055 +- 0.9 kJ/mol AtcT 10-05-2012 +""", +) + +entry( + index = 40, + label = "C2H5OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.8587,-0.00374017,6.95554e-05,-8.86548e-08,3.51688e-11,-29996.1,4.80185], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.56244,0.0152042,-5.38968e-06,8.6225e-10,-5.12898e-14,-31525.6,-9.47302], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 8/88""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ethanol +CAS: 64-17-5 +-234.56 +- 0.2 kJ/mol ATcT 10.05.2012 +""", +) + +entry( + index = 41, + label = "CH3OCH3", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.30562,-0.00214254,5.30873e-05,-6.23147e-08,2.30731e-11,-23965.6,0.713245], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.64844,0.0163382,-5.86802e-06,9.46836e-10,-5.66504e-14,-25086.4,-5.96267], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T03/10""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Dimethyl ether +CAS: 115-10-6 +-184.02 +-0.43 kJ/mol ATcT 10.05.2012 +""", +) + +entry( + index = 42, + label = "CH2CH2OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.20954,0.00912965,2.47462e-05,-3.92946e-08,1.66541e-11,-4915.11,8.30445], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.01349,0.0120204,-4.21992e-06,6.70676e-10,-3.97135e-14,-6161.62,-8.62052], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T05/11""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +2-Hydroxylethyl +CAS: 4422-54-2 +-25.82+- 0.6 kJ/mol ATcT 10.05.2012 +""", +) + +entry( + index = 43, + label = "CH3CHOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.22283,0.00512175,3.48387e-05,-4.91944e-08,2.01184e-11,-8356.22,8.01676], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.35842,0.0124356,-4.33097e-06,6.8453e-10,-4.03713e-14,-9530.19,-6.05106], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T06/11""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +1-Hydroxylethyl +CAS: 2348-46-1 +-54.03 +- 4.0 kJ/mol ATcT 10.05.2012 +""", +) + +entry( + index = 44, + label = "CH3CH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.26906,0.00933563,2.96317e-05,-4.53411e-08,1.88796e-11,-2950.23,10.4201], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.55054,0.0132526,-4.74726e-06,7.64699e-10,-4.57008e-14,-4471.92,-9.61231], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T06/11""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ethyl oxide radical +CAS: 2154-50-9 +-13.6 +-4.0 kJ/mol ATcT 10.05.2012 +""", +) + +entry( + index = 45, + label = "CH3OCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.53195,0.00781884,1.94969e-05,-2.74538e-08,1.06521e-11,-1706.29,5.06123], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.94068,0.0129906,-4.56921e-06,7.26889e-10,-4.306e-14,-2585.04,-4.52842], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A10/04""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +CH2-O-CH3 radical +CAS: 16520-04-0 +-2.8 +- 1.2 kcal/mol ATcT 10.05.2012 (from MacMillen Golden 1982) +""", +) + +entry( + index = 46, + label = "CH2OCH2", + molecule = +""" +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 O u0 p2 c0 {1,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75905,-0.00944122,8.03097e-05,-1.00808e-07,4.00399e-11,-7560.81,7.84975], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.48876,0.0120462,-4.33369e-06,7.00283e-10,-4.19491e-14,-9180.43,-7.07996], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 8/88""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Oxirane, cyc-(CH2)2O, Ethylene oxide +CAS: 75-21-8 +-52.681 +- 0.425 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 47, + label = "C2H3OH", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T03/10""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Vinyl Alcohol +CAS: 557-75-5 +-28.85+/-2. kcal/mol ATcT 10.05.2012 +""", +) + +entry( + index = 48, + label = "C2H3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.58349,-0.00602276,6.32427e-05,-8.18541e-08,3.30445e-11,18568.1,9.59726], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.60158,0.00917614,-3.28029e-06,5.27904e-10,-3.15362e-14,17144.6,-5.47229], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A 1/05""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Oxirane (ethylene oxide) radical +31586-84-2 +No ATcT value, G3B3 +- 8 kJ/mol +""", +) + +entry( + index = 49, + label = "HCCOH", + molecule = +""" +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T12/09""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ethynol, Hydroxyacetylene +CAS: 32038-79-2 +92.7 +- 1.33 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 50, + label = "C2O", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.86278,0.0119701,-1.80851e-05,1.52778e-08,-5.20063e-12,44312.6,8.89759], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.42468,0.00185394,-5.17933e-07,6.77646e-11,-3.53315e-15,43716.1,-3.69608], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 8/11""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Carbon oxide +12071-23-7 +378.86 +/- 1.2 kJ/mol ATcT 31.01.2011 +""", +) + From 4059e0f97fe6dc4aa679a69c68000c8832d8ab87 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 21 Mar 2017 12:33:12 -0400 Subject: [PATCH 11/15] Changed spin multiplicity for CH in `CH + N2 = HCNN` in R_Add_MulBond family, index 3201 --- input/kinetics/families/R_Addition_MultipleBond/rules.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/rules.py b/input/kinetics/families/R_Addition_MultipleBond/rules.py index 422d4d41e4..d6170b6ebf 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/rules.py +++ b/input/kinetics/families/R_Addition_MultipleBond/rules.py @@ -40459,7 +40459,7 @@ entry( index = 3201, - label = "N3t_N3t;CH_quartet", + label = "N3t_N3t;CH_doublet", kinetics = ArrheniusEP( A = (3.6e+28, 'cm^3/(mol*s)'), n = -5.84, @@ -40473,6 +40473,7 @@ longDesc = u""" Added by Beat Buesser, value for reaction: CH + N2 = HCNN (B&D #24a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Here CH is in its ground state (doublet), as specified in B&D p. 221: The initially formed adduct from CH+N2 is a doublet, and there's a surface crossing to eventually form HCN + N. """, ) From 046c2f3b88ce006a89de0411b7eb796863f44711 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 27 Mar 2017 16:19:50 -0400 Subject: [PATCH 12/15] Updated AdjLists for [C] and [CH] According to FFCM-1, H298 of [CH] is 142.40 kcal/mol, while H298 of [CH*] is 209.41 kcal/mol - In GRI-Mech3.0 (and GRI-Mech3.0-N), Chernov, Naraswamy, USC-Mech-ii H298 of [CH] is 142.77, 142.49, 142.77, 142.77 kcal/mol, respectively. Therefore, in all these libraries the AdjList of [CH] was changed to the ground state (having 1 lone pair) - Dooley is based on GRI-Mech for small radicals, and was changed accordingly. - Nitrogen_Dean_Bozzelli: [CH] changed to ground state as well, see p. 221 for example - In Nitrogen_Glarborg_Gimenez_et_al and Nitrogen_Glarborg_Zhang_et_al [CH] was changed to the ground state as well. The lead was the reaction CH+N2=NCN+H cited from M.C. Lin 2000, where [CH] attaks N2 with its lone pair - in DFT_QCI_thermo, the paper by Golsdmith et al. explicitly says CH(doublet). Changed to ground state. --- input/kinetics/libraries/Dooley/C1/dictionary.txt | 8 ++++---- .../libraries/Dooley/methylformate/dictionary.txt | 8 ++++---- .../Dooley/methylformate_all_ARHEbathgas/dictionary.txt | 8 ++++---- .../Dooley/methylformate_all_N2bathgas/dictionary.txt | 8 ++++---- .../libraries/ERC-FoundationFuelv0.9/reactions.py | 3 ++- input/kinetics/libraries/GRI-Mech3.0-N/dictionary.txt | 4 ++-- input/kinetics/libraries/GRI-Mech3.0/dictionary.txt | 4 ++-- input/kinetics/libraries/GRI-Mech3.0/reactions.py | 3 +-- .../libraries/Nitrogen_Dean_and_Bozzelli/dictionary.txt | 4 ++-- .../Nitrogen_Glarborg_Gimenez_et_al/dictionary.txt | 4 ++-- .../Nitrogen_Glarborg_Zhang_et_al/dictionary.txt | 4 ++-- .../libraries/combustion_core/version2/reactions.py | 3 ++- .../libraries/combustion_core/version3/reactions.py | 1 + .../libraries/combustion_core/version4/reactions.py | 1 + .../libraries/combustion_core/version5/reactions.py | 1 + input/thermo/libraries/Chernov.py | 4 ++-- input/thermo/libraries/DFT_QCI_thermo.py | 4 ++-- input/thermo/libraries/GRI-Mech3.0-N.py | 4 ++-- input/thermo/libraries/GRI-Mech3.0.py | 4 ++-- input/thermo/libraries/USC-Mech-ii.py | 4 ++-- 20 files changed, 44 insertions(+), 40 deletions(-) diff --git a/input/kinetics/libraries/Dooley/C1/dictionary.txt b/input/kinetics/libraries/Dooley/C1/dictionary.txt index 858e119f95..36a7ada2c6 100644 --- a/input/kinetics/libraries/Dooley/C1/dictionary.txt +++ b/input/kinetics/libraries/Dooley/C1/dictionary.txt @@ -12,8 +12,8 @@ CH3OH 6 H u0 p0 c0 {2,S} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CH2OH @@ -136,8 +136,8 @@ multiplicity 2 6 H u0 p0 c0 {2,S} C -multiplicity 5 -1 C u4 p0 c0 +multiplicity 3 +1 C u2 p1 c0 CH3O2H 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} diff --git a/input/kinetics/libraries/Dooley/methylformate/dictionary.txt b/input/kinetics/libraries/Dooley/methylformate/dictionary.txt index 0cf052727c..eee7015f3d 100644 --- a/input/kinetics/libraries/Dooley/methylformate/dictionary.txt +++ b/input/kinetics/libraries/Dooley/methylformate/dictionary.txt @@ -472,8 +472,8 @@ multiplicity 2 4 H u0 p0 c0 {1,S} C -multiplicity 5 -1 C u4 p0 c0 +multiplicity 3 +1 C u2 p1 c0 C2H4O2H multiplicity 2 @@ -804,8 +804,8 @@ multiplicity 2 9 H u0 p0 c0 {3,S} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} HOCH2O2 diff --git a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/dictionary.txt b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/dictionary.txt index ff90838176..4791ce2873 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/dictionary.txt +++ b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/dictionary.txt @@ -1186,8 +1186,8 @@ C2H5CHCO 11 O u0 p2 c0 {4,D} C -multiplicity 5 -1 C u4 p0 c0 +multiplicity 3 +1 C u2 p1 c0 C2H4O2H multiplicity 2 @@ -1972,8 +1972,8 @@ ME 11 O u0 p2 c0 {3,D} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} HOCH2O2 diff --git a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/dictionary.txt b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/dictionary.txt index ff90838176..4791ce2873 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/dictionary.txt +++ b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/dictionary.txt @@ -1186,8 +1186,8 @@ C2H5CHCO 11 O u0 p2 c0 {4,D} C -multiplicity 5 -1 C u4 p0 c0 +multiplicity 3 +1 C u2 p1 c0 C2H4O2H multiplicity 2 @@ -1972,8 +1972,8 @@ ME 11 O u0 p2 c0 {3,D} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} HOCH2O2 diff --git a/input/kinetics/libraries/ERC-FoundationFuelv0.9/reactions.py b/input/kinetics/libraries/ERC-FoundationFuelv0.9/reactions.py index be3f3fdf95..c7901a3f4e 100644 --- a/input/kinetics/libraries/ERC-FoundationFuelv0.9/reactions.py +++ b/input/kinetics/libraries/ERC-FoundationFuelv0.9/reactions.py @@ -4,7 +4,8 @@ name = "ERC-FoundationFuelv0.9" shortDesc = u"Small molecule combustion kinetics by ERC" longDesc = u""" -Small molecule combustion kinetics created by Engine Research Center at University of Wisconsin. +Small molecule combustion kinetics created by Engine Research Center at University of Wisconsin. +https://www.erc.wisc.edu/ """ entry( index = 1, diff --git a/input/kinetics/libraries/GRI-Mech3.0-N/dictionary.txt b/input/kinetics/libraries/GRI-Mech3.0-N/dictionary.txt index a1e52b3c19..dad41ea25d 100644 --- a/input/kinetics/libraries/GRI-Mech3.0-N/dictionary.txt +++ b/input/kinetics/libraries/GRI-Mech3.0-N/dictionary.txt @@ -173,8 +173,8 @@ NH 2 H u0 p0 c0 {1,S} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CO diff --git a/input/kinetics/libraries/GRI-Mech3.0/dictionary.txt b/input/kinetics/libraries/GRI-Mech3.0/dictionary.txt index 4add6b996f..6e6ac8543b 100644 --- a/input/kinetics/libraries/GRI-Mech3.0/dictionary.txt +++ b/input/kinetics/libraries/GRI-Mech3.0/dictionary.txt @@ -123,8 +123,8 @@ multiplicity 3 1 C u2 p1 c0 CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CO diff --git a/input/kinetics/libraries/GRI-Mech3.0/reactions.py b/input/kinetics/libraries/GRI-Mech3.0/reactions.py index 5f3a127990..77ae15ee8b 100644 --- a/input/kinetics/libraries/GRI-Mech3.0/reactions.py +++ b/input/kinetics/libraries/GRI-Mech3.0/reactions.py @@ -15,9 +15,8 @@ University, The University of Texas at Austin, and SRI International. http://combustion.berkeley.edu/gri-mech/ - - """ + entry( index = 1, label = "O + H2 <=> H + OH", diff --git a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/dictionary.txt b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/dictionary.txt index e4816c72ce..68a7853a95 100644 --- a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/dictionary.txt +++ b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/dictionary.txt @@ -226,8 +226,8 @@ CH3NH2 7 H u0 p0 c0 {2,S} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} N2O diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/dictionary.txt b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/dictionary.txt index 31ab7811d8..1e878ac2d0 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/dictionary.txt +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/dictionary.txt @@ -712,8 +712,8 @@ HOCN 4 N u0 p1 c0 {2,T} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CH2OH diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/dictionary.txt b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/dictionary.txt index 91669caabb..b88a9809f0 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/dictionary.txt +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/dictionary.txt @@ -510,8 +510,8 @@ CH2O 4 O u0 p2 c0 {1,D} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CH3ONO2 diff --git a/input/kinetics/libraries/combustion_core/version2/reactions.py b/input/kinetics/libraries/combustion_core/version2/reactions.py index 050dbf5792..f1eed7bc42 100644 --- a/input/kinetics/libraries/combustion_core/version2/reactions.py +++ b/input/kinetics/libraries/combustion_core/version2/reactions.py @@ -4,7 +4,8 @@ name = "combustion_core/version2" shortDesc = u"" longDesc = u""" -2nd version of core combustion mechanisms developed at Leeds University +2nd version of core combustion mechanisms developed at Leeds University +http://mcm.leeds.ac.uk/MCM/ """ entry( index = 1, diff --git a/input/kinetics/libraries/combustion_core/version3/reactions.py b/input/kinetics/libraries/combustion_core/version3/reactions.py index f7e8cdf7a9..80de6e2f7a 100644 --- a/input/kinetics/libraries/combustion_core/version3/reactions.py +++ b/input/kinetics/libraries/combustion_core/version3/reactions.py @@ -5,6 +5,7 @@ shortDesc = u"" longDesc = u""" 3rd version of core combustion mechanisms developed at Leeds University +http://mcm.leeds.ac.uk/MCM/ """ entry( index = 1, diff --git a/input/kinetics/libraries/combustion_core/version4/reactions.py b/input/kinetics/libraries/combustion_core/version4/reactions.py index c7631588f9..ac3382d6bc 100644 --- a/input/kinetics/libraries/combustion_core/version4/reactions.py +++ b/input/kinetics/libraries/combustion_core/version4/reactions.py @@ -5,6 +5,7 @@ shortDesc = u"" longDesc = u""" 4th version of core combustion mechanisms developed at Leeds University +http://mcm.leeds.ac.uk/MCM/ """ entry( index = 1, diff --git a/input/kinetics/libraries/combustion_core/version5/reactions.py b/input/kinetics/libraries/combustion_core/version5/reactions.py index eaecc02d8b..1e0abea196 100644 --- a/input/kinetics/libraries/combustion_core/version5/reactions.py +++ b/input/kinetics/libraries/combustion_core/version5/reactions.py @@ -5,6 +5,7 @@ shortDesc = u"" longDesc = u""" 5th version of core combustion mechanisms developed at Leeds University +http://mcm.leeds.ac.uk/MCM/ """ entry( index = 1, diff --git a/input/thermo/libraries/Chernov.py b/input/thermo/libraries/Chernov.py index 73c8a1f3f9..b6789c8e0d 100644 --- a/input/thermo/libraries/Chernov.py +++ b/input/thermo/libraries/Chernov.py @@ -558,8 +558,8 @@ label = "CH", molecule = """ -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} """, thermo = NASA( diff --git a/input/thermo/libraries/DFT_QCI_thermo.py b/input/thermo/libraries/DFT_QCI_thermo.py index ad6e20e94d..c12ed9a92d 100644 --- a/input/thermo/libraries/DFT_QCI_thermo.py +++ b/input/thermo/libraries/DFT_QCI_thermo.py @@ -36,8 +36,8 @@ label = "CH", molecule = """ -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} """, thermo = ThermoData( diff --git a/input/thermo/libraries/GRI-Mech3.0-N.py b/input/thermo/libraries/GRI-Mech3.0-N.py index 45c7171a24..29e2285ec9 100644 --- a/input/thermo/libraries/GRI-Mech3.0-N.py +++ b/input/thermo/libraries/GRI-Mech3.0-N.py @@ -346,8 +346,8 @@ label = "CH", molecule = """ -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} """, thermo = ThermoData( diff --git a/input/thermo/libraries/GRI-Mech3.0.py b/input/thermo/libraries/GRI-Mech3.0.py index f5b5212b68..c5b828f83e 100644 --- a/input/thermo/libraries/GRI-Mech3.0.py +++ b/input/thermo/libraries/GRI-Mech3.0.py @@ -251,8 +251,8 @@ label = "CH", molecule = """ -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} """, thermo = NASA( diff --git a/input/thermo/libraries/USC-Mech-ii.py b/input/thermo/libraries/USC-Mech-ii.py index 551271198a..2ccc636dad 100644 --- a/input/thermo/libraries/USC-Mech-ii.py +++ b/input/thermo/libraries/USC-Mech-ii.py @@ -322,8 +322,8 @@ label = "CH", molecule = """ -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} """, thermo = NASA( From 50c2f90a46ba4956ede522dce14d11586354edd4 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 28 Mar 2017 10:48:31 -0400 Subject: [PATCH 13/15] Changed [CH] representation in combustion_core and ERC-FFv0.9 kinetic libraries to its ground state No specific representation for [CH] was found in these libraries sources, hence ground state (i.e., 1 lone pair) is assumed (the original AdjList represented the excited state) --- .../kinetics/libraries/ERC-FoundationFuelv0.9/dictionary.txt | 4 ++-- .../libraries/combustion_core/version2/dictionary.txt | 4 ++-- .../libraries/combustion_core/version3/dictionary.txt | 4 ++-- .../libraries/combustion_core/version4/dictionary.txt | 4 ++-- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/input/kinetics/libraries/ERC-FoundationFuelv0.9/dictionary.txt b/input/kinetics/libraries/ERC-FoundationFuelv0.9/dictionary.txt index 21bac7cd1c..ff85601dd1 100644 --- a/input/kinetics/libraries/ERC-FoundationFuelv0.9/dictionary.txt +++ b/input/kinetics/libraries/ERC-FoundationFuelv0.9/dictionary.txt @@ -103,8 +103,8 @@ multiplicity 2 4 H u0 p0 c0 {1,S} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CO diff --git a/input/kinetics/libraries/combustion_core/version2/dictionary.txt b/input/kinetics/libraries/combustion_core/version2/dictionary.txt index fa0d96bcc0..47f85b1cdb 100644 --- a/input/kinetics/libraries/combustion_core/version2/dictionary.txt +++ b/input/kinetics/libraries/combustion_core/version2/dictionary.txt @@ -118,8 +118,8 @@ multiplicity 2 6 H u0 p0 c0 {2,S} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CO diff --git a/input/kinetics/libraries/combustion_core/version3/dictionary.txt b/input/kinetics/libraries/combustion_core/version3/dictionary.txt index 8a8a57fdbe..823a0bdc24 100644 --- a/input/kinetics/libraries/combustion_core/version3/dictionary.txt +++ b/input/kinetics/libraries/combustion_core/version3/dictionary.txt @@ -219,8 +219,8 @@ multiplicity 2 13 H u0 p0 c0 {4,S} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CO diff --git a/input/kinetics/libraries/combustion_core/version4/dictionary.txt b/input/kinetics/libraries/combustion_core/version4/dictionary.txt index 7ff41f2ec9..522b2e1f2a 100644 --- a/input/kinetics/libraries/combustion_core/version4/dictionary.txt +++ b/input/kinetics/libraries/combustion_core/version4/dictionary.txt @@ -134,8 +134,8 @@ multiplicity 2 6 H u0 p0 c0 {2,S} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CO From a0314192c44ce8fbf2965bd5aaee923894d6a15c Mon Sep 17 00:00:00 2001 From: KEHANG Date: Wed, 5 Apr 2017 09:45:56 -0400 Subject: [PATCH 14/15] remove the forbidden structure of CH since now doublet is the agreed ground state --- input/forbiddenStructures.py | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index f0e3484e71..a976bf2952 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -94,20 +94,6 @@ """, ) -entry( - label = "CH_doublet", - group = -""" -1 C u1 p1 {2,S} -2 H u0 {1,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - entry( label = "C8H7S2J", group = From 229556be7cc7041efdbee2f1b281dbf6554fbfd5 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Sun, 29 Apr 2018 23:40:07 -0400 Subject: [PATCH 15/15] Update RMG-database version number to 2.1.1 --- meta.yaml | 2 +- setup.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/meta.yaml b/meta.yaml index d1700265cc..f7392c21ea 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,7 +1,7 @@ # For conda build package: name: rmgdatabase - version: "2.1.0" + version: "2.1.1" source: path: . diff --git a/setup.py b/setup.py index 03d18e827c..7a8b420dd5 100644 --- a/setup.py +++ b/setup.py @@ -44,7 +44,7 @@ # Initiate the build and/or installation setup(name='RMG-database', - version='2.1.0', + version='2.1.1', description='Reaction Mechanism Generator Database', author='William H. Green and the RMG Team', author_email='rmg_dev@mit.edu',