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added Yushi's modifications to H_Abstraction database

thanks to Richard for helping me resolve Windows line ending issues; e-mail from Yushi describing changes appears below:

Hi Greg and all,

I've just modified rateLibrary.txt file in H_abstraction family.

Modification:
The rate parameter in reaction 142-156 was not per H expression.
I've just divided A by number of H atoms.

>Greg

Please push attached files to following location!!

Location:
"%RMG%"\databases\RMG_database\kinetics_groups\H_Abstraction

Thank you!!

Yushi Suzuki

(Changes made to library.py and output by Richard West <rwest@mit.edu>)
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commit 9eee9194582d1709b48c6bedbe4e5f3982e5dc56 1 parent 7200171
gmagoon gmagoon authored committed
32 input/RMG_database/kinetics_groups/H_Abstraction/comments.rst
View
@@ -883,6 +883,8 @@ Richard West. (Updated accordingly).
These numbers reported by Curran et al. were apparently taken from
N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206
+Rate expression is changed to per H.(divided by 3)
+Yushi Suzuki
---
143
@@ -898,6 +900,10 @@ Verified by Karma James
These numbers reported by Curran et al. were apparently taken from
N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206
+
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
+
---
144
---
@@ -922,6 +928,10 @@ pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical
Verified by Karma James
+Rate expression is changed to per H.(divided by 9)
+Yushi Suzuki
+
+
---
146
---
@@ -933,6 +943,9 @@ pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical
Verified by Karma James
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
+
---
147
---
@@ -944,6 +957,12 @@ pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical
Verified by Karma James
+This rate parameter actually comes from following new mechanism for PRF.
+
+https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/prf_2d_mech.txt
+
+Yushi Suzuki
+
---
148
---
@@ -953,6 +972,8 @@ Rate expressions for H atom abstraction from fuels.
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a)
Verified by Karma James
+Rate expression is changed to per H.(divided by 9)
+Yushi Suzuki
---
149
@@ -964,6 +985,8 @@ pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical
Verified by Karma James
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
---
150
@@ -986,6 +1009,8 @@ pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical
Verified by Karma James
+Rate expression is changed to per H.(divided by 9)
+Yushi Suzuki
---
152
@@ -997,6 +1022,8 @@ pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical
Verified by Karma James
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
---
153
@@ -1009,6 +1036,7 @@ pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical
Verified by Karma James
+
---
154
---
@@ -1019,6 +1047,8 @@ pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical
Verified by Karma James
+Rate expression is changed to per H.(divided by 9)
+Yushi Suzuki
---
155
@@ -1030,6 +1060,8 @@ pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical
Verified by Karma James
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
---
156
106 input/RMG_database/kinetics_groups/H_Abstraction/library.py
View
@@ -13,6 +13,7 @@
Generated on 7th April 2010 at 17:08
Generated on 22nd June 2010 at 11:22
+Generated on 22nd June 2010 at 12:28
"""
reaction_family_name = "H_Abstraction"
@@ -35,7 +36,7 @@
//f01_intermolecular_HA
//No. XH Y_rad Temp. A n a E0 DA Dn Da DE0 Rank Comments
-//142. C/H3/Cs O_pri_rad 300-1500 2.63E+07 1.80 0 0.278 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+//142. C/H3/Cs O_pri_rad 300-1500 2.92E+06 1.80 0 0.278 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
//208. Cd_pri CO_birad 300-2500 3.78E+13 0 0 90.62 *5.0 0 0 0 4 Tsang [89] literature review.
//213. Cd/H/NonDeC H_rad 300-2500 2.37E+00 0 0 7.31 *5.0 0 0 0 4 Tsang [93] literature review.
//214. Cd/H/NonDeC C_methyl 300-2500 3.8E-01 0 0 5.98 *100.0 0 0 0 4 Tsang [93] literature review.
@@ -4958,7 +4959,7 @@
1 *3 O 1 {2,S}
2 H 0 {1,S}
""",
- kf = Arrhenius(A=(1.78E+07,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(5.93E+06,A_UNITS,"+-",0.0),
n=(1.80,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(1.431,E_UNITS,"+-",0.0)
@@ -4966,7 +4967,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "142",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X
@@ -4981,8 +4982,11 @@
These numbers reported by Curran et al. were apparently taken from
N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206
+
+Rate expression is changed to per H.(divided by 3)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 144
@@ -5002,7 +5006,7 @@
1 *3 O 1 {2,S}
2 H 0 {1,S}
""",
- kf = Arrhenius(A=(9.00E+05,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(4.50E+05,A_UNITS,"+-",0.0),
n=(2.00,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(-1.133,E_UNITS,"+-",0.0)
@@ -5010,7 +5014,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "143",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels.",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
@@ -5023,8 +5027,12 @@
These numbers reported by Curran et al. were apparently taken from
N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206
+
+
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 145
@@ -5085,7 +5093,7 @@
O_atom_triplet
1 *3 O 2T
""",
- kf = Arrhenius(A=(8.55E+03,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(9.50E+02,A_UNITS,"+-",0.0),
n=(3.05,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(3.123,E_UNITS,"+-",0.0)
@@ -5093,7 +5101,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "145",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels.",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
@@ -5102,8 +5110,11 @@
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: primary (a)
Verified by Karma James
+
+Rate expression is changed to per H.(divided by 9)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 147
@@ -5122,7 +5133,7 @@
O_atom_triplet
1 *3 O 2T
""",
- kf = Arrhenius(A=(4.77E+04,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(2.39E+04,A_UNITS,"+-",0.0),
n=(2.71,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(2.106,E_UNITS,"+-",0.0)
@@ -5130,7 +5141,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "146",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels.",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
@@ -5139,8 +5150,12 @@
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: secondary (b)
Verified by Karma James
+
+
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 148
@@ -5162,7 +5177,7 @@
kf = Arrhenius(A=(3.83E+05,A_UNITS,"+-",0.0),
n=(2.41,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
- E0=(0.893,E_UNITS,"+-",0.0)
+ E0=(1.140,E_UNITS,"+-",0.0)
),
temperature_range = (300,1500),
rank = 5,
@@ -5176,8 +5191,15 @@
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: tertiary (c)
Verified by Karma James
+
+
+This rate parameter actually comes from following new mechanism for PRF.
+
+https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/prf_2d_mech.txt
+
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 149
@@ -5197,7 +5219,7 @@
1 *3 O 1 {2,S}
2 O 0 {1,S}
""",
- kf = Arrhenius(A=(2.52E+13,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(2.80E+12,A_UNITS,"+-",0.0),
n=(0,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(20.435,E_UNITS,"+-",0.0)
@@ -5205,7 +5227,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "148",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels.",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
@@ -5213,8 +5235,11 @@
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a)
Verified by Karma James
+
+Rate expression is changed to per H.(divided by 9)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 150
@@ -5234,7 +5259,7 @@
1 *3 O 1 {2,S}
2 O 0 {1,S}
""",
- kf = Arrhenius(A=(5.60E+12,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(2.80E+12,A_UNITS,"+-",0.0),
n=(0,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(17.686,E_UNITS,"+-",0.0)
@@ -5242,7 +5267,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "149",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels.",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
@@ -5251,8 +5276,11 @@
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: secondary (b)
Verified by Karma James
+
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 151
@@ -5310,7 +5338,7 @@
1 *3 O 1 {2,S}
2 Cs 0 {1,S}
""",
- kf = Arrhenius(A=(4.74E+11,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(5.27E+10,A_UNITS,"+-",0.0),
n=(0,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(7.000,E_UNITS,"+-",0.0)
@@ -5318,7 +5346,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "151",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels.",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
@@ -5327,8 +5355,11 @@
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: primary (a)
Verified by Karma James
+
+Rate expression is changed to per H.(divided by 9)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 153
@@ -5348,7 +5379,7 @@
1 *3 O 1 {2,S}
2 Cs 0 {1,S}
""",
- kf = Arrhenius(A=(1.10E+11,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(5.50E+10,A_UNITS,"+-",0.0),
n=(0,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(5.000,E_UNITS,"+-",0.0)
@@ -5356,7 +5387,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "152",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels.",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
@@ -5365,8 +5396,11 @@
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: secondary (b)
Verified by Karma James
+
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 154
@@ -5424,7 +5458,7 @@
1 *3 O 1 {2,S}
2 O 1 {1,S}
""",
- kf = Arrhenius(A=(6.30E+13,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(7.00E+12,A_UNITS,"+-",0.0),
n=(0,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(50.76,E_UNITS,"+-",0.0)
@@ -5432,7 +5466,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "154",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels.",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
@@ -5441,8 +5475,11 @@
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: primary (a)
Verified by Karma James
+
+Rate expression is changed to per H.(divided by 9)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 156
@@ -5462,7 +5499,7 @@
1 *3 O 1 {2,S}
2 O 1 {1,S}
""",
- kf = Arrhenius(A=(1.40E+13,A_UNITS,"+-",0.0),
+ kf = Arrhenius(A=(7.00E+12,A_UNITS,"+-",0.0),
n=(0,None,"+-",0.0),
alpha=(0,None,"+-",0.0),
E0=(48.21,E_UNITS,"+-",0.0)
@@ -5470,7 +5507,7 @@
temperature_range = (300,1500),
rank = 5,
old_id = "155",
- short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels.",
+ short_comment = "Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)",
long_comment =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
@@ -5479,8 +5516,11 @@
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: secondary (b)
Verified by Karma James
+
+Rate expression is changed to per H.(divided by 2)
+Yushi Suzuki
""",
- history = [("2010-04-07","Generated from current RMG library.","rwest@mit.edu")]
+ history = [("2010-06-22","Generated from current RMG library.","rwest@mit.edu")]
)
# Number 157
24 input/RMG_database/kinetics_groups/H_Abstraction/rateLibrary.txt
View
@@ -153,21 +153,21 @@ Arrhenius_EP
139. H2 C_rad/H2/Ct 300-1500 2.91E+12 0 0 23.0 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.
140. H2 C_rad/H/OneDeC 300-1500 5.34E+11 0 0 24.0 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.
141. H2 C_rad/Cs2 300-1500 4.20E+11 0 0 24.7 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.
-142. C/H3/Cs O_pri_rad 300-1500 1.78E+07 1.80 0 1.431 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest
-//142. C/H3/Cs O_pri_rad 300-1500 2.63E+07 1.80 0 0.278 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-143. C/H2/NonDeC O_pri_rad 300-1500 9.00E+05 2.00 0 -1.133 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+142. C/H3/Cs O_pri_rad 300-1500 5.93E+06 1.80 0 1.431 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)
+//142. C/H3/Cs O_pri_rad 300-1500 2.92E+06 1.80 0 0.278 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+143. C/H2/NonDeC O_pri_rad 300-1500 4.50E+05 2.00 0 -1.133 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
144. C/H/Cs3 O_pri_rad 300-1500 1.70E+06 1.90 0 -1.451 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-145. C/H3/Cs O_atom_triplet 300-1500 8.55E+03 3.05 0 3.123 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-146. C/H2/NonDeC O_atom_triplet 300-1500 4.77E+04 2.71 0 2.106 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-147. C/H/Cs3 O_atom_triplet 300-1500 3.83E+05 2.41 0 0.893 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-148. C/H3/Cs O_rad/NonDeO 300-1500 2.52E+13 0 0 20.435 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-149. C/H2/NonDeC O_rad/NonDeO 300-1500 5.60E+12 0 0 17.686 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+145. C/H3/Cs O_atom_triplet 300-1500 9.50E+02 3.05 0 3.123 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+146. C/H2/NonDeC O_atom_triplet 300-1500 2.39E+04 2.71 0 2.106 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+147. C/H/Cs3 O_atom_triplet 300-1500 3.83E+05 2.41 0 1.140 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+148. C/H3/Cs O_rad/NonDeO 300-1500 2.80E+12 0 0 20.435 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+149. C/H2/NonDeC O_rad/NonDeO 300-1500 2.80E+12 0 0 17.686 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
150. C/H/Cs3 O_rad/NonDeO 300-1500 2.80E+12 0 0 16.013 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-151. C/H3/Cs O_rad/NonDeC 300-1500 4.74E+11 0 0 7.000 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-152. C/H2/NonDeC O_rad/NonDeC 300-1500 1.10E+11 0 0 5.000 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+151. C/H3/Cs O_rad/NonDeC 300-1500 5.27E+10 0 0 7.000 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+152. C/H2/NonDeC O_rad/NonDeC 300-1500 5.50E+10 0 0 5.000 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
153. C/H/Cs3 O_rad/NonDeC 300-1500 1.90E+10 0 0 2.800 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-154. C/H3/Cs O2b 300-1500 6.30E+13 0 0 50.76 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-155. C/H2/NonDeC O2b 300-1500 1.40E+13 0 0 48.21 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+154. C/H3/Cs O2b 300-1500 7.00E+12 0 0 50.76 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+155. C/H2/NonDeC O2b 300-1500 7.00E+12 0 0 48.21 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
156. C/H/Cs3 O2b 300-1500 7.00E+12 0 0 46.06 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
157. H2 O2b 300-800 7.25E+13 0 0 56.64 *5.0 0 0 0 4 Tsang et al. [89] literature review.
158. H2 Cd_pri_rad 200-3000 4.73E+03 2.56 0 5.03 0 0 0 0 3 Knyazev et al. [119] Transition state theory.
24 output/RMG_Database/kinetics_groups/H_Abstraction/rateLibrary.txt
View
@@ -12,7 +12,7 @@ Arrhenius_EP
//f01_intermolecular_HA
//No. XH Y_rad Temp. A n a E0 DA Dn Da DE0 Rank Comments
-//142. C/H3/Cs O_pri_rad 300-1500 2.63E+07 1.80 0 0.278 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+//142. C/H3/Cs O_pri_rad 300-1500 2.92E+06 1.80 0 0.278 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
//208. Cd_pri CO_birad 300-2500 3.78E+13 0 0 90.62 *5.0 0 0 0 4 Tsang [89] literature review.
//213. Cd/H/NonDeC H_rad 300-2500 2.37E+00 0 0 7.31 *5.0 0 0 0 4 Tsang [93] literature review.
//214. Cd/H/NonDeC C_methyl 300-2500 3.8E-01 0 0 5.98 *100.0 0 0 0 4 Tsang [93] literature review.
@@ -171,20 +171,20 @@ Arrhenius_EP
139 H2 C_rad/H2/Ct 300-1500 2.91e+12 0 0 23 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.
140 H2 C_rad/H/OneDeC 300-1500 5.34e+11 0 0 24 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.
141 H2 C_rad/Cs2 300-1500 4.2e+11 0 0 24.7 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.
-142 C/H3/Cs O_pri_rad 300-1500 1.78e+07 1.8 0 1.43 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest
-143 C/H2/NonDeC O_pri_rad 300-1500 9e+05 2 0 -1.13 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+142 C/H3/Cs O_pri_rad 300-1500 5.93e+06 1.8 0 1.43 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)
+143 C/H2/NonDeC O_pri_rad 300-1500 4.5e+05 2 0 -1.13 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
144 C/H/Cs3 O_pri_rad 300-1500 1.7e+06 1.9 0 -1.45 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-145 C/H3/Cs O_atom_triplet 300-1500 8.55e+03 3.05 0 3.12 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-146 C/H2/NonDeC O_atom_triplet 300-1500 4.77e+04 2.71 0 2.11 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-147 C/H/Cs3 O_atom_triplet 300-1500 3.83e+05 2.41 0 0.893 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-148 C/H3/Cs O_rad/NonDeO 300-1500 2.52e+13 0 0 20.4 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-149 C/H2/NonDeC O_rad/NonDeO 300-1500 5.6e+12 0 0 17.7 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+145 C/H3/Cs O_atom_triplet 300-1500 950 3.05 0 3.12 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+146 C/H2/NonDeC O_atom_triplet 300-1500 2.39e+04 2.71 0 2.11 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+147 C/H/Cs3 O_atom_triplet 300-1500 3.83e+05 2.41 0 1.14 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+148 C/H3/Cs O_rad/NonDeO 300-1500 2.8e+12 0 0 20.4 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+149 C/H2/NonDeC O_rad/NonDeO 300-1500 2.8e+12 0 0 17.7 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
150 C/H/Cs3 O_rad/NonDeO 300-1500 2.8e+12 0 0 16 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-151 C/H3/Cs O_rad/NonDeC 300-1500 4.74e+11 0 0 7 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-152 C/H2/NonDeC O_rad/NonDeC 300-1500 1.1e+11 0 0 5 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+151 C/H3/Cs O_rad/NonDeC 300-1500 5.27e+10 0 0 7 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+152 C/H2/NonDeC O_rad/NonDeC 300-1500 5.5e+10 0 0 5 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
153 C/H/Cs3 O_rad/NonDeC 300-1500 1.9e+10 0 0 2.8 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-154 C/H3/Cs O2b 300-1500 6.3e+13 0 0 50.8 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
-155 C/H2/NonDeC O2b 300-1500 1.4e+13 0 0 48.2 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
+154 C/H3/Cs O2b 300-1500 7e+12 0 0 50.8 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
+155 C/H2/NonDeC O2b 300-1500 7e+12 0 0 48.2 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)
156 C/H/Cs3 O2b 300-1500 7e+12 0 0 46.1 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels.
157 H2 O2b 300-800 7.25e+13 0 0 56.6 *5 0 0 0 4 Tsang et al. [89] literature review.
158 H2 Cd_pri_rad 200-3000 4.73e+03 2.56 0 5.03 0 0 0 0 3 Knyazev et al. [119] Transition state theory.
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