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Merge pull request #601 from ReactionMechanismGenerator/ph2o2
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Corrections for primaryH2O2
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@kspieks
kspieks authored Dec 9, 2022
2 parents 74bc6bb + 4017afc commit bd13190
Showing 1 changed file with 103 additions and 97 deletions.
200 changes: 103 additions & 97 deletions input/kinetics/libraries/primaryH2O2/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -13,15 +13,67 @@

entry(
index = 1,
label = "H + O2 + H <=> H2 + O2",
label = "H + H <=> H2",
kinetics = ThirdBody(
arrheniusLow=Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.0, Ea=(0, 'cal/mol'), T0=(1, 'K'),
Tmin=(77, 'K'), Tmax=(5000, 'K')),
efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 0.0, '[H]': 0.0, '[H][H]': 0.0, '[O][O]': 0.0, 'O': 14.3}),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1a""",
)

entry(
index = 2,
label = "H + H + O2 <=> H2 + O2",
kinetics = Arrhenius(A=(8.80e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
Tmax=(3000, 'K')),
shortDesc = u"""[Konnov2019]""",
longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 1""",
)

entry(
index = 2,
index = 3,
label = "H2 + Ar <=> H + H + Ar",
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 = 4,
label = "H2 + He <=> H + H + He",
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 = 5,
label = "H + H + H2 <=> H2 + H2",
kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5),n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'),
Tmin=(50, 'K'), Tmax=(5000, 'K')),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1b""",
)

entry(
index = 6,
label = "H + H + N2 <=> H2 + N2",
kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'),
Tmin=(77, 'K'), Tmax=(2000, 'K')),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""",
)

entry(
index = 7,
label = "H + H + H <=> H2 + H",
kinetics = Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'),
Tmax=(5000, 'K')),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1d""",
)

entry(
index = 8,
label = "H + O2 + H <=> OH + OH",
kinetics = Arrhenius(A=(4.00e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
Tmax=(3000, 'K')),
Expand All @@ -30,25 +82,63 @@
)

entry(
index = 3,
label = "H + O2 + O <=> OH + O2",
index = 9,
label = "O + H <=> OH",
kinetics = ThirdBody(
arrheniusLow=Arrhenius(A=(6.75e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2950, 'K'),
Tmax=(3700, 'K')),
efficiencies={'O': 5.0, '[H][H]': 2.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75, '[O][O]': 0.0}),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 3
The efficiency for H2O was taken from Konnov 2015, other collider efficiencies were taken from Curran 10.1016/j.combustflame.2015.09.014
Note that in the Curran library th efficiency for O2 was 12, her for consistency we remain with
the Konnov recommendation of collision efficiency for O2 of 5.
""",
)

entry(
index = 10,
label = "H + O + O2 <=> OH + O2",
kinetics = Arrhenius(A=(7.35e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
Tmax=(3000, 'K')),
shortDesc = u"""[Konnov2019]""",
longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 3""",
)

entry(
index = 4,
label = "H + O2 + OH <=> H2O + O2",
index = 11,
label = "H2O <=> H + OH",
kinetics = ThirdBody(
arrheniusLow=Arrhenius( A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'),
Tmin=(300, 'K'), Tmax=(3400, 'K')),
efficiencies={'N#N': 2.0, 'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 0.0, '[C-]#[O+]': 1.9, 'O=C=O': 3.8}),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4a
Note that in Konnov2015 the collision efficiency for O2 was 1.5, but Konnov2019 updated the rate
for the specific collider (see reaction index 13). THerefore, an efficiency of 0 was given here for O2.""",
)

entry(
index = 12,
label = "H2O + H2O <=> H + OH + H2O",
kinetics = Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
Tmax=(3400, 'K')),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4b
Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006)""",
)

entry(
index = 13,
label = "H + OH + O2 <=> H2O + O2",
kinetics = Arrhenius(A=(2.56e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
Tmax=(3000, 'K')),
shortDesc = u"""[Konnov2019]""",
longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 4""",
)

entry(
index = 5,
index = 14,
label = "H + O2 <=> HO2",
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(4.66e+12, 'cm^3/(mol*s)', '*|/', 1.2), n=0.44, Ea=(0, 'cal/mol'), Tmin=(300, 'K'),
Expand All @@ -63,7 +153,7 @@
)

entry(
index = 6,
index = 15,
label = "H + O2 <=> OH + O",
kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K'), Tmin=(1100, 'K'),
Tmax=(3370, 'K')),
Expand All @@ -73,7 +163,7 @@
)

entry(
index = 7,
index = 16,
label = "OH + OH <=> H2O + O",
kinetics = Arrhenius(A=(2.668e+06,'cm^3/(mol*s)', '*|/', 1.4), n=1.82, Ea=(-1647, 'cal/mol'), T0=(1, 'K'),
Tmin=(200, 'K'), Tmax=(2000, 'K')),
Expand All @@ -82,7 +172,7 @@
)

entry(
index = 8,
index = 17,
label = "OH + HO2 <=> H2O + O2",
kinetics = Arrhenius(A=(2.14e+06, 'cm^3/(mol*s)', '*|/', 2), n=1.65, Ea = (2180, 'cal/mol'), Tmin=(200, 'K'),
Tmax=(2500, 'K')),
Expand All @@ -91,59 +181,7 @@
)

entry(
index = 9,
label = "H + H <=> H2",
kinetics = ThirdBody(
arrheniusLow=Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.0, Ea=(0, 'cal/mol'), T0=(1, 'K'),
Tmin=(77, 'K'), Tmax=(5000, 'K')),
efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 0.0, '[H]': 0.0, '[H][H]': 0.0, 'O': 14.3}),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1a""",
)

entry(
index = 10,
label = "H2 + Ar <=> H + H + Ar",
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 = 11,
label = "H2 + He <=> H + H + He",
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 = 12,
label = "H + H + H2 <=> H2 + H2",
kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5),n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'),
Tmin=(50, 'K'), Tmax=(5000, 'K')),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1b""",
)

entry(
index = 13,
label = "H + H + N2 <=> H2 + N2",
kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'),
Tmin=(77, 'K'), Tmax=(2000, 'K')),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""",
)

entry(
index = 14,
label = "H + H + H <=> H2 + H",
kinetics = Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'),
Tmax=(5000, 'K')),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1d""",
)

entry(
index = 15,
index = 18,
label = "O + O <=> O2",
kinetics = ThirdBody(
arrheniusLow=Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
Expand All @@ -155,51 +193,19 @@
)

entry(
index = 16,
index = 19,
label = "O + O + Ar <=> O2 + Ar",
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 = 17,
index = 20,
label = "O + O + He <=> O2 + He",
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 = 18,
label = "O + H <=> OH",
kinetics = ThirdBody(
arrheniusLow=Arrhenius(A=(6.75e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2950, 'K'),
Tmax=(3700, 'K')),
efficiencies={'O': 5.0, '[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75}),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 3""",
)

entry(
index = 19,
label = "H2O <=> H + OH",
kinetics = ThirdBody(
arrheniusLow=Arrhenius( A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'),
Tmin=(300, 'K'), Tmax=(3400, 'K')),
efficiencies={'N#N': 2.0, 'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 1.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8}),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4a""",
)

entry(
index = 20,
label = "H2O + H2O <=> H + OH + H2O",
kinetics = Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
Tmax=(3400, 'K')),
shortDesc = u"""[Konnov2015]""",
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4b
Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006)""",
)

entry(
index = 21,
label = "H2O + O <=> H + HO2",
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