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Merge pull request #168 from ReactionMechanismGenerator/BurkeH2O2
BurkeH2O2 libraries with bath gas dependency
2 parents 902e4f7 + 9d929fe commit 38deee7

6 files changed

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input/kinetics/libraries/KlippensteinH2O2/dictionary.txt renamed to input/kinetics/libraries/BurkeH2O2inArHe/dictionary.txt

Lines changed: 9 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -26,14 +26,20 @@ H2O
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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Ar
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1 Ar u0 p4 c0
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2932
HO2
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multiplicity 2
31-
1 O u0 p2 c0 {2,S} {3,S}
32-
2 O u1 p2 c0 {1,S}
33-
3 H u0 p0 c0 {1,S}
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1 O u1 p2 c0 {2,S}
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2 O u0 p2 c0 {1,S} {3,S}
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3 H u0 p0 c0 {2,S}
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O2
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multiplicity 3
3740
1 O u1 p2 c0 {2,S}
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2 O u1 p2 c0 {1,S}
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He
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1 He u0 p1 c0
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‎input/kinetics/libraries/BurkeH2O2inArHe/reactions.py‎

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#!/usr/bin/env python
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# encoding: utf-8
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name = "BurkeH2O2inArHe"
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shortDesc = u"Library for H2 combustion by Burke et al."
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longDesc = u"""
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Comprehensive H2/O2 kinetic model for high-pressure combustion
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M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein
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International Journal of Chemical Kinetics
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Volume 44, Issue 7, pages 444–474, July 2012
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DOI: 10.1002/kin.20603
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In this version of the library, the reaction H+O2(+M)=HO2(+M)
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takes the form reccomended by the authors for the case of
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Ar or He as the main bath gas.
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"""
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entry(
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index = 1,
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label = "H + O2 <=> O + OH",
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degeneracy = 1,
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kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K')),
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shortDesc = u"""Hong et al., Proc. Comb. Inst. 33:309-316 (2011)""",
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)
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entry(
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index = 2,
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label = "O + H2 <=> H + OH",
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degeneracy = 1,
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duplicate = True,
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kinetics = MultiArrhenius(
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arrhenius = [
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Arrhenius(A=(3.818e+12, 'cm^3/(mol*s)'), n=0, Ea=(7948, 'cal/mol'), T0=(1, 'K')),
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Arrhenius(A=(8.792e+14, 'cm^3/(mol*s)'), n=0, Ea=(19170, 'cal/mol'), T0 = (1, 'K')),
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],
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),
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shortDesc = u"""Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992)""",
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)
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entry(
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index = 3,
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label = "H2 + OH <=> H2O + H",
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degeneracy = 1,
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kinetics = Arrhenius(A=(2.16e+08, 'cm^3/(mol*s)'), n=1.51, Ea=(3430, 'cal/mol'), T0 = (1, 'K')),
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shortDesc = u"""Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)""",
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)
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entry(
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index = 4,
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label = "OH + OH <=> O + H2O",
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degeneracy = 1,
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kinetics = Arrhenius(A=(33400, 'cm^3/(mol*s)'), n=2.42, Ea=(-1930, 'cal/mol'), T0=(1, 'K')),
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shortDesc = u"""Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992)""",
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)
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entry(
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index = 5,
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label = "H2 <=> H + H",
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degeneracy = 1,
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kinetics = ThirdBody(
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arrheniusLow = Arrhenius(A=(4.577e+19, 'cm^3/(mol*s)'), n=-1.40, Ea=(104380, 'cal/mol'), T0 = (1, 'K')),
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efficiencies = {'[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0, '[He]': 0},
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),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 6,
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label = "H2 + Ar <=> H + H + Ar",
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degeneracy = 1,
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kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 7,
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label = "H2 + He <=> H + H + He",
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degeneracy = 1,
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kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 8,
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label = "O + O <=> O2",
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degeneracy = 1,
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kinetics = ThirdBody(
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arrheniusLow = Arrhenius(A=(6.165e+15, 'cm^6/(mol^2*s)'), n=-0.50, Ea = (0, 'cal/mol'),T0 = (1, 'K')),
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efficiencies = {'[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0, '[He]': 0},
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),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 9,
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label = "O + O + Ar <=> O2 + Ar",
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degeneracy = 1,
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kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 10,
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label = "O + O + He <=> O2 + He",
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degeneracy = 1,
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kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 11,
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label = "O + H <=> OH",
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degeneracy = 1,
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kinetics = ThirdBody(
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arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')),
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efficiencies = {'[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75},
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),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 12,
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label = "H2O <=> H + OH",
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degeneracy = 1,
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kinetics = ThirdBody(
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arrheniusLow = Arrhenius(A=(6.064e+27, 'cm^3/(mol*s)'), n=-3.322, Ea=(120790, 'cal/mol'), T0 = (1, 'K')),
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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},
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),
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shortDesc = u"""Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)""",
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longDesc =
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u"""
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Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)
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Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106 (2002)
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Efficiencies for CO and CO2 taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004)
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""",
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)
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entry(
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index = 13,
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label = "H2O + H2O <=> H + OH + H2O",
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degeneracy = 1,
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kinetics = Arrhenius(A=(1.006e+26, 'cm^3/(mol*s)'), n = -2.44, Ea = (120180, 'cal/mol'), T0 = (1, 'K')),
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shortDesc = u"""Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)""",
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)
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entry(
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index = 14,
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label = "H + O2 <=> HO2",
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degeneracy = 1,
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kinetics = Troe(
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arrheniusHigh = Arrhenius(A=(4.65084e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0 = (1, 'K')),
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arrheniusLow = Arrhenius(A=(9.042e+19, 'cm^6/(mol^2*s)'), n = -1.50, Ea = (492.2, 'cal/mol'), T0 = (1, 'K')),
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alpha = 0.5,
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T3 = (1e-30, 'K'),
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T1 = (1e+30, 'K'),
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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},
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),
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shortDesc = u"""MAIN BATH GAS IS Ar or He""",
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longDesc =
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u"""
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High-pressure limit from Troe, Proc. Comb. Inst. 28:1463-1469 (2000)
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Low-pressure limit from Michael et al., J. Phys. Chem. A 106:5297-5313
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Centering factors from Fernandes et al., Phys. Chem. Chem. Phys. 10:4313-4321 (2008)
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""",
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)
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entry(
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index = 15,
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label = "HO2 + H <=> H2 + O2",
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degeneracy = 1,
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kinetics = Arrhenius(A=(2.75e+06, 'cm^3/(mol*s)'), n = 2.09, Ea = (-1451, 'cal/mol'), T0 = (1, 'K')),
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shortDesc = u"""Michael et al., Proc. Comb. Inst. 28:1471 (2000)""",
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longDesc =
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u"""
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Scaled by 0.75
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Originally: 3.659E+06 2.09 -1.451E+03
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""",
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)
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entry(
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index = 16,
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label = "HO2 + H <=> OH + OH",
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degeneracy = 1,
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kinetics = Arrhenius(A=(7.079e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), T0=(1, 'K')),
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shortDesc = u"""Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999)""",
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)
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entry(
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index = 17,
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label = "HO2 + O <=> O2 + OH",
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degeneracy = 1,
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kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n = 1, Ea = (-723.93, 'cal/mol'), T0 = (1, 'K')),
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shortDesc = u"""Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002)""",
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longDesc =
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u"""
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Scaled by 0.60
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Originally: 4.750E+10 1.00 -7.2393E+02
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""",
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)
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entry(
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index = 18,
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label = "HO2 + OH <=> H2O + O2",
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degeneracy = 1,
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kinetics = Arrhenius(A=(2.89e+13, 'cm^3/(mol*s)'), n=0, Ea=(-497, 'cal/mol'), T0=(1, 'K')),
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shortDesc = u"""Keyser, J. Phys. Chem. 92:1193 (1988)""",
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)
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entry(
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index = 19,
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label = "HO2 + HO2 <=> H2O2 + O2",
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degeneracy = 1,
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duplicate = True,
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kinetics = MultiArrhenius(
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arrhenius = [
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Arrhenius(A=(4.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(11982, 'cal/mol'), T0=(1, 'K')),
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Arrhenius(A=(1.3e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1629.3, 'cal/mol'), T0 = (1, 'K')),
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],
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),
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shortDesc = u"""Hippler et al., J. Chem. Phys. 93:1755 (1990)""",
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)
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entry(
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index = 20,
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label = "H2O2 <=> OH + OH",
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degeneracy = 1,
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kinetics = Troe(
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arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')),
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arrheniusLow = Arrhenius(A=(2.49e+24, 'cm^3/(mol*s)'), n=-2.3, Ea=(48749, 'cal/mol'), T0=(1, 'K')),
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alpha = 0.43,
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T3 = (1e-30, 'K'),
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T1 = (1e+30, 'K'),
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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},
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),
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shortDesc = u"""Troe, Combust. Flame, 158:594-601 (2011)""",
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longDesc =
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u"""
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Rate constant is for Ar
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Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004)
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""",
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)
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entry(
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index = 21,
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label = "H2O2 + H <=> H2O + OH",
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degeneracy = 1,
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kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(3970, 'cal/mol'), T0=(1, 'K')),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 22,
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label = "H2O2 + H <=> HO2 + H2",
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degeneracy = 1,
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kinetics = Arrhenius(A=(4.82e+13, 'cm^3/(mol*s)'), n=0, Ea=(7950, 'cal/mol'), T0=(1, 'K')),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 23,
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label = "H2O2 + O <=> OH + HO2",
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degeneracy = 1,
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kinetics = Arrhenius(A=(9.55e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')),
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shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
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)
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entry(
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index = 24,
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label = "H2O2 + OH <=> HO2 + H2O",
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degeneracy = 1,
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duplicate = True,
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kinetics = MultiArrhenius(
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arrhenius = [
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Arrhenius(A=(1.74e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')),
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Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')),
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],
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),
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shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718–5727""",
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)
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‎input/kinetics/libraries/BurkeH2O2inN2/dictionary.txt‎

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H2O2
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1 O u0 p2 c0 {2,S} {3,S}
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2 O u0 p2 c0 {1,S} {4,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {2,S}
6+
7+
OH
8+
multiplicity 2
9+
1 O u1 p2 c0 {2,S}
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2 H u0 p0 c0 {1,S}
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12+
H2
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1 H u0 p0 c0 {2,S}
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2 H u0 p0 c0 {1,S}
15+
16+
H
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multiplicity 2
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1 H u1 p0 c0
19+
20+
O
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multiplicity 3
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1 O u2 p2 c0
23+
24+
H2O
25+
1 O u0 p2 c0 {2,S} {3,S}
26+
2 H u0 p0 c0 {1,S}
27+
3 H u0 p0 c0 {1,S}
28+
29+
Ar
30+
1 Ar u0 p4 c0
31+
32+
HO2
33+
multiplicity 2
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1 O u1 p2 c0 {2,S}
35+
2 O u0 p2 c0 {1,S} {3,S}
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3 H u0 p0 c0 {2,S}
37+
38+
O2
39+
multiplicity 3
40+
1 O u1 p2 c0 {2,S}
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2 O u1 p2 c0 {1,S}
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He
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1 He u0 p1 c0
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