Skip to content

Commit 8e9bf57

Browse files
faribasfaribas
committed
Correct units in ThirdBody and Pressure-dependent reactions
Replace arrhenius coefficient unit 'cm^3/(mol*s)' with 'cm^6/(mol*s)' and 's^-1' with 'cm^3/(mol*s)' in ThirdBody reactions See issue #7
1 parent ade7b95 commit 8e9bf57

17 files changed

Lines changed: 300 additions & 300 deletions

‎input/kinetics/libraries/Dooley/C1.py‎

Lines changed: 19 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -5903,7 +5903,7 @@
59035903
""",
59045904
degeneracy = 1,
59055905
kinetics = ThirdBody(
5906-
arrheniusLow = Arrhenius(A=(4.577e+19,"s^-1"), n=-1.4, Ea=(104380,"cal/mol"), T0=(1,"K")),
5906+
arrheniusLow = Arrhenius(A=(4.577e+19,"cm^3/(mol*s)"), 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-
arrheniusLow = 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^6/(mol^2*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-
arrheniusLow = 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^6/(mol^2*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-
arrheniusLow = 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^6/(mol^2*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,
@@ -6047,7 +6047,7 @@
60476047
degeneracy = 1,
60486048
kinetics = Troe(
60496049
arrheniusHigh = Arrhenius(A=(1.475e+12,"cm^3/(mol*s)"), n=0.6, Ea=(0,"cal/mol"), T0=(1,"K")),
6050-
arrheniusLow = Arrhenius(A=(6.366e+20,"cm^3/(mol*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1),
6050+
arrheniusLow = Arrhenius(A=(6.366e+20,"cm^6/(mol^2*s)"), n=-1.72, Ea=(524.8,"cal/mol"), T0=1),
60516051
efficiencies = {"C(=O)=O": 3.8, "O": 11, "[C]=O": 1.9, "[H][H]": 2, "[O][O]": 0.78},
60526052
alpha = 0.8,
60536053
T3 = (1e-30,"K"),
@@ -6086,7 +6086,7 @@
60866086
degeneracy = 1,
60876087
kinetics = Troe(
60886088
arrheniusHigh = Arrhenius(A=(2.951e+14,"s^-1"), n=0, Ea=(48430,"cal/mol"), T0=(1,"K")),
6089-
arrheniusLow = Arrhenius(A=(1.202e+17,"s^-1"), n=0, Ea=(45500,"cal/mol"), T0=1),
6089+
arrheniusLow = Arrhenius(A=(1.202e+17,"cm^3/(mol*s)"), n=0, Ea=(45500,"cal/mol"), T0=1),
60906090
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.64, "[C]=O": 1.9, "[H][H]": 2.5, "[He]": 0.64},
60916091
alpha = 0.5,
60926092
T3 = (1e-30,"K"),
@@ -6131,7 +6131,7 @@
61316131
degeneracy = 1,
61326132
kinetics = Lindemann(
61336133
arrheniusHigh = Arrhenius(A=(1.8e+10,"cm^3/(mol*s)"), n=0, Ea=(2384,"cal/mol"), T0=(1,"K")),
6134-
arrheniusLow = Arrhenius(A=(1.55e+24,"cm^3/(mol*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1),
6134+
arrheniusLow = Arrhenius(A=(1.55e+24,"cm^6/(mol^2*s)"), n=-2.79, Ea=(4191,"cal/mol"), T0=1),
61356135
efficiencies = {"C(=O)=O": 3.8, "O": 12, "[Ar]": 0.87, "[C]=O": 1.9, "[H][H]": 2.5},
61366136
),
61376137
reference = None,
@@ -6167,7 +6167,7 @@
61676167
""",
61686168
degeneracy = 1,
61696169
kinetics = ThirdBody(
6170-
arrheniusLow = Arrhenius(A=(4.7485e+11,"s^-1"), n=0.659, Ea=(14874,"cal/mol"), T0=(1,"K")),
6170+
arrheniusLow = Arrhenius(A=(4.7485e+11,"cm^3/(mol*s)"), 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-
arrheniusLow = Arrhenius(A=(3.3e+39,"s^-1"), n=-6.3, Ea=(99900,"cal/mol"), T0=(1,"K")),
6206+
arrheniusLow = Arrhenius(A=(3.3e+39,"cm^3/(mol*s)"), 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-
arrheniusLow = Arrhenius(A=(3.1e+45,"s^-1"), n=-8, Ea=(97510,"cal/mol"), T0=(1,"K")),
6243+
arrheniusLow = Arrhenius(A=(3.1e+45,"cm^3/(mol*s)"), 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,
@@ -6276,7 +6276,7 @@
62766276
degeneracy = 1,
62776277
kinetics = Troe(
62786278
arrheniusHigh = Arrhenius(A=(2.277e+15,"cm^3/(mol*s)"), n=-0.69, Ea=(174.86,"cal/mol"), T0=(1,"K")),
6279-
arrheniusLow = Arrhenius(A=(8.054e+31,"cm^3/(mol*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1),
6279+
arrheniusLow = Arrhenius(A=(8.054e+31,"cm^6/(mol^2*s)"), n=-3.75, Ea=(981.6,"cal/mol"), T0=1),
62806280
efficiencies = {"C(=O)=O": 3, "O": 5, "[C]=O": 2},
62816281
alpha = 0,
62826282
T3 = (570,"K"),
@@ -6315,7 +6315,7 @@
63156315
degeneracy = 1,
63166316
kinetics = Troe(
63176317
arrheniusHigh = Arrhenius(A=(1.27e+16,"cm^3/(mol*s)"), n=-0.63, Ea=(383,"cal/mol"), T0=(1,"K")),
6318-
arrheniusLow = Arrhenius(A=(2.477e+33,"cm^3/(mol*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1),
6318+
arrheniusLow = Arrhenius(A=(2.477e+33,"cm^6/(mol^2*s)"), n=-4.76, Ea=(2440,"cal/mol"), T0=1),
63196319
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2},
63206320
alpha = 0.783,
63216321
T3 = (74,"K"),
@@ -6355,7 +6355,7 @@
63556355
degeneracy = 1,
63566356
kinetics = Troe(
63576357
arrheniusHigh = Arrhenius(A=(2.79e+18,"cm^3/(mol*s)"), n=-1.43, Ea=(1330,"cal/mol"), T0=(1,"K")),
6358-
arrheniusLow = Arrhenius(A=(4e+36,"cm^3/(mol*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1),
6358+
arrheniusLow = Arrhenius(A=(4e+36,"cm^6/(mol^2*s)"), n=-5.92, Ea=(3140,"cal/mol"), T0=1),
63596359
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2},
63606360
alpha = 0.412,
63616361
T3 = (195,"K"),
@@ -6396,7 +6396,7 @@
63966396
degeneracy = 1,
63976397
kinetics = Troe(
63986398
arrheniusHigh = Arrhenius(A=(1.055e+12,"cm^3/(mol*s)"), n=0.5, Ea=(86,"cal/mol"), T0=(1,"K")),
6399-
arrheniusLow = Arrhenius(A=(4.36e+31,"cm^3/(mol*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1),
6399+
arrheniusLow = Arrhenius(A=(4.36e+31,"cm^6/(mol^2*s)"), n=-4.65, Ea=(5080,"cal/mol"), T0=1),
64006400
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2},
64016401
alpha = 0.6,
64026402
T3 = (100,"K"),
@@ -6437,7 +6437,7 @@
64376437
degeneracy = 1,
64386438
kinetics = Troe(
64396439
arrheniusHigh = Arrhenius(A=(2.43e+12,"cm^3/(mol*s)"), n=0.515, Ea=(50,"cal/mol"), T0=(1,"K")),
6440-
arrheniusLow = Arrhenius(A=(4.66e+41,"cm^3/(mol*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1),
6440+
arrheniusLow = Arrhenius(A=(4.66e+41,"cm^6/(mol^2*s)"), n=-7.44, Ea=(14080,"cal/mol"), T0=1),
64416441
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2},
64426442
alpha = 0.7,
64436443
T3 = (100,"K"),
@@ -6477,7 +6477,7 @@
64776477
degeneracy = 1,
64786478
kinetics = Troe(
64796479
arrheniusHigh = Arrhenius(A=(4.82e+17,"cm^3/(mol*s)"), n=-1.16, Ea=(1145,"cal/mol"), T0=(1,"K")),
6480-
arrheniusLow = Arrhenius(A=(1.88e+38,"cm^3/(mol*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1),
6480+
arrheniusLow = Arrhenius(A=(1.88e+38,"cm^6/(mol^2*s)"), n=-6.36, Ea=(5040,"cal/mol"), T0=1),
64816481
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[C]=O": 1.5, "[H][H]": 2},
64826482
alpha = 0.6027,
64836483
T3 = (208,"K"),
@@ -6516,7 +6516,7 @@
65166516
degeneracy = 1,
65176517
kinetics = Troe(
65186518
arrheniusHigh = Arrhenius(A=(2.5e+16,"cm^3/(mol*s)"), n=-0.8, Ea=(0,"cal/mol"), T0=(1,"K")),
6519-
arrheniusLow = Arrhenius(A=(3.2e+27,"cm^3/(mol*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1),
6519+
arrheniusLow = Arrhenius(A=(3.2e+27,"cm^6/(mol^2*s)"), n=-3.14, Ea=(1230,"cal/mol"), T0=1),
65206520
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2},
65216521
alpha = 0.68,
65226522
T3 = (78,"K"),
@@ -6558,7 +6558,7 @@
65586558
degeneracy = 1,
65596559
kinetics = Troe(
65606560
arrheniusHigh = Arrhenius(A=(8.1e+11,"cm^3/(mol*s)"), n=0.5, Ea=(4510,"cal/mol"), T0=(1,"K")),
6561-
arrheniusLow = Arrhenius(A=(2.69e+33,"cm^3/(mol*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1),
6561+
arrheniusLow = Arrhenius(A=(2.69e+33,"cm^6/(mol^2*s)"), n=-5.11, Ea=(7095,"cal/mol"), T0=1),
65626562
efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "O": 6, "[Ar]": 0.7, "[C]=O": 1.5, "[H][H]": 2},
65636563
alpha = 0.5907,
65646564
T3 = (275,"K"),
@@ -6591,7 +6591,7 @@
65916591
""",
65926592
degeneracy = 1,
65936593
kinetics = ThirdBody(
6594-
arrheniusLow = Arrhenius(A=(9e+12,"s^-1"), n=0, Ea=(600,"cal/mol"), T0=(1,"K")),
6594+
arrheniusLow = Arrhenius(A=(9e+12,"cm^3/(mol*s)"), 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,

0 commit comments

Comments
 (0)