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input/kinetics/families/Birad_R_Recombination/training/reactions.py

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5757
#u"""
5858
#Taken from the SOxNOx library, Part of the "SOx" subset
5959
#T range: 200-2000 K
60-
#A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 1132811335 doi: 10.1021/jp9924070
60+
#A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328-11335 doi: 10.1021/jp9924070
6161
#Table 7 on p. 11333
6262
#calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory
6363
#Originally a Troe expression was given, only k_inf is taken here

input/kinetics/families/H_Abstraction/training/reactions.py

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@@ -1878,9 +1878,9 @@
18781878
u"""
18791879
Experimental measurements
18801880
1881-
Michael Röhrig and Heinz Georg Wagner
1882-
A kinetic study about the reactions of NH(X3Σ−) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde
1883-
Berichte der Bunsengesellschaft für physikalische Chemie Volume 98, Issue 6, pages 858863, June 1994
1881+
Michael Rohrig and Heinz Georg Wagner
1882+
A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde
1883+
Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994
18841884
DOI: 10.1002/bbpc.19940980615
18851885
""",
18861886
)
@@ -1903,9 +1903,9 @@
19031903
u"""
19041904
Experimental measurements
19051905
1906-
Michael Röhrig and Heinz Georg Wagner
1907-
A kinetic study about the reactions of NH(X3Σ−) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde
1908-
Berichte der Bunsengesellschaft für physikalische Chemie Volume 98, Issue 6, pages 858863, June 1994
1906+
Michael Rohrig and Heinz Georg Wagner
1907+
A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde
1908+
Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994
19091909
DOI: 10.1002/bbpc.19940980615
19101910
""",
19111911
)
@@ -1928,8 +1928,8 @@
19281928
u"""
19291929
calculated at UQCISD(T)/6-311G** level
19301930
Zhen-Feng Xu and Jia-Zhong Sun
1931-
Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH NCO + NH2
1932-
J. Phys. Chem. A, 1998, 102 (7), pp 11941199
1931+
Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH => NCO + NH2
1932+
J. Phys. Chem. A, 1998, 102 (7), pp 1194-1199
19331933
DOI: 10.1021/jp972959n
19341934
""",
19351935
)
@@ -1950,7 +1950,7 @@
19501950
longDesc =
19511951
u"""
19521952
Rate comes from quantum calculation at CBS-QB3 level
1953-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
1953+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
19541954
""",
19551955
)
19561956

@@ -1970,7 +1970,7 @@
19701970
longDesc =
19711971
u"""
19721972
Rate comes from quantum calculation at CBS-QB3 level
1973-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
1973+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
19741974
""",
19751975
)
19761976

@@ -1990,7 +1990,7 @@
19901990
longDesc =
19911991
u"""
19921992
Rate comes from quantum calculation at CBS-QB3 level
1993-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
1993+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
19941994
""",
19951995
)
19961996

@@ -2010,7 +2010,7 @@
20102010
longDesc =
20112011
u"""
20122012
Rate comes from quantum calculation at CBS-QB3 level
2013-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
2013+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
20142014
""",
20152015
)
20162016

@@ -2030,7 +2030,7 @@
20302030
longDesc =
20312031
u"""
20322032
Rate comes from quantum calculation at CBS-QB3 level
2033-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
2033+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
20342034
""",
20352035
)
20362036

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20502050
longDesc =
20512051
u"""
20522052
Rate comes from quantum calculation at CBS-QB3 level
2053-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
2053+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
20542054
""",
20552055
)
20562056

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20702070
longDesc =
20712071
u"""
20722072
Rate comes from quantum calculation at CBS-QB3 level
2073-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
2073+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
20742074
""",
20752075
)
20762076

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20902090
longDesc =
20912091
u"""
20922092
Rate comes from quantum calculation at CBS-QB3 level
2093-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
2093+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
20942094
""",
20952095
)
20962096

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21102110
longDesc =
21112111
u"""
21122112
Rate comes from quantum calculation at CBS-QB3 level
2113-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
2113+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
21142114
""",
21152115
)
21162116

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longDesc =
21312131
u"""
21322132
Rate comes from quantum calculation at CBS-QB3 level
2133-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
2133+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
21342134
""",
21352135
)
21362136

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21502150
longDesc =
21512151
u"""
21522152
Rate comes from quantum calculation at CBS-QB3 level
2153-
J. Phys. Chem. A 2016, 120, 89418948; doi: 10.1021/acs.jpca.6b09357
2153+
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
21542154
""",
21552155
)
21562156

@@ -2193,7 +2193,7 @@
21932193
shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
21942194
longDesc =
21952195
u"""
2196-
D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843861, doi: 10.1002/kin.550220805
2196+
D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805
21972197
""",
21982198
)
21992199

@@ -2237,7 +2237,7 @@
22372237
u"""
22382238
P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6
22392239
p. 265
2240-
calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty
2240+
calculations done at the G2M(CC2)//B3LYP/6-311++G(3df,2p) level of theoty
22412241
""",
22422242
)
22432243

@@ -2252,7 +2252,7 @@
22522252
u"""
22532253
P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6
22542254
p. 269
2255-
CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty
2255+
CCSD(T)//BHandHLYP/6-311++G(3df,2p) level of theoty
22562256
Pressure independent at least up to 100 atm
22572257
""",
22582258
)
@@ -2358,7 +2358,7 @@
23582358
longDesc =
23592359
u"""
23602360
Shock Tube
2361-
H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 21362140, doi: 10.1021/jp952472j
2361+
H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j
23622362
""",
23632363
)
23642364

@@ -2371,7 +2371,7 @@
23712371
shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
23722372
longDesc =
23732373
u"""
2374-
K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 1720217206, doi: 10.1021/jp961252i
2374+
K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i
23752375
Shock Tube
23762376
T > 830 K
23772377
""",
@@ -2386,7 +2386,7 @@
23862386
shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
23872387
longDesc =
23882388
u"""
2389-
K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 1720217206, doi: 10.1021/jp961252i
2389+
K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i
23902390
Shock Tube
23912391
T > 830 K
23922392
""",
@@ -2443,7 +2443,7 @@
24432443
shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
24442444
longDesc =
24452445
u"""
2446-
C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 6066, doi: 10.1021/jp962286t
2446+
C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t
24472447
G2 and BAC-MP4
24482448
""",
24492449
)
@@ -2500,7 +2500,7 @@
25002500
longDesc =
25012501
u"""
25022502
Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115
2503-
calculations done at the G2M//B3LYP/6311+G(d,p) and G2M//MPW1PW91/6311+G(3df,2p) levels of theory
2503+
calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory
25042504
* There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper.
25052505
""",
25062506
)

input/kinetics/families/R_Recombination/rules.py

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24372437
longDesc =
24382438
u"""
24392439
J. Hahn, K. Luther and J. Troe
2440-
Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2(+M) NO3(+M) and NO2 + NO3(+M) N2O5(+M)
2440+
Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2(+M) => NO3(+M) and NO2 + NO3(+M) => N2O5(+M)
24412441
Phys. Chem. Chem. Phys., 2000, 2, 5098-5104
24422442
DOI: 10.1039/B005756H
24432443
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24752475
longDesc =
24762476
u"""
24772477
J. Troe
2478-
Analysis of the temperature and pressure dependence of the reaction HO + NO2 + M HONO2 + M
2479-
International Journal of Chemical Kinetics, Volume 33, Issue 12 December 2001 Pages 878889
2478+
Analysis of the temperature and pressure dependence of the reaction HO + NO2 + M = HONO2 + M
2479+
International Journal of Chemical Kinetics, Volume 33, Issue 12 December 2001 Pages 878-889
24802480
DOI: 10.1002/kin.10019
24812481
24822482
NO2 + OH <=> HONO2; T range: 50 to 1400 K, P range: 10E-4 to 10E3 bar

input/kinetics/families/R_Recombination/training/reactions.py

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270270
u"""
271271
P. Glarborg, A.B. Bendtsen, J.A. Miller
272272
Nitromethane Dissociation: Implications for the CH3 + NO2 Reaction
273-
International Journal of Chemical Kinetics Volume 31, Issue 9, pages 591602, 1999
273+
International Journal of Chemical Kinetics Volume 31, Issue 9, pages 591-602, 1999
274274
DOI: 10.1002/(SICI)1097-4601(1999)31:9<591::AID-KIN1>3.0.CO;2-E
275275
276276
Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 671)

input/kinetics/libraries/BurkeH2O2inArHe/reactions.py

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77
Comprehensive H2/O2 kinetic model for high-pressure combustion
88
M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein
99
International Journal of Chemical Kinetics
10-
Volume 44, Issue 7, pages 444474, July 2012
10+
Volume 44, Issue 7, pages 444-474, July 2012
1111
DOI: 10.1002/kin.20603
1212
1313
In this version of the library, the reaction H+O2(+M)=HO2(+M)
@@ -274,6 +274,6 @@
274274
Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')),
275275
],
276276
),
277-
shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 57185727""",
277+
shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718-5727""",
278278
)
279279

input/kinetics/libraries/BurkeH2O2inN2/reactions.py

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77
Comprehensive H2/O2 kinetic model for high-pressure combustion
88
M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein
99
International Journal of Chemical Kinetics
10-
Volume 44, Issue 7, pages 444474, July 2012
10+
Volume 44, Issue 7, pages 444-474, July 2012
1111
DOI: 10.1002/kin.20603
1212
1313
In this version of the library, the reaction H+O2(+M)=HO2(+M)
@@ -274,6 +274,6 @@
274274
Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')),
275275
],
276276
),
277-
shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 57185727""",
277+
shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718-5727""",
278278
)
279279

input/kinetics/libraries/C10H11/reactions.py

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Citation:
1010
11-
Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem,
11+
Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem,
1212
Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the
1313
presence of ethene: realistic pathways from C5H5 to naphthalene." (2016)
1414
"""

input/kinetics/libraries/C3/reactions.py

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Citation:
1010
11-
Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem,
11+
Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem,
1212
Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the
1313
presence of ethene: realistic pathways from C5H5 to naphthalene." (2016)
1414
"""

input/kinetics/libraries/Ethylamine/reactions.py

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Automated Reaction Mechanism Generation Including Heteroatoms: Nitrogen
88
Alon Grinberg Dana, Beat Buesser, Shamel S. Merchant, William H. Green
99
Table 2
10-
Kinetic data for reactions 19, 1324 were calculated using:
10+
Kinetic data for reactions 1-9, 13-24 were calculated using:
1111
CBS-QB3 for energy barriers, B3LYP/6-311G(2d,d,p) for partition functions, hybrid meta-GGA BMK/6-311G(2d,d,p) for addition reactions.
1212
13-
Kinetic data for reactions 1012 (NCC + OH) were adopted from the literature (VTST):
13+
Kinetic data for reactions 10-12 (NCC + OH) were adopted from the literature (VTST):
1414
S. Li, E. Dames, D.F. Davidson, R.K. Hanson
1515
"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine"
1616
The Journal of Physical Chemistry A, 2014, 118, 70-77, http://dx.doi.org/10.1021/jp411141w

input/kinetics/libraries/Fulvene_H/reactions.py

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99
Citation:
1010
11-
Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem,
11+
Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem,
1212
Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the
1313
presence of ethene: realistic pathways from C5H5 to naphthalene." (2016)
1414
"""

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