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Fix group definitions in Intra_R_Add_Endocyclic #6

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Merged
merged 4 commits into from
Aug 23, 2012
Merged

Fix group definitions in Intra_R_Add_Endocyclic #6

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80086c4
Fixes to group Intra_R_Add_Endocyclic definitions
faribas May 9, 2012
ade7b95
Replace arrheniusHigh with arrheniusLow in ThirdBody reactions.
faribas Aug 20, 2012
8e9bf57
Correct units in ThirdBody and Pressure-dependent reactions
faribas Aug 20, 2012
d37ea13
Removed deceptive longDesc comment from Glarborg/C2
faribas Aug 20, 2012
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10 changes: 5 additions & 5 deletions input/kinetics/families/Intra_R_Add_Endocyclic/groups.py
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Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@
label = "multiplebond_intra",
group =
"""
1 *2 {Cd,Ct,CO} 0 {2,{D,T}}
1 *2 {Cd,Cdd,Ct,CO} 0 {2,{D,T}}
2 *3 {Cd,Cdd,Ct,Od} 0 {1,{D,T}}
""",
kinetics = None,
Expand Down Expand Up @@ -892,10 +892,10 @@
group =
"""
1 *1 Cd 1 {2,D}
2 *4 Cd 0 {1,D} {3,S}
3 *5 R!H 0 {2,S} {4,D}
4 *2 {Cd,Ct,CO} 0 {3,D} {5,{D,T}}
5 *3 {Cd,Cdd,Ct,Od} 0 {4,{D,T}}
2 *4 Cd 0 {1,D}, {3,S}
3 *5 {R!H} 0 {2,S}, {4,D}
4 *2 Cdd 0 {3,D}, {5,D}
5 *3 {Cd,Od} 0 {4,D}
""",
kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([79133.7,5560.64,1112.32,376.427,95.3385,41.1592,12.9781,7.09405],"s^-1")),
reference = None,
Expand Down
38 changes: 19 additions & 19 deletions input/kinetics/libraries/Dooley/C1.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5903,7 +5903,7 @@
""",
degeneracy = 1,
kinetics = ThirdBody(
arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(4.577e+19,"cm^3/(mol*s)"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
),
reference = None,
Expand Down Expand Up @@ -5942,7 +5942,7 @@
""",
degeneracy = 1,
kinetics = ThirdBody(
arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(6.165e+15,"cm^6/(mol^2*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
),
reference = None,
Expand Down Expand Up @@ -5976,7 +5976,7 @@
""",
degeneracy = 1,
kinetics = ThirdBody(
arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(4.714e+18,"cm^6/(mol^2*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75},
),
reference = None,
Expand Down Expand Up @@ -6010,7 +6010,7 @@
""",
degeneracy = 1,
kinetics = ThirdBody(
arrheniusHigh = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(3.8e+22,"cm^6/(mol^2*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38},
),
reference = None,
Expand Down Expand Up @@ -6047,7 +6047,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(1.475e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(6.366e+20,"cm^3/(mol*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(6.366e+20,"cm^6/(mol^2*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1),
efficiencies = {"C(=O)=O": 3.8, "O": 11, "[C]=O": 1.9, "[H][H]": 2, "[O][O]": 0.78},
alpha = 0.8,
T3 = (1e-30,"K"),
Expand Down Expand Up @@ -6086,7 +6086,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(2.951e+14,"s^-1"), n=0, Ea=(48430,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(1.202e+17,"s^-1"), n=0, Ea=(45500,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(1.202e+17,"cm^3/(mol*s)"), n=0, Ea=(45500,"cal/mol"), T0=1),
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.64, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.64},
alpha = 0.5,
T3 = (1e-30,"K"),
Expand Down Expand Up @@ -6131,7 +6131,7 @@
degeneracy = 1,
kinetics = Lindemann(
arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2384,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(1.55e+24,"cm^3/(mol*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(1.55e+24,"cm^6/(mol^2*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1),
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.87, "[C]=O": 1.9, "[H][H]": 2.5},
),
reference = None,
Expand Down Expand Up @@ -6167,7 +6167,7 @@
""",
degeneracy = 1,
kinetics = ThirdBody(
arrheniusHigh = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(4.7485e+11,"cm^3/(mol*s)"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5},
),
reference = None,
Expand Down Expand Up @@ -6203,7 +6203,7 @@
""",
degeneracy = 1,
kinetics = ThirdBody(
arrheniusHigh = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(3.3e+39,"cm^3/(mol*s)"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
),
reference = None,
Expand Down Expand Up @@ -6240,7 +6240,7 @@
""",
degeneracy = 1,
kinetics = ThirdBody(
arrheniusHigh = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(3.1e+45,"cm^3/(mol*s)"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
),
reference = None,
Expand Down Expand Up @@ -6276,7 +6276,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(2.277e+15,"cm^3/(mol*s)"), n=-0.69, Ea=(174.86,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(8.054e+31,"cm^3/(mol*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(8.054e+31,"cm^6/(mol^2*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1),
efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2},
alpha = 0,
T3 = (570,"K"),
Expand Down Expand Up @@ -6315,7 +6315,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(1.27e+16,"cm^3/(mol*s)"), n=-0.63, Ea=(383,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(2.477e+33,"cm^3/(mol*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(2.477e+33,"cm^6/(mol^2*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1),
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2},
alpha = 0.783,
T3 = (74,"K"),
Expand Down Expand Up @@ -6355,7 +6355,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(2.79e+18,"cm^3/(mol*s)"), n=-1.43, Ea=(1330,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(4e+36,"cm^3/(mol*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(4e+36,"cm^6/(mol^2*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1),
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2},
alpha = 0.412,
T3 = (195,"K"),
Expand Down Expand Up @@ -6396,7 +6396,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(1.055e+12,"cm^3/(mol*s)"), n=0.5, Ea=(86,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(4.36e+31,"cm^3/(mol*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(4.36e+31,"cm^6/(mol^2*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1),
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2},
alpha = 0.6,
T3 = (100,"K"),
Expand Down Expand Up @@ -6437,7 +6437,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(2.43e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1),
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2},
alpha = 0.7,
T3 = (100,"K"),
Expand Down Expand Up @@ -6477,7 +6477,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(4.82e+17,"cm^3/(mol*s)"), n=-1.16, Ea=(1145,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(1.88e+38,"cm^3/(mol*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(1.88e+38,"cm^6/(mol^2*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1),
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2},
alpha = 0.6027,
T3 = (208,"K"),
Expand Down Expand Up @@ -6516,7 +6516,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(2.5e+16,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(3.2e+27,"cm^3/(mol*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(3.2e+27,"cm^6/(mol^2*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1),
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2},
alpha = 0.68,
T3 = (78,"K"),
Expand Down Expand Up @@ -6558,7 +6558,7 @@
degeneracy = 1,
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.5, Ea=(4510,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(2.69e+33,"cm^3/(mol*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1),
arrheniusLow = Arrhenius(A=(2.69e+33,"cm^6/(mol^2*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1),
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2},
alpha = 0.5907,
T3 = (275,"K"),
Expand Down Expand Up @@ -6591,7 +6591,7 @@
""",
degeneracy = 1,
kinetics = ThirdBody(
arrheniusHigh = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
arrheniusLow = Arrhenius(A=(9e+12,"cm^3/(mol*s)"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0},
),
reference = None,
Expand Down
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