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

ReactionMechanismGenerator · Oct 16, 2024 · ff289cc · ff289cc
1 parent cc0ecdb
commit ff289cc
Showing 1 changed file with 107 additions and 40 deletions.
diff --git a/input/kinetics/libraries/JetSurF2.0/reactions.py b/input/kinetics/libraries/JetSurF2.0/reactions.py
@@ -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(
@@ -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(
@@ -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(
@@ -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(
@@ -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(
@@ -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(
@@ -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
+""",
+)