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Corrected CH2 & CH2* species for reactions in JetSurF2.0 #650

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Corrected CH2 & CH2* species for reactions in JetSurF2.0 #650

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147 changes: 107 additions & 40 deletions input/kinetics/libraries/JetSurF2.0/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -585,12 +585,12 @@
label = "CH2 + O <=> HCO + H",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
arrhenius = [
Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
],
),
kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)

entry(
Expand All @@ -617,13 +617,12 @@
index = 51,
label = "CH2 + H2 <=> H + CH3",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
arrhenius = [
Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(7230, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
],
),
kinetics = Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)

entry(
Expand Down Expand Up @@ -937,13 +936,12 @@
index = 81,
label = "CH3 + OH <=> CH2 + H2O",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
arrhenius = [
Arrhenius(A=(5.6e+07, 'cm^3/(mol*s)'), n=1.6, Ea=(5420, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2.501e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
],
),
kinetics = Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)

entry(
Expand Down Expand Up @@ -1018,13 +1016,12 @@
index = 91,
label = "CH3 + CH2 <=> C2H4 + H",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
arrhenius = [
Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(-570, 'cal/mol'), T0=(1, 'K')),
],
),
kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)

entry(
Expand Down Expand Up @@ -1256,13 +1253,12 @@
index = 115,
label = "CH4 + CH2 <=> CH3 + CH3",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
arrhenius = [
Arrhenius(A=(2.46e+06, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-570, 'cal/mol'), T0=(1, 'K')),
],
),
kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)

entry(
Expand Down Expand Up @@ -2507,12 +2503,12 @@
label = "C2H4 + CH2 <=> aC3H5 + H",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
arrhenius = [
Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6000, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
],
),
kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), comment="""Estimated"""),
longDesc =
"""
Originally from reaction library: Unclassified
Estimated
""",
)

entry(
Expand Down Expand Up @@ -22102,3 +22098,74 @@
kinetics = Arrhenius(A=(4.5e+15, 'cm^3/(mol*s)'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""The chemkin file reaction is C2H + O2 => CH* + CO2""",
)
entry(
index = 2137,
label = "CH3 + OH <=> CH2* + H2O",
degeneracy = 1.0,
kinetics = Arrhenius(A=(2.501e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)

entry(
index = 2138,
label = "CH2* + H2 <=> CH3 + H",
degeneracy = 1.0,
kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)

entry(
index = 2139,
label = "CH3 + CH2* <=> C2H4 + H",
degeneracy = 1.0,
kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)

entry(
index = 2140,
label = "C2H4 + CH2* <=> aC3H5 + H",
degeneracy = 1.0,
kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Estimated"""),
longDesc =
"""
Originally from reaction library: Unclassified
Estimated
""",
)

entry(
index = 2141,
label = "CH4 + CH2* <=> CH3 + CH3",
degeneracy = 1.0,
kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)

entry(
index = 2142,
label = "CH2* + O <=> HCO + H",
degeneracy = 1.0,
kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""GRI"""),
longDesc =
"""
Originally from reaction library: Unclassified
GRI
""",
)