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Merge pull request #601 from ReactionMechanismGenerator/ph2o2
Corrections for primaryH2O2
2 parents 74bc6bb + 4017afc commit bd13190

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Lines changed: 103 additions & 97 deletions

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‎input/kinetics/libraries/primaryH2O2/reactions.py‎

Lines changed: 103 additions & 97 deletions
Original file line numberDiff line numberDiff line change
@@ -13,15 +13,67 @@
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entry(
1515
index = 1,
16-
label = "H + O2 + H <=> H2 + O2",
16+
label = "H + H <=> H2",
17+
kinetics = ThirdBody(
18+
arrheniusLow=Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.0, Ea=(0, 'cal/mol'), T0=(1, 'K'),
19+
Tmin=(77, 'K'), Tmax=(5000, 'K')),
20+
efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 0.0, '[H]': 0.0, '[H][H]': 0.0, '[O][O]': 0.0, 'O': 14.3}),
21+
shortDesc = u"""[Konnov2015]""",
22+
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1a""",
23+
)
24+
25+
entry(
26+
index = 2,
27+
label = "H + H + O2 <=> H2 + O2",
1728
kinetics = Arrhenius(A=(8.80e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
1829
Tmax=(3000, 'K')),
1930
shortDesc = u"""[Konnov2019]""",
2031
longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 1""",
2132
)
2233

2334
entry(
24-
index = 2,
35+
index = 3,
36+
label = "H2 + Ar <=> H + H + Ar",
37+
kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')),
38+
shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
39+
)
40+
41+
entry(
42+
index = 4,
43+
label = "H2 + He <=> H + H + He",
44+
kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')),
45+
shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
46+
)
47+
48+
entry(
49+
index = 5,
50+
label = "H + H + H2 <=> H2 + H2",
51+
kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5),n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'),
52+
Tmin=(50, 'K'), Tmax=(5000, 'K')),
53+
shortDesc = u"""[Konnov2015]""",
54+
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1b""",
55+
)
56+
57+
entry(
58+
index = 6,
59+
label = "H + H + N2 <=> H2 + N2",
60+
kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'),
61+
Tmin=(77, 'K'), Tmax=(2000, 'K')),
62+
shortDesc = u"""[Konnov2015]""",
63+
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""",
64+
)
65+
66+
entry(
67+
index = 7,
68+
label = "H + H + H <=> H2 + H",
69+
kinetics = Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'),
70+
Tmax=(5000, 'K')),
71+
shortDesc = u"""[Konnov2015]""",
72+
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1d""",
73+
)
74+
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entry(
76+
index = 8,
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label = "H + O2 + H <=> OH + OH",
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kinetics = Arrhenius(A=(4.00e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
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Tmax=(3000, 'K')),
@@ -30,25 +82,63 @@
3082
)
3183

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entry(
33-
index = 3,
34-
label = "H + O2 + O <=> OH + O2",
85+
index = 9,
86+
label = "O + H <=> OH",
87+
kinetics = ThirdBody(
88+
arrheniusLow=Arrhenius(A=(6.75e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2950, 'K'),
89+
Tmax=(3700, 'K')),
90+
efficiencies={'O': 5.0, '[H][H]': 2.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75, '[O][O]': 0.0}),
91+
shortDesc = u"""[Konnov2015]""",
92+
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 3
93+
The efficiency for H2O was taken from Konnov 2015, other collider efficiencies were taken from Curran 10.1016/j.combustflame.2015.09.014
94+
Note that in the Curran library th efficiency for O2 was 12, her for consistency we remain with
95+
the Konnov recommendation of collision efficiency for O2 of 5.
96+
""",
97+
)
98+
99+
entry(
100+
index = 10,
101+
label = "H + O + O2 <=> OH + O2",
35102
kinetics = Arrhenius(A=(7.35e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
36103
Tmax=(3000, 'K')),
37104
shortDesc = u"""[Konnov2019]""",
38105
longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 3""",
39106
)
40107

41108
entry(
42-
index = 4,
43-
label = "H + O2 + OH <=> H2O + O2",
109+
index = 11,
110+
label = "H2O <=> H + OH",
111+
kinetics = ThirdBody(
112+
arrheniusLow=Arrhenius( A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'),
113+
Tmin=(300, 'K'), Tmax=(3400, 'K')),
114+
efficiencies={'N#N': 2.0, 'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 0.0, '[C-]#[O+]': 1.9, 'O=C=O': 3.8}),
115+
shortDesc = u"""[Konnov2015]""",
116+
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4a
117+
Note that in Konnov2015 the collision efficiency for O2 was 1.5, but Konnov2019 updated the rate
118+
for the specific collider (see reaction index 13). THerefore, an efficiency of 0 was given here for O2.""",
119+
)
120+
121+
entry(
122+
index = 12,
123+
label = "H2O + H2O <=> H + OH + H2O",
124+
kinetics = Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
125+
Tmax=(3400, 'K')),
126+
shortDesc = u"""[Konnov2015]""",
127+
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4b
128+
Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006)""",
129+
)
130+
131+
entry(
132+
index = 13,
133+
label = "H + OH + O2 <=> H2O + O2",
44134
kinetics = Arrhenius(A=(2.56e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
45135
Tmax=(3000, 'K')),
46136
shortDesc = u"""[Konnov2019]""",
47137
longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 4""",
48138
)
49139

50140
entry(
51-
index = 5,
141+
index = 14,
52142
label = "H + O2 <=> HO2",
53143
kinetics = Troe(
54144
arrheniusHigh = Arrhenius(A=(4.66e+12, 'cm^3/(mol*s)', '*|/', 1.2), n=0.44, Ea=(0, 'cal/mol'), Tmin=(300, 'K'),
@@ -63,7 +153,7 @@
63153
)
64154

65155
entry(
66-
index = 6,
156+
index = 15,
67157
label = "H + O2 <=> OH + O",
68158
kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K'), Tmin=(1100, 'K'),
69159
Tmax=(3370, 'K')),
@@ -73,7 +163,7 @@
73163
)
74164

75165
entry(
76-
index = 7,
166+
index = 16,
77167
label = "OH + OH <=> H2O + O",
78168
kinetics = Arrhenius(A=(2.668e+06,'cm^3/(mol*s)', '*|/', 1.4), n=1.82, Ea=(-1647, 'cal/mol'), T0=(1, 'K'),
79169
Tmin=(200, 'K'), Tmax=(2000, 'K')),
@@ -82,7 +172,7 @@
82172
)
83173

84174
entry(
85-
index = 8,
175+
index = 17,
86176
label = "OH + HO2 <=> H2O + O2",
87177
kinetics = Arrhenius(A=(2.14e+06, 'cm^3/(mol*s)', '*|/', 2), n=1.65, Ea = (2180, 'cal/mol'), Tmin=(200, 'K'),
88178
Tmax=(2500, 'K')),
@@ -91,59 +181,7 @@
91181
)
92182

93183
entry(
94-
index = 9,
95-
label = "H + H <=> H2",
96-
kinetics = ThirdBody(
97-
arrheniusLow=Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.0, Ea=(0, 'cal/mol'), T0=(1, 'K'),
98-
Tmin=(77, 'K'), Tmax=(5000, 'K')),
99-
efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 0.0, '[H]': 0.0, '[H][H]': 0.0, 'O': 14.3}),
100-
shortDesc = u"""[Konnov2015]""",
101-
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1a""",
102-
)
103-
104-
entry(
105-
index = 10,
106-
label = "H2 + Ar <=> H + H + Ar",
107-
kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')),
108-
shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
109-
)
110-
111-
entry(
112-
index = 11,
113-
label = "H2 + He <=> H + H + He",
114-
kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')),
115-
shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
116-
)
117-
118-
entry(
119-
index = 12,
120-
label = "H + H + H2 <=> H2 + H2",
121-
kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5),n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'),
122-
Tmin=(50, 'K'), Tmax=(5000, 'K')),
123-
shortDesc = u"""[Konnov2015]""",
124-
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1b""",
125-
)
126-
127-
entry(
128-
index = 13,
129-
label = "H + H + N2 <=> H2 + N2",
130-
kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'),
131-
Tmin=(77, 'K'), Tmax=(2000, 'K')),
132-
shortDesc = u"""[Konnov2015]""",
133-
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""",
134-
)
135-
136-
entry(
137-
index = 14,
138-
label = "H + H + H <=> H2 + H",
139-
kinetics = Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'),
140-
Tmax=(5000, 'K')),
141-
shortDesc = u"""[Konnov2015]""",
142-
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1d""",
143-
)
144-
145-
entry(
146-
index = 15,
184+
index = 18,
147185
label = "O + O <=> O2",
148186
kinetics = ThirdBody(
149187
arrheniusLow=Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
@@ -155,51 +193,19 @@
155193
)
156194

157195
entry(
158-
index = 16,
196+
index = 19,
159197
label = "O + O + Ar <=> O2 + Ar",
160198
kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')),
161199
shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
162200
)
163201

164202
entry(
165-
index = 17,
203+
index = 20,
166204
label = "O + O + He <=> O2 + He",
167205
kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')),
168206
shortDesc = u"""Tsang and Hampson J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
169207
)
170208

171-
entry(
172-
index = 18,
173-
label = "O + H <=> OH",
174-
kinetics = ThirdBody(
175-
arrheniusLow=Arrhenius(A=(6.75e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2950, 'K'),
176-
Tmax=(3700, 'K')),
177-
efficiencies={'O': 5.0, '[H][H]': 2.5, 'O': 12, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75}),
178-
shortDesc = u"""[Konnov2015]""",
179-
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 3""",
180-
)
181-
182-
entry(
183-
index = 19,
184-
label = "H2O <=> H + OH",
185-
kinetics = ThirdBody(
186-
arrheniusLow=Arrhenius( A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'),
187-
Tmin=(300, 'K'), Tmax=(3400, 'K')),
188-
efficiencies={'N#N': 2.0, 'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 1.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8}),
189-
shortDesc = u"""[Konnov2015]""",
190-
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4a""",
191-
)
192-
193-
entry(
194-
index = 20,
195-
label = "H2O + H2O <=> H + OH + H2O",
196-
kinetics = Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
197-
Tmax=(3400, 'K')),
198-
shortDesc = u"""[Konnov2015]""",
199-
longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4b
200-
Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006)""",
201-
)
202-
203209
entry(
204210
index = 21,
205211
label = "H2O + O <=> H + HO2",

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