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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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8ce96b6
Corrected CH2 & CH2* species for reactions in JetSurF2.0
PoojaNem May 21, 2024
b3414f2
JetSurF2.0: complete the CH2/CH2* split and drop stale duplicate flags
alongd Aug 12, 2026
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138 changes: 80 additions & 58 deletions input/kinetics/libraries/JetSurF2.0/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -485,7 +485,6 @@
index = 41,
label = "CH + H2 <=> CH2 + H",
degeneracy = 1,
duplicate = True,
kinetics = Arrhenius(
A = (1.107e+08, 'cm^3/(mol*s)'),
n = 1.79,
Expand Down Expand Up @@ -584,26 +583,16 @@
index = 48,
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')),
shortDesc = u"""GRI""",
)

entry(
index = 49,
label = "CH2 + OH <=> CH2O + H",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
arrhenius = [
Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(3e+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=(0, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""GRI""",
)

entry(
Expand All @@ -617,13 +606,8 @@
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')),
shortDesc = u"""GRI""",
)

entry(
Expand Down Expand Up @@ -706,7 +690,6 @@
index = 61,
label = "CH2* + H <=> CH + H2",
degeneracy = 1,
duplicate = True,
kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
)

Expand Down Expand Up @@ -937,13 +920,8 @@
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')),
shortDesc = u"""GRI""",
)

entry(
Expand Down Expand Up @@ -1018,13 +996,8 @@
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')),
shortDesc = u"""GRI""",
)

entry(
Expand Down Expand Up @@ -1256,13 +1229,8 @@
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')),
shortDesc = u"""GRI""",
)

entry(
Expand Down Expand Up @@ -1559,13 +1527,8 @@
index = 151,
label = "C2H2 + CH2 <=> C3H3 + H",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
arrhenius = [
Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6620, 'cal/mol'), T0=(1, 'K')),
Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
],
),
kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6620, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""97WAN/FRE""",
)

entry(
Expand Down Expand Up @@ -2506,13 +2469,8 @@
index = 244,
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')),
shortDesc = u"""Estimated""",
)

entry(
Expand Down Expand Up @@ -22102,3 +22060,67 @@
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,
kinetics = Arrhenius(A=(2.501e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""GRI""",
)

entry(
index = 2138,
label = "CH2* + H2 <=> CH3 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""GRI""",
)

entry(
index = 2139,
label = "CH3 + CH2* <=> C2H4 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(-570, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""GRI""",
)

entry(
index = 2140,
label = "C2H4 + CH2* <=> aC3H5 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""Estimated""",
)

entry(
index = 2141,
label = "CH4 + CH2* <=> CH3 + CH3",
degeneracy = 1,
kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-570, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""GRI""",
)

entry(
index = 2142,
label = "CH2* + O <=> HCO + H",
degeneracy = 1,
kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""GRI""",
)

entry(
index = 2143,
label = "CH2* + OH <=> CH2O + H",
degeneracy = 1,
kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""GRI""",
)

entry(
index = 2144,
label = "C2H2 + CH2* <=> C3H3 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""97WAN/FRE""",
)
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