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faribasfaribas
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Replace arrheniusHigh with arrheniusLow in ThirdBody reactions.
Third body reactions are all in their low pressure limit when they depend on the collider concentration. This change was made in RMG-Py in ReactionMechanismGenerator/RMG-Py@2ea6522 See issue #7
1 parent 80086c4 commit ade7b95

16 files changed

Lines changed: 120 additions & 120 deletions

‎input/kinetics/libraries/Dooley/C1.py‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -5903,7 +5903,7 @@
59035903
""",
59045904
degeneracy = 1,
59055905
kinetics = ThirdBody(
5906-
arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
5906+
arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
59075907
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
59085908
),
59095909
reference = None,
@@ -5942,7 +5942,7 @@
59425942
""",
59435943
degeneracy = 1,
59445944
kinetics = ThirdBody(
5945-
arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
5945+
arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
59465946
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
59475947
),
59485948
reference = None,
@@ -5976,7 +5976,7 @@
59765976
""",
59775977
degeneracy = 1,
59785978
kinetics = ThirdBody(
5979-
arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
5979+
arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
59805980
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75},
59815981
),
59825982
reference = None,
@@ -6010,7 +6010,7 @@
60106010
""",
60116011
degeneracy = 1,
60126012
kinetics = ThirdBody(
6013-
arrheniusHigh = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
6013+
arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
60146014
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38},
60156015
),
60166016
reference = None,
@@ -6167,7 +6167,7 @@
61676167
""",
61686168
degeneracy = 1,
61696169
kinetics = ThirdBody(
6170-
arrheniusHigh = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
6170+
arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
61716171
efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5},
61726172
),
61736173
reference = None,
@@ -6203,7 +6203,7 @@
62036203
""",
62046204
degeneracy = 1,
62056205
kinetics = ThirdBody(
6206-
arrheniusHigh = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
6206+
arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
62076207
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
62086208
),
62096209
reference = None,
@@ -6240,7 +6240,7 @@
62406240
""",
62416241
degeneracy = 1,
62426242
kinetics = ThirdBody(
6243-
arrheniusHigh = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
6243+
arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
62446244
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
62456245
),
62466246
reference = None,
@@ -6591,7 +6591,7 @@
65916591
""",
65926592
degeneracy = 1,
65936593
kinetics = ThirdBody(
6594-
arrheniusHigh = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
6594+
arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
65956595
efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0},
65966596
),
65976597
reference = None,

‎input/kinetics/libraries/Dooley/methylformate.py‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -31448,7 +31448,7 @@
3144831448
""",
3144931449
degeneracy = 1,
3145031450
kinetics = ThirdBody(
31451-
arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
31451+
arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
3145231452
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
3145331453
),
3145431454
reference = None,
@@ -31487,7 +31487,7 @@
3148731487
""",
3148831488
degeneracy = 1,
3148931489
kinetics = ThirdBody(
31490-
arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
31490+
arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
3149131491
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
3149231492
),
3149331493
reference = None,
@@ -31521,7 +31521,7 @@
3152131521
""",
3152231522
degeneracy = 1,
3152331523
kinetics = ThirdBody(
31524-
arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
31524+
arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
3152531525
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75},
3152631526
),
3152731527
reference = None,
@@ -31555,7 +31555,7 @@
3155531555
""",
3155631556
degeneracy = 1,
3155731557
kinetics = ThirdBody(
31558-
arrheniusHigh = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
31558+
arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
3155931559
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38},
3156031560
),
3156131561
reference = None,
@@ -31712,7 +31712,7 @@
3171231712
""",
3171331713
degeneracy = 1,
3171431714
kinetics = ThirdBody(
31715-
arrheniusHigh = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
31715+
arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
3171631716
efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5},
3171731717
),
3171831718
reference = None,
@@ -31748,7 +31748,7 @@
3174831748
""",
3174931749
degeneracy = 1,
3175031750
kinetics = ThirdBody(
31751-
arrheniusHigh = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
31751+
arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
3175231752
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
3175331753
),
3175431754
reference = None,
@@ -31785,7 +31785,7 @@
3178531785
""",
3178631786
degeneracy = 1,
3178731787
kinetics = ThirdBody(
31788-
arrheniusHigh = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
31788+
arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
3178931789
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
3179031790
),
3179131791
reference = None,
@@ -32136,7 +32136,7 @@
3213632136
""",
3213732137
degeneracy = 1,
3213832138
kinetics = ThirdBody(
32139-
arrheniusHigh = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
32139+
arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
3214032140
efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0},
3214132141
),
3214232142
reference = None,

‎input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -73386,7 +73386,7 @@
7338673386
""",
7338773387
degeneracy = 1,
7338873388
kinetics = ThirdBody(
73389-
arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
73389+
arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
7339073390
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
7339173391
),
7339273392
reference = None,
@@ -73425,7 +73425,7 @@
7342573425
""",
7342673426
degeneracy = 1,
7342773427
kinetics = ThirdBody(
73428-
arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
73428+
arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
7342973429
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
7343073430
),
7343173431
reference = None,
@@ -73463,7 +73463,7 @@
7346373463
""",
7346473464
degeneracy = 1,
7346573465
kinetics = ThirdBody(
73466-
arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
73466+
arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
7346773467
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75},
7346873468
),
7346973469
reference = None,
@@ -73501,7 +73501,7 @@
7350173501
""",
7350273502
degeneracy = 1,
7350373503
kinetics = ThirdBody(
73504-
arrheniusHigh = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
73504+
arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
7350573505
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38},
7350673506
),
7350773507
reference = None,
@@ -73672,7 +73672,7 @@
7367273672
""",
7367373673
degeneracy = 1,
7367473674
kinetics = ThirdBody(
73675-
arrheniusHigh = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
73675+
arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
7367673676
efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5},
7367773677
),
7367873678
reference = None,
@@ -73753,7 +73753,7 @@
7375373753
""",
7375473754
degeneracy = 1,
7375573755
kinetics = ThirdBody(
73756-
arrheniusHigh = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
73756+
arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
7375773757
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
7375873758
),
7375973759
reference = None,
@@ -73790,7 +73790,7 @@
7379073790
""",
7379173791
degeneracy = 1,
7379273792
kinetics = ThirdBody(
73793-
arrheniusHigh = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
73793+
arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
7379473794
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
7379573795
),
7379673796
reference = None,
@@ -74271,7 +74271,7 @@
7427174271
""",
7427274272
degeneracy = 1,
7427374273
kinetics = ThirdBody(
74274-
arrheniusHigh = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
74274+
arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
7427574275
efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0},
7427674276
),
7427774277
reference = None,

‎input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -73386,7 +73386,7 @@
7338673386
""",
7338773387
degeneracy = 1,
7338873388
kinetics = ThirdBody(
73389-
arrheniusHigh = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
73389+
arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
7339073390
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
7339173391
),
7339273392
reference = None,
@@ -73425,7 +73425,7 @@
7342573425
""",
7342673426
degeneracy = 1,
7342773427
kinetics = ThirdBody(
73428-
arrheniusHigh = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
73428+
arrheniusLow = Arrhenius(A=(6.165e+15,"cm^3/(mol*s)"), n=-0.5, Ea=(0,"cal/mol"), T0=(1,"K")),
7342973429
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0},
7343073430
),
7343173431
reference = None,
@@ -73463,7 +73463,7 @@
7346373463
""",
7346473464
degeneracy = 1,
7346573465
kinetics = ThirdBody(
73466-
arrheniusHigh = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
73466+
arrheniusLow = Arrhenius(A=(4.714e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
7346773467
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.75, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.75},
7346873468
),
7346973469
reference = None,
@@ -73501,7 +73501,7 @@
7350173501
""",
7350273502
degeneracy = 1,
7350373503
kinetics = ThirdBody(
73504-
arrheniusHigh = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
73504+
arrheniusLow = Arrhenius(A=(3.8e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
7350573505
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.38, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.38},
7350673506
),
7350773507
reference = None,
@@ -73671,7 +73671,7 @@
7367173671
""",
7367273672
degeneracy = 1,
7367373673
kinetics = ThirdBody(
73674-
arrheniusHigh = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
73674+
arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
7367573675
efficiencies = {"C(=O)=O": 3.8, "O": 6, "[C]=O": 1.9, "[H][H]": 2.5},
7367673676
),
7367773677
reference = None,
@@ -73752,7 +73752,7 @@
7375273752
""",
7375373753
degeneracy = 1,
7375473754
kinetics = ThirdBody(
73755-
arrheniusHigh = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
73755+
arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
7375673756
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
7375773757
),
7375873758
reference = None,
@@ -73789,7 +73789,7 @@
7378973789
""",
7379073790
degeneracy = 1,
7379173791
kinetics = ThirdBody(
73792-
arrheniusHigh = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
73792+
arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
7379373793
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.7, "[C]=O": 1.9, "[H][H]": 2.5},
7379473794
),
7379573795
reference = None,
@@ -74270,7 +74270,7 @@
7427074270
""",
7427174271
degeneracy = 1,
7427274272
kinetics = ThirdBody(
74273-
arrheniusHigh = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
74273+
arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
7427474274
efficiencies = {"C(=O)=O": 0, "O": 0, "[Ar]": 0, "[C]=O": 0},
7427574275
),
7427674276
reference = None,

‎input/kinetics/libraries/GRI-HCO.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -78,7 +78,7 @@
7878
""",
7979
degeneracy = 1,
8080
kinetics = ThirdBody(
81-
arrheniusHigh = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")),
81+
arrheniusLow = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")),
8282
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 0, "[C]=O": 1.5, "[H][H]": 2},
8383
),
8484
reference = None,

‎input/kinetics/libraries/GRI-Mech3.0.py‎

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -7478,7 +7478,7 @@
74787478
""",
74797479
degeneracy = 1,
74807480
kinetics = ThirdBody(
7481-
arrheniusHigh = Arrhenius(A=(1.2e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
7481+
arrheniusLow = Arrhenius(A=(1.2e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
74827482
efficiencies = {"C": 2, "C(=O)=O": 3.6, "CC": 3, "O": 15.4, "[Ar]": 0.83, "[C]=O": 1.75, "[H][H]": 2.4},
74837483
),
74847484
reference = None,
@@ -7512,7 +7512,7 @@
75127512
""",
75137513
degeneracy = 1,
75147514
kinetics = ThirdBody(
7515-
arrheniusHigh = Arrhenius(A=(5e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
7515+
arrheniusLow = Arrhenius(A=(5e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
75167516
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2},
75177517
),
75187518
reference = None,
@@ -7548,7 +7548,7 @@
75487548
""",
75497549
degeneracy = 1,
75507550
kinetics = ThirdBody(
7551-
arrheniusHigh = Arrhenius(A=(2.8e+18,"cm^3/(mol*s)"), n=-0.86, Ea=(0,"cal/mol"), T0=(1,"K")),
7551+
arrheniusLow = Arrhenius(A=(2.8e+18,"cm^3/(mol*s)"), n=-0.86, Ea=(0,"cal/mol"), T0=(1,"K")),
75527552
efficiencies = {"C(=O)=O": 1.5, "CC": 1.5, "N#N": 0, "O": 0, "[Ar]": 0, "[C]=O": 0.75, "[O][O]": 0},
75537553
),
75547554
reference = None,
@@ -7583,7 +7583,7 @@
75837583
""",
75847584
degeneracy = 1,
75857585
kinetics = ThirdBody(
7586-
arrheniusHigh = Arrhenius(A=(1e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
7586+
arrheniusLow = Arrhenius(A=(1e+18,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
75877587
efficiencies = {"C": 2, "C(=O)=O": 0, "CC": 3, "O": 0, "[Ar]": 0.63, "[H][H]": 0},
75887588
),
75897589
reference = None,
@@ -7617,7 +7617,7 @@
76177617
""",
76187618
degeneracy = 1,
76197619
kinetics = ThirdBody(
7620-
arrheniusHigh = Arrhenius(A=(2.2e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
7620+
arrheniusLow = Arrhenius(A=(2.2e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
76217621
efficiencies = {"C": 2, "CC": 3, "O": 3.65, "[Ar]": 0.38, "[H][H]": 0.73},
76227622
),
76237623
reference = None,
@@ -7653,7 +7653,7 @@
76537653
""",
76547654
degeneracy = 1,
76557655
kinetics = ThirdBody(
7656-
arrheniusHigh = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")),
7656+
arrheniusLow = Arrhenius(A=(1.87e+17,"s^-1"), n=-1, Ea=(17000,"cal/mol"), T0=(1,"K")),
76577657
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 0, "[C]=O": 1.5, "[H][H]": 2},
76587658
),
76597659
reference = None,

‎input/kinetics/libraries/Glarborg/C0.py‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -821,7 +821,7 @@
821821
""",
822822
degeneracy = 1,
823823
kinetics = ThirdBody(
824-
arrheniusHigh = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
824+
arrheniusLow = Arrhenius(A=(7e+17,"cm^3/(mol*s)"), n=-1, Ea=(0,"cal/mol"), T0=(1,"K")),
825825
efficiencies = {"N#N": 0, "O": 0, "[H][H]": 0},
826826
),
827827
reference = None,
@@ -855,7 +855,7 @@
855855
""",
856856
degeneracy = 1,
857857
kinetics = ThirdBody(
858-
arrheniusHigh = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")),
858+
arrheniusLow = Arrhenius(A=(6.2e+16,"cm^3/(mol*s)"), n=-0.6, Ea=(0,"cal/mol"), T0=(1,"K")),
859859
efficiencies = {"O": 5},
860860
),
861861
reference = None,
@@ -890,7 +890,7 @@
890890
""",
891891
degeneracy = 1,
892892
kinetics = ThirdBody(
893-
arrheniusHigh = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")),
893+
arrheniusLow = Arrhenius(A=(1.9e+13,"cm^3/(mol*s)"), n=0, Ea=(-1788,"cal/mol"), T0=(1,"K")),
894894
efficiencies = {"N#N": 1.5, "O": 10, "[O][O]": 1.5},
895895
),
896896
reference = None,
@@ -924,7 +924,7 @@
924924
""",
925925
degeneracy = 1,
926926
kinetics = ThirdBody(
927-
arrheniusHigh = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
927+
arrheniusLow = Arrhenius(A=(4.5e+22,"cm^3/(mol*s)"), n=-2, Ea=(0,"cal/mol"), T0=(1,"K")),
928928
efficiencies = {"O": 12, "[Ar]": 0.38, "[H][H]": 0.73},
929929
),
930930
reference = None,

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