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RMG-database v2.1.1 release
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@mliu49
mliu49 committed Apr 30, 2018
2 parents 00cb618 + 229556b commit 4baf2dd
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14 changes: 0 additions & 14 deletions input/forbiddenStructures.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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 =
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3 changes: 2 additions & 1 deletion input/kinetics/families/R_Addition_MultipleBond/rules.py
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Expand Up @@ -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,
Expand All @@ -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.
""",
)

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12 changes: 9 additions & 3 deletions ...libraries/KlippensteinH2O2/dictionary.txt → .../libraries/BurkeH2O2inArHe/dictionary.txt
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Expand Up @@ -26,14 +26,20 @@ H2O
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 u0 p2 c0 {2,S} {3,S}
2 O u1 p2 c0 {1,S}
3 H u0 p0 c0 {1,S}
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

279 changes: 279 additions & 0 deletions input/kinetics/libraries/BurkeH2O2inArHe/reactions.py
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#!/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""",
)

45 changes: 45 additions & 0 deletions input/kinetics/libraries/BurkeH2O2inN2/dictionary.txt
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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

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