1 |
Let allowed atoms be C, H, O, N, AR.
|
2 |
Let additional species be N2.
|
3 |
Let temperature exponent be n_k.
|
4 |
Let order of reaction be n.
|
5 |
Let units for A be [ cm^(3(n-1)) / ( s * mole^(n-1) * K^n_k ) ].
|
6 |
Let units for E be [ kJ / mole ].
|
7 |
Let symbol for soot be SOOT.
|
8 |
|
9 |
|
10 |
#=========================================================================#
|
11 |
# #
|
12 |
# "An Improved H2/O2 Mechanism #
|
13 |
# based on Recent Shock Tube/Laser Absorption Measurements" #
|
14 |
# Hong, Davidson, Hanson, Combust. Flame (2011) #
|
15 |
# #
|
16 |
#=========================================================================#
|
17 |
|
18 |
|
19 |
# Hydrogen/oxygen
|
20 |
# ---------------
|
21 |
|
22 |
1f: H + O2 -> O + OH { A = 1.04E+14 n = .00 E = 63.96 }
|
23 |
2f: O + H2 -> H + OH { A = 3.82E+12 n = .00 E = 33.25 }
|
24 |
3f: O + H2 -> H + OH { A = 8.79E+14 n = .00 E = 80.21 }
|
25 |
4f: OH + H2 -> H + H2O { A = 2.17E+08 n = 1.52 E = 14.46 }
|
26 |
5f: OH + OH -> O + H2O { A = 3.57E+04 n = 2.40 E = -8.83 }
|
27 |
|
28 |
# Davis et al. 2005
|
29 |
6f: 2 H + M1 -> H2 + M1 { A = 1.78E+18 n = -1.00 E = .00 }
|
30 |
7f: 2 H + H2 -> H2 + H2 { A = 9.00E+16 n = -0.60 E = .00 }
|
31 |
8f: 2 H + H2O -> H2 + H2O { A = 5.62E+19 n = -1.25 E = .00 }
|
32 |
9f: 2 H + CO2 -> H2 + CO2 { A = 5.50E+20 n = -2.00 E = .00 }
|
33 |
|
34 |
10f: O + H + M2 -> OH + M2 { A = 4.71E+18 n = -1.00 E = .00 }
|
35 |
11f: O + O + M3 -> O2 + M3 { A = 6.16E+15 n = -0.50 E = .00 }
|
36 |
12f: O + O + AR -> O2 + AR { A = 1.89E+13 n = .00 E = -7.48 }
|
37 |
|
38 |
# All rates recombined into a single
|
39 |
# Similar to Davis et al. 2005
|
40 |
# Collider efficiency evaluated at 1200K
|
41 |
13f: H + O2 + M4 -> HO2 + M4 { Ai= 5.59E+13 ni= 0.20 Ei= .00
|
42 |
A = 2.65E+19 n = -1.30 E = .00
|
43 |
fca = 0.3 fcta = 1.0E-10
|
44 |
fcb = 0.7 fctb = 1.0E+10
|
45 |
fcc = 1.0 fctc = 1.0E+10 }
|
46 |
|
47 |
14f: H2O + M5 -> OH + H + M5 { A = 6.06E+27 n = -3.31 E = 505.30 }
|
48 |
15f: H2O + H2O -> OH + H + H2O { A = 1.00E+26 n = -2.44 E = 502.75 }
|
49 |
|
50 |
|
51 |
# Hydroperoxy radical
|
52 |
# -------------------
|
53 |
|
54 |
16f: HO2 + H -> H2 + O2 { A = 3.66E+06 n = 2.09 E = -6.07 }
|
55 |
17f: HO2 + H -> O + H2O { A = 1.45E+12 n = .00 E = .00 }
|
56 |
18f: HO2 + H -> OH + OH { A = 7.08E+13 n = .00 E = 1.26 }
|
57 |
19f: HO2 + O -> OH + O2 { A = 1.63E+13 n = .00 E = -1.86 }
|
58 |
|
59 |
20f: HO2 + OH -> H2O + O2 { A = 2.89E+13 n = .00 E = -2.09 }
|
60 |
21f: HO2 + HO2 -> H2O2 + O2 { A = 1.30E+11 n = .00 E = -6.71 }
|
61 |
22f: HO2 + HO2 -> H2O2 + O2 { A = 4.20E+14 n = .00 E = 50.12 }
|
62 |
|
63 |
|
64 |
# Hydrogen peroxide
|
65 |
# -----------------
|
66 |
|
67 |
# Low P from Hong et al. 2011 - refitted
|
68 |
# Rest from Davis et al. 2005
|
69 |
23f: 2 OH + M6 -> H2O2 + M6 { A = 2.73E+19 n = -1.50 E = -9.59
|
70 |
Ai= 1.11E+14 ni= -0.37 Ei= .00
|
71 |
fcA = 0.2654 fctA = 94
|
72 |
fcb = 0.7346 fctb = 1756
|
73 |
fcc = 1.0 fctc = 5182 }
|
74 |
|
75 |
24f: H2O2 + H -> H2O + OH { A = 1.02E+13 n = .00 E = 14.97 }
|
76 |
25f: H2O2 + H -> HO2 + H2 { A = 1.21E+07 n = 2.00 E = 21.76 }
|
77 |
26f: H2O2 + O -> HO2 + OH { A = 8.43E+11 n = .00 E = 16.61 }
|
78 |
27f: H2O2 + OH -> HO2 + H2O { A = 1.74E+12 n = .00 E = 1.33 }
|
79 |
28f: H2O2 + OH -> HO2 + H2O { A = 7.59E+13 n = .00 E = 29.77 }
|
80 |
|
81 |
|
82 |
|
83 |
#=========================================================================#
|
84 |
# #
|
85 |
# "An optimized kinetic model of H2/CO combustion" #
|
86 |
# Davis, Joshi, Wang, and Egolfopoulos #
|
87 |
# Proc. Comb. Inst. 30 (2005) 1283-1292 #
|
88 |
# #
|
89 |
#=========================================================================#
|
90 |
|
91 |
|
92 |
# Carbon oxides
|
93 |
# -------------
|
94 |
|
95 |
30f: CO + O + M7 -> CO2 + M7 { A = 1.17E+24 n = -2.79 E = 17.54
|
96 |
Ai= 1.36E+10 ni= .00 Ei= 9.97
|
97 |
fcc = 1.0 fctc = 0.0 }
|
98 |
31f: CO + OH -> CO2 + H { A = 8.00E+11 n = 0.14 E = 30.76 }
|
99 |
32f: CO + OH -> CO2 + H { A = 8.78E+10 n = 0.03 E = -0.07 }
|
100 |
33f: CO + O2 -> CO2 + O { A = 1.12E+12 n = .00 E = 199.58 }
|
101 |
34f: CO + HO2 -> CO2 + OH { A = 3.01E+13 n = .00 E = 96.23 }
|
102 |
|
103 |
35f: HCO + M8 -> CO + H + M8 { A = 1.87E+17 n = -1.00 E = 71.13 }
|
104 |
36f: HCO + H2O -> CO + H + H2O { A = 2.24E+18 n = -1.00 E = 71.13 }
|
105 |
|
106 |
37f: HCO + H -> CO + H2 { A = 1.20E+14 n = .00 E = .00 }
|
107 |
38f: HCO + O -> CO + OH { A = 3.00E+13 n = .00 E = .00 }
|
108 |
39f: HCO + OH -> CO + H2O { A = 3.02E+13 n = .00 E = .00 }
|
109 |
|
110 |
40f: HCO + O -> CO2 + H { A = 3.00E+13 n = .00 E = .00 }
|
111 |
|
112 |
# New fit to experimental data
|
113 |
# Colbergs & Friedrichs 2006
|
114 |
41f: HCO + O2 -> CO + HO2 { A = 5.31E+10 n = 0.69 E = -0.52 }
|
115 |
|
116 |
|
117 |
|
118 |
#=========================================================================#
|
119 |
# #
|
120 |
# Kinetics of Excited states compiled mostly from #
|
121 |
# Kathrotia, Fikri, Bozkurt, Hartmann, Riedel, Schulz - Comb. Flame 2010 #
|
122 |
# Bozkurt, Fiki, Schulz - Appl Phys B (2012) #
|
123 |
# (some rates reduced to collison limit) #
|
124 |
# #
|
125 |
#=========================================================================#
|
126 |
|
127 |
|
128 |
# Excited OH*
|
129 |
# -----------
|
130 |
|
131 |
# Reduced by 2 to match abs values
|
132 |
E01f: O + H + M10 -> S-OH + M10 { A = 3.00E+12 n = .00 E = 25.00 }
|
133 |
E02f: CH + O2 -> S-OH + CO { A = 8.00E+10 n = .00 E = .00 }
|
134 |
|
135 |
E03f: S-OH -> OH { A = 1.45E+06 n = .00 E = .00 }
|
136 |
E04f: S-OH + AR -> OH + AR { A = 1.69E+12 n = .00 E = 17.32 }
|
137 |
E05f: S-OH + N2 -> OH + N2 { A = 1.08E+11 n = 0.50 E = -5.19 }
|
138 |
E06f: S-OH + O2 -> OH + O2 { A = 2.10E+12 n = 0.50 E = -2.02 }
|
139 |
E07f: S-OH + H2O -> OH + H2O { A = 1.55E+12 n = 0.50 E = -3.61 }
|
140 |
E08f: S-OH + CO -> OH + CO { A = 2.28E+12 n = 0.50 E = -3.30 }
|
141 |
E09f: S-OH + CO2 -> OH + CO2 { A = 1.61E+12 n = 0.50 E = -4.06 }
|
142 |
|
143 |
|
144 |
# Excited CH*
|
145 |
# -----------
|
146 |
|
147 |
E11f: C + H + M0 -> S-CH + M0 { A = 3.63E+13 n = .00 E = .00 }
|
148 |
|
149 |
# Devreindt, Peeters et al. 1997
|
150 |
E12f: C2H + O -> S-CH + CO { A = 1.44E+13 n = .00 E = 1.91 }
|
151 |
|
152 |
E13f: S-CH -> CH { A = 1.86E+06 n = .00 E = .00 }
|
153 |
E14f: S-CH + AR -> CH + AR { A = 3.13E+11 n = .00 E = .00 }
|
154 |
E15f: S-CH + N2 -> CH + N2 { A = 3.03E+02 n = 3.40 E = -1.70 }
|
155 |
E16f: S-CH + O2 -> CH + O2 { A = 2.48E+06 n = 2.14 E = -7.20 }
|
156 |
E17f: S-CH + H2O -> CH + H2O { A = 5.30E+13 n = .00 E = .00 }
|
157 |
E18f: S-CH + CO -> CH + CO { A = 2.44E+12 n = 0.50 E = .00 }
|
158 |
E19f: S-CH + CO2 -> CH + CO2 { A = 2.40E-01 n = 4.30 E = -7.10 }
|
159 |
|
160 |
|
161 |
|
162 |
#=========================================================================#
|
163 |
# #
|
164 |
# GRI-MECH version 3.0 #
|
165 |
# http://www.me.berkeley.edu/gri_mech/ #
|
166 |
# #
|
167 |
# Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W. Moriarty #
|
168 |
# Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K. Hanson, #
|
169 |
# Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, Zhiwei Qin #
|
170 |
# #
|
171 |
#=========================================================================#
|
172 |
|
173 |
# Carbon
|
174 |
# ------
|
175 |
|
176 |
G01f: C + OH -> CO + H { A = 5.00E+13 n = .00 E = .00 }
|
177 |
G02f: C + O2 -> CO + O { A = 5.80E+13 n = .00 E = 2.41 }
|
178 |
|
179 |
|
180 |
# Methylidyne
|
181 |
# -----------
|
182 |
|
183 |
# Back to value before GRI opt
|
184 |
# Dean, Davidson, Hanson 1991
|
185 |
G03f: CH + H -> C + H2 { A = 1.10E+14 n = .00 E = .00 }
|
186 |
|
187 |
G04f: CH + O -> CO + H { A = 5.70E+13 n = .00 E = .00 }
|
188 |
G05f: CH + OH -> HCO + H { A = 3.00E+13 n = .00 E = .00 }
|
189 |
G06f: CH + H2 -> T-CH2 + H { A = 1.08E+14 n = .00 E = 13.01 }
|
190 |
G07f: CH + H2 + M9 -> CH3 + M9 { A = 4.82E+25 n = -2.80 E = 2.47
|
191 |
Ai= 1.97E+12 ni= 0.43 Ei= -1.55
|
192 |
fcA = 0.422 fctA = 122
|
193 |
fcb = 0.578 fctb = 2535
|
194 |
fcc = 1.0 fctc = 9365 }
|
195 |
G08f: CH + H2O -> CH2O + H { A = 5.71E+12 n = .00 E = -3.16 }
|
196 |
G09f: CH + O2 -> HCO + O { A = 6.71E+13 n = .00 E = .00 }
|
197 |
G10f: CH + CO + M9 -> HCCO + M9 { A = 2.69E+28 n = -3.74 E = 8.10
|
198 |
Ai= 5.00E+13 ni= .00 Ei= .00
|
199 |
fcA = 0.4243 fctA = 237
|
200 |
fcb = 0.5757 fctb = 1652
|
201 |
fcc = 1.0 fctc = 5069 }
|
202 |
G11f: CH + CO2 -> HCO + CO { A = 1.90E+14 n = .00 E = 66.07 }
|
203 |
|
204 |
|
205 |
# Methylene (triplet)
|
206 |
# -------------------
|
207 |
|
208 |
# Ai reduced due to collision limit
|
209 |
G12f: T-CH2 + H + M9 -> CH3 + M9 { A = 1.04E+26 n = -2.76 E = 6.69
|
210 |
Ai= 4.19E+14 ni= .00 Ei= .00
|
211 |
fcA = 0.438 fctA = 91
|
212 |
fcb = 0.562 fctb = 5836
|
213 |
fcc = 1.0 fctc = 8552 }
|
214 |
G13f: T-CH2 + O -> HCO + H { A = 8.00E+13 n = .00 E = .00 }
|
215 |
G14f: T-CH2 + OH -> CH2O + H { A = 2.00E+13 n = .00 E = .00 }
|
216 |
G15f: T-CH2 + OH -> CH + H2O { A = 1.13E+07 n = 2.00 E = 12.55 }
|
217 |
G16f: T-CH2 + H2 -> CH3 + H { A = 5.00E+05 n = 2.00 E = 30.25 }
|
218 |
|
219 |
# Alvarez, Moore, 1994
|
220 |
# Lee, Matsui, Chen, Wang 2012
|
221 |
# (revised branching ratios 0.58/0.20/0.22)
|
222 |
G17f: T-CH2 + O2 -> HCO + OH { A = 9.57E+12 n = .00 E = 7.27 }
|
223 |
G18f: T-CH2 + O2 -> CH2O + O { A = 3.30E+12 n = .00 E = 7.27 }
|
224 |
G19f: T-CH2 + O2 -> CO2 + H2 { A = 3.63E+12 n = .00 E = 7.27 }
|
225 |
|
226 |
G20f: T-CH2 + HO2 -> CH2O + OH { A = 2.00E+13 n = .00 E = .00 }
|
227 |
G21f: T-CH2 + C -> C2H + H { A = 5.00E+13 n = .00 E = .00 }
|
228 |
G22f: T-CH2 + CO + M9 -> CH2CO + M9 { A = 2.69E+33 n = -5.11 E = 29.69
|
229 |
Ai= 8.10E+11 ni= .50 Ei= 18.87
|
230 |
fcA = 0.4093 fctA = 275
|
231 |
fcb = 0.5907 fctb = 1226
|
232 |
fcc = 1.0 fctc = 5185 }
|
233 |
G23f: T-CH2 + CH -> C2H2 + H { A = 4.00E+13 n = .00 E = .00 }
|
234 |
G24f: T-CH2 + T-CH2 -> C2H2 + H2 { A = 1.60E+15 n = .00 E = 49.97 }
|
235 |
G25 : T-CH2 + T-CH2 -> C2H2 + 2 H { A = 2.00E+14 n = .00 E = 45.98 }
|
236 |
|
237 |
|
238 |
# Methylene (singlet)
|
239 |
# -------------------
|
240 |
|
241 |
G26f: S-CH2 + N2 -> T-CH2 + N2 { A = 1.50E+13 n = .00 E = 2.51 }
|
242 |
G27f: S-CH2 + AR -> T-CH2 + AR { A = 9.00E+12 n = .00 E = 2.51 }
|
243 |
G28f: S-CH2 + CO -> T-CH2 + CO { A = 9.00E+12 n = .00 E = .00 }
|
244 |
G29f: S-CH2 + CO2 -> T-CH2 + CO2 { A = 7.00E+12 n = .00 E = .00 }
|
245 |
G30f: S-CH2 + H2O -> T-CH2 + H2O { A = 3.00E+13 n = .00 E = .00 }
|
246 |
|
247 |
G31f: S-CH2 + H -> CH + H2 { A = 3.00E+13 n = .00 E = .00 }
|
248 |
G32f: S-CH2 + O -> CO + H2 { A = 1.50E+13 n = .00 E = .00 }
|
249 |
G33f: S-CH2 + O -> HCO + H { A = 1.50E+13 n = .00 E = .00 }
|
250 |
G34f: S-CH2 + H2 -> CH3 + H { A = 7.00E+13 n = .00 E = .00 }
|
251 |
G35 : S-CH2 + O2 -> CO + OH + H { A = 2.80E+13 n = .00 E = .00 }
|
252 |
G36f: S-CH2 + O2 -> CO + H2O { A = 1.20E+13 n = .00 E = .00 }
|
253 |
|
254 |
G37f: S-CH2 + OH -> CH2O + H { A = 3.00E+13 n = .00 E = .00 }
|
255 |
G38 : S-CH2 + H2O -> CH2O + H2 { A = 6.82E+10 n = .25 E = -3.91 }
|
256 |
G39f: S-CH2 + CO2 -> CH2O + CO { A = 1.40E+13 n = .00 E = .00 }
|
257 |
|
258 |
|
259 |
# Formaldehyde
|
260 |
# ------------
|
261 |
|
262 |
# Fridrichs, Davidson, Hanson 2004
|
263 |
# k0 fitted to reproduce k(1atm) - Same Fc as before
|
264 |
G40f: CH2O + M9 -> HCO + H + M9 { A = 1.11E+40 n = -6.42 E = 420.33
|
265 |
Ai= 8.36E+17 ni= -0.50 Ei= 373.00
|
266 |
fcA = 0.2176 fctA = 271
|
267 |
fcb = 0.7824 fctb = 2755
|
268 |
fcc = 1.0 fctc = 6570 }
|
269 |
G41f: CH2O + M9 -> CO + H2 + M9 { A = 1.47E+45 n = -7.83 E = 405.10
|
270 |
Ai= 1.23E+14 ni= .00 Ei= 347.00
|
271 |
fcA = 0.068 fctA = 197
|
272 |
fcb = 0.932 fctb = 1540
|
273 |
fcc = 1.0 fctc = 10300 }
|
274 |
|
275 |
# Wang, Dames, Davidson, Hanson 2014
|
276 |
G42f: CH2O + H -> HCO + H2 { A = 5.86E+03 n = 3.13 E = 6.34 }
|
277 |
|
278 |
# Xu, Zhu, Lin 2006
|
279 |
G43f: CH2O + OH -> HCO + H2O { A = 1.94E+06 n = 2.11 E = -7.06 }
|
280 |
|
281 |
G44f: CH2O + O -> HCO + OH { A = 3.90E+13 n = .00 E = 14.81 }
|
282 |
G45f: CH2O + O2 -> HCO + HO2 { A = 1.00E+14 n = .00 E = 167.36 }
|
283 |
G46f: CH2O + HO2 -> HCO + H2O2 { A = 5.60E+06 n = 2.00 E = 50.21 }
|
284 |
|
285 |
# Nguyen, Nguyen, Nguyen, Hoang, Vereecken 2014
|
286 |
# (reduced due to collision limit)
|
287 |
G47f: CH2O + CH -> CH2CO + H { A = 2.68E+14 n = -0.32 E = -3.21 }
|
288 |
|
289 |
|
290 |
# Methyl radical
|
291 |
# --------------
|
292 |
|
293 |
# Golden 2013
|
294 |
# Baulch et al.; Troe Ushakov
|
295 |
G48f: CH3 + H + M9 -> CH4 + M9 { A = 2.79E+34 n = -5.10 E = 11.65
|
296 |
Ai= 4.36E+13 ni= 0.19 Ei= .00
|
297 |
fcA = 0.37 fctA = 61
|
298 |
fcb = 0.63 fctb = 3315
|
299 |
fcc = 1.0 fctc = 1e10 }
|
300 |
|
301 |
# Harding, Klippenstein, Georgievskii 2005 - Total rate
|
302 |
# Xu, Ragunath, Lin 2015 - Branching ratios
|
303 |
G49f: CH3 + O -> CH2O + H { A = 3.32E+13 n = 0.05 E = -0.57 }
|
304 |
G50f: CH3 + O -> HCO + H2 { A = 2.22E+13 n = 0.05 E = -0.57 }
|
305 |
|
306 |
# Jasper, Klippenstein, Harding, Ruscic 2007 - fitted 1atm
|
307 |
# rate for S-CH2 80% larger than Xu, Xu, Lin 2007
|
308 |
G51f: CH3 + OH -> T-CH2 + H2O { A = 4.24E+04 n = 2.57 E = 16.73 }
|
309 |
G52f: CH3 + OH -> S-CH2 + H2O { A = 1.81E+15 n = -0.77 E = 5.54 }
|
310 |
|
311 |
# Petersen et al. 2007
|
312 |
G53f: CH3 + O2 -> CH3O + O { A = 1.38E+13 n = .00 E = 127.70 }
|
313 |
G54f: CH3 + O2 -> CH2O + OH { A = 5.87E+11 n = .00 E = 57.91 }
|
314 |
G55f: CH3 + O2 + M0 -> CH3O2 + M0 { A = 3.82E+31 n = -4.89 E = 14.36
|
315 |
Ai= 1.01E+08 ni= 1.63 Ei= .00
|
316 |
fca = 0.955 fcta = 880.1
|
317 |
fcb = 0.045 fctb = 2.5E+9
|
318 |
fcc = 1 fctc = 1.786E+09 }
|
319 |
G56f: CH3O2 + CH3 -> CH3O + CH3O { A = 1.00E+13 n = .00 E = -5.02 }
|
320 |
G57 : CH3O2 + CH3O2 -> CH3O + CH3O + O2 { A = 1.40E+16 n = -1.61 E = 7.78 }
|
321 |
G58 : CH3O2 + HO2 -> CH3O + OH + O2 { A = 2.47E+11 n = .00 E = -6.57 }
|
322 |
G59 : CH3O2 + CH2O -> CH3O + OH + HCO { A = 1.99E+12 n = .00 E = 48.83 }
|
323 |
|
324 |
# Jasper, Klippensteion, Harding 2009
|
325 |
G60f: CH3 + HO2 -> CH3O + OH { A = 1.00E+12 n = 0.29 E = -2.87 }
|
326 |
G61f: CH3 + HO2 -> CH4 + O2 { A = 1.19E+05 n = 2.23 E = -12.65 }
|
327 |
|
328 |
G62f: CH3 + H2O2 -> CH4 + HO2 { A = 2.45E+04 n = 2.47 E = 21.67 }
|
329 |
G63f: CH3 + HCO -> CH4 + CO { A = 2.65E+13 n = .00 E = .00 }
|
330 |
G64f: CH3 + CH2O -> CH4 + HCO { A = 3.32E+03 n = 2.81 E = 24.52 }
|
331 |
|
332 |
G65f: CH3 + C -> C2H2 + H { A = 5.00E+13 n = .00 E = .00 }
|
333 |
G66f: CH3 + CH -> C2H3 + H { A = 3.00E+13 n = .00 E = .00 }
|
334 |
G67f: CH3 + T-CH2 -> C2H4 + H { A = 1.00E+14 n = .00 E = .00 }
|
335 |
G68f: CH3 + S-CH2 -> C2H4 + H { A = 1.20E+13 n = .00 E = -2.39 }
|
336 |
G69f: CH3 + CH3 -> C2H5 + H { A = 6.84E+12 n = 0.10 E = 44.35 }
|
337 |
|
338 |
|
339 |
# Methoxy/hydroxymethyl radicals
|
340 |
# ------------------------------
|
341 |
|
342 |
# Dames & Golden 2013
|
343 |
G70f: CH2OH + M11 -> CH2O + H + M11 { A = 3.50E+21 n = -1.99 E = 100.41
|
344 |
Ai= 7.37E+10 ni= 0.81 Ei= 165.61
|
345 |
fcA = 0.156 fctA = 900
|
346 |
fcb = 0.844 fctb = 1
|
347 |
fcc = 1.0 fctc = 3315 }
|
348 |
G71f: CH3O + M11 -> CH2O + H + M11 { A = 6.02E+16 n = -0.55 E = 75.41
|
349 |
Ai= 1.13E+10 ni= 1.21 Ei= 100.77
|
350 |
fcA = 0.659 fctA = 28
|
351 |
fcb = 0.341 fctb = 1000
|
352 |
fcc = 1.0 fctc = 2339 }
|
353 |
|
354 |
|
355 |
# Xu, Xu, Lin 2007
|
356 |
G72f: CH3O + H -> CH3 + OH { A = 4.65E+13 n = 0.28 E = 0.12 }
|
357 |
G73f: CH2OH + H -> CH3 + OH { A = 1.82E+13 n = 0.16 E = 0.47 }
|
358 |
G74f: CH3O + H -> CH2O + H2 { A = 7.59E+08 n = 1.50 E = -2.17 }
|
359 |
G75f: CH2OH + H -> CH2O + H2 { A = 4.01E+06 n = 1.86 E = 0.62 }
|
360 |
|
361 |
G76f: CH3O + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 }
|
362 |
G77f: CH3O + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 }
|
363 |
|
364 |
# Chai, Hu, Dibble 2014
|
365 |
G78f: CH3O + O2 -> CH2O + HO2 { A = 2.29E+03 n = 2.40 E = 1.73 }
|
366 |
|
367 |
G79f: CH2OH + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 }
|
368 |
G80f: CH2OH + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 }
|
369 |
|
370 |
# Grotheer et al. 1988
|
371 |
G81f: CH2OH + O2 -> CH2O + HO2 { A = 2.41E+14 n = .00 E = 20.99 }
|
372 |
|
373 |
|
374 |
# Methane
|
375 |
# -------
|
376 |
|
377 |
G82f: CH4 + H -> CH3 + H2 { A = 6.60E+08 n = 1.62 E = 45.36 }
|
378 |
G83f: CH4 + O -> CH3 + OH { A = 1.02E+09 n = 1.50 E = 35.98 }
|
379 |
G84f: CH4 + OH -> CH3 + H2O { A = 1.00E+08 n = 1.60 E = 13.05 }
|
380 |
G85f: CH4 + T-CH2 -> CH3 + CH3 { A = 2.46E+06 n = 2.00 E = 34.60 }
|
381 |
G86f: CH4 + S-CH2 -> CH3 + CH3 { A = 1.60E+13 n = .00 E = -2.39 }
|
382 |
|
383 |
G87f: CH4 + CH -> C2H4 + H { A = 6.00E+13 n = .00 E = .00 }
|
384 |
|
385 |
|
386 |
# Methanol
|
387 |
# --------
|
388 |
|
389 |
# Jasper, Klippenstein, Harding, Ruscic 2007 - refitted
|
390 |
G90f: CH3OH + M9 -> CH3 + OH + M9 { A = 5.39E+51 n = -9.36 E = 435.03
|
391 |
Ai= 2.08E+18 ni= -0.61 Ei= 387.21
|
392 |
fcA = 0.2344 fctA = 59.51
|
393 |
fcb = 0.7656 fctb = 1910
|
394 |
fcc = 1.0 fctc = 9374 }
|
395 |
G91f: CH3OH + M9 -> S-CH2 + H2O + M9 { A = 7.76E+48 n = -8.68 E = 420.25
|
396 |
Ai= 3.12E+18 ni= -1.02 Ei= 383.74
|
397 |
fcA = 0.0078 fctA = 47310
|
398 |
fcb = 0.9922 fctb = 943
|
399 |
fcc = 1.0 fctc = 47110 }
|
400 |
|
401 |
# Meana-Paneda, Truhlar, Fernandez-Ramos 2011
|
402 |
G92f: CH3OH + H -> CH2OH + H2 { A = 1.54E+06 n = 2.35 E = 24.73 }
|
403 |
G93f: CH3OH + H -> CH3O + H2 { A = 5.48E+06 n = 2.15 E = 46.44 }
|
404 |
|
405 |
G94f: CH3OH + O -> CH2OH + OH { A = 3.88E+05 n = 2.50 E = 12.97 }
|
406 |
G95f: CH3OH + O -> CH3O + OH { A = 1.30E+05 n = 2.50 E = 20.92 }
|
407 |
|
408 |
# Zaczek, Lam, Davidson, Hanson 2014 - Total rate
|
409 |
# Rasmussen, Wassard et al. 2008 - branching ratios
|
410 |
G96f: CH3OH + OH -> CH2OH + H2O { A = 5.14E+04 n = 2.62 E = -2.85 }
|
411 |
G97f: CH3OH + OH -> CH3O + H2O { A = 5.71E+03 n = 2.62 E = -2.85 }
|
412 |
|
413 |
# Peukert & Michael 2013
|
414 |
G98f: CH3OH + CH3 -> CH2OH + CH4 { A = 4.90E+12 n = 0.01 E = 63.09 }
|
415 |
G99f: CH3OH + CH3 -> CH3O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 }
|
416 |
|
417 |
# Klippenstein, Harding, Davis, Tomlin, Skodje 2011
|
418 |
G100: CH3OH + O2 -> CH2OH + HO2 { A = 3.58E+05 n = 2.27 E = 178.92 }
|
419 |
|
420 |
# Alecu & Truhlar 2011
|
421 |
G101f: CH3OH + HO2 -> CH2OH + H2O2 { A = 1.62E-04 n = 4.99 E = 44.26 }
|
422 |
G102f: CH3OH + HO2 -> CH3O + H2O2 { A = 8.65E-01 n = 3.89 E = 77.04 }
|
423 |
|
424 |
|
425 |
# Acetyl radical
|
426 |
# --------------
|
427 |
|
428 |
G104f: C2H + H + M9 -> C2H2 + M9 { A = 2.60E+33 n = -4.80 E = 7.95
|
429 |
Ai= 1.00E+17 ni= -1.00 Ei= .00
|
430 |
fcA = 0.3536 fctA = 132
|
431 |
fcb = 0.6464 fctb = 1315
|
432 |
fcc = 1.0 fctc = 5566 }
|
433 |
G105f: C2H + O -> CH + CO { A = 5.00E+13 n = .00 E = .00 }
|
434 |
G106f: C2H + OH -> HCCO + H { A = 2.00E+13 n = .00 E = .00 }
|
435 |
G107f: C2H + O2 -> HCO + CO { A = 1.00E+13 n = .00 E = -3.16 }
|
436 |
|
437 |
# Carl, Vereecken & Peeters 2007
|
438 |
G108f: C2H + H2 -> C2H2 + H { A = 2.36E+05 n = 2.57 E = 1.08 }
|
439 |
|
440 |
|
441 |
# Ketenyl radical
|
442 |
# ---------------
|
443 |
|
444 |
G109f: HCCO + H -> S-CH2 + CO { A = 1.00E+14 n = .00 E = .00 }
|
445 |
G110f: HCCO + CH -> C2H2 + CO { A = 5.00E+13 n = .00 E = .00 }
|
446 |
G111f: HCCO + T-CH2 -> C2H3 + CO { A = 3.00E+13 n = .00 E = .00 }
|
447 |
G112f: HCCO + CH3 -> C2H4 + CO { A = 5.00E+13 n = .00 E = .00 }
|
448 |
|
449 |
# Chikan, Leone 2005
|
450 |
G113 : HCCO + O -> HCO + CO { A = 7.83E+13 n = .00 E = .00 }
|
451 |
G114 : HCCO + O -> CO2 + CH { A = 4.82E+12 n = .00 E = .00 }
|
452 |
|
453 |
# Mai, Raghunath, Le, Huynh, Nam, Lin 2014
|
454 |
# Assumed decomposition of HCOH into HCO+H
|
455 |
G115 : HCCO + OH -> CO + HCO + H { A = 2.62E+15 n = -0.41 E = 4.21 }
|
456 |
G116f: HCCO + OH -> T-CH2 + CO2 { A = 8.97E+04 n = 2.09 E = -9.19 }
|
457 |
|
458 |
# Klippenstein, Miller, Harding 2002
|
459 |
G117 : HCCO + O2 -> CO2 + CO + H { A = 4.78E+12 n = -0.14 E = 4.81 }
|
460 |
G118 : HCCO + O2 -> 2CO + OH { A = 1.91E+11 n = -0.02 E = 4.28 }
|
461 |
|
462 |
|
463 |
# Acetylene
|
464 |
# ---------
|
465 |
|
466 |
# Miller & Klippenstein 2004
|
467 |
# Refitted TROE form
|
468 |
G119f: C2H2 + H + M9 -> C2H3 + M9 { A = 9.06E+31 n = -4.66 E = 15.82
|
469 |
Ai= 1.71E+10 ni= 1.27 Ei= 11.33
|
470 |
fcA = 0.751 fctA = 12.1
|
471 |
fcb = 0.249 fctb = 10000
|
472 |
fcc = 1.0 fctc = 5493 }
|
473 |
|
474 |
# Nguyen, Vereecken, Peeters 2006 - Total rate
|
475 |
# Rajak & Maiti 2010 - Branching ratios
|
476 |
G120f: C2H2 + O -> HCCO + H { A = 2.96E+09 n = 1.28 E = 10.34 }
|
477 |
G121f: C2H2 + O -> T-CH2 + CO { A = 7.40E+08 n = 1.28 E = 10.34 }
|
478 |
|
479 |
# Tsang & Hampson 1986
|
480 |
# Modified for Collision Limit
|
481 |
G122f: C2H + OH -> C2H2 + O { A = 1.81E+13 n = .00 E = .00 }
|
482 |
|
483 |
# Senosiain, Klippenstein & Miller 2005
|
484 |
# HCCOH lumped into CH2CO
|
485 |
G123f: C2H2 + OH -> C2H + H2O { A = 2.63E+06 n = 2.14 E = 71.38 }
|
486 |
G124f: C2H2 + OH -> CH2CO + H { A = 2.10E+01 n = 3.22 E = -1.76 }
|
487 |
G125f: C2H2 + OH -> CH3 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
|
488 |
|
489 |
# Laskin & Wang 1999
|
490 |
G126f: C2H2 + M9 -> H2C2 + M9 { A = 2.45E+15 n = -0.64 E = 207.94 }
|
491 |
G127f: H2C2 + O2 -> 2 HCO { A = 1.00E+13 n = .00 E = .00 }
|
492 |
|
493 |
|
494 |
# Ketene
|
495 |
# ------
|
496 |
# Updated by Eiteneer & Frenklach 2003
|
497 |
|
498 |
G128f: CH2CO + H -> HCCO + H2 { A = 5.00E+13 n = .00 E = 33.47 }
|
499 |
G129f: CH2CO + O -> HCCO + OH { A = 1.00E+13 n = .00 E = 33.47 }
|
500 |
G130f: CH2CO + OH -> HCCO + H2O { A = 7.50E+12 n = .00 E = 8.37 }
|
501 |
G131f: CH2CO + T-CH2 -> HCCO + CH3 { A = 3.60E+13 n = .00 E = 46.02 }
|
502 |
|
503 |
# Woods & Haynes 1994
|
504 |
G132f: CH2CO + CH3 -> HCCO + CH4 { A = 7.50E+12 n = .00 E = 54.39 }
|
505 |
G133f: CH2CO + CH3 -> C2H5 + CO { A = 9.00E+10 n = .00 E = .00 }
|
506 |
|
507 |
# Senosiain, Klippenstein & Miller 2006
|
508 |
G134f: CH2CO + H -> CH3 + CO { A = 7.77E+08 n = 1.45 E = 11.63 }
|
509 |
|
510 |
# Lee & Bozzelli 2002
|
511 |
G135f: CH2CO + OH -> CH2OH + CO { A = 5.00E+12 n = .00 E = .00 }
|
512 |
G136f: CH2CO + T-CH2 -> C2H4 + CO { A = 1.00E+12 n = .00 E = .00 }
|
513 |
|
514 |
G137f: CH2CO + O -> T-CH2 + CO2 { A = 1.75E+12 n = .00 E = 5.65 }
|
515 |
|
516 |
|
517 |
# Vinyl radical
|
518 |
# -------------
|
519 |
|
520 |
G138f: C2H3 + H + M9 -> C2H4 + M9 { A = 1.40E+30 n = -3.86 E = 13.89
|
521 |
Ai= 6.08E+12 ni= 0.27 Ei= 1.17
|
522 |
fcA = 0.218 fctA = 207.5
|
523 |
fcb = 0.782 fctb = 2663
|
524 |
fcc = 1.0 fctc = 6095 }
|
525 |
G139f: C2H3 + H -> C2H2 + H2 { A = 3.00E+13 n = .00 E = .00 }
|
526 |
|
527 |
# Harding, Klippenstein & Georgievskii 2005
|
528 |
G140f: C2H3 + O -> CH3 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
|
529 |
|
530 |
G141f: C2H3 + OH -> C2H2 + H2O { A = 5.00E+12 n = .00 E = .00 }
|
531 |
G142f: C2H3 + O2 -> C2H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
|
532 |
|
533 |
# Stoliarov et al. 2002
|
534 |
G143f: C2H3 + CH3 -> C2H2 + CH4 { A = 9.03E+12 n = .00 E = -3.20 }
|
535 |
|
536 |
# Oguchi, Sato, Matsui 2009
|
537 |
# Matsugi, Miyoshi 2014
|
538 |
G144f: C2H3 + O2 -> CH2CHO + O { A = 3.80E+11 n = 0.19 E = 0.20 }
|
539 |
G145f: C2H3 + O2 -> CH2O + HCO { A = 4.05E+17 n = -1.86 E = 4.88 }
|
540 |
G146 : C2H3 + O2 -> CH2O + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 }
|
541 |
|
542 |
G147f: C2H3 + H2O2 -> C2H4 + HO2 { A = 1.21E+10 n = .00 E = -2.49 }
|
543 |
G148f: C2H3 + HCO -> C2H4 + CO { A = 9.00E+13 n = .00 E = .00 }
|
544 |
|
545 |
|
546 |
# CH2CHO
|
547 |
# ------
|
548 |
|
549 |
# Senosiain, Klippenstein & Miller 2006
|
550 |
G149f: CH2CHO -> CH2CO + H { A = 1.32E+34 n = -6.57 E = 202.45 }
|
551 |
G150f: CH2CHO -> CH3 + CO { A = 6.51E+34 n = -6.87 E = 197.46 }
|
552 |
|
553 |
# Same as for C2H5 + O
|
554 |
G151f: CH2CHO + O -> CH2O + HCO { A = 3.17E+13 n = 0.03 E = -1.65 }
|
555 |
|
556 |
G152 : CH2CHO + O2 -> CH2O + CO + OH { A = 1.81E+10 n = .00 E = 0.00 }
|
557 |
G153 : CH2CHO + O2 -> 2 HCO + OH { A = 2.35E+10 n = .00 E = 0.00 }
|
558 |
G154f: CH2CHO + H -> CH2CO + H2 { A = 1.10E+13 n = .00 E = 0.00 }
|
559 |
G155f: CH2CHO + OH -> CH2CO + H2O { A = 1.20E+13 n = .00 E = 0.00 }
|
560 |
|
561 |
G156f: CH2CHO + H -> CH3 + HCO { A = 2.20E+13 n = .00 E = 0.00 }
|
562 |
G157f: CH2CHO + OH -> CH2OH + HCO { A = 3.01E+13 n = .00 E = 0.00 }
|
563 |
G158f: CH2CHO + CH3 -> C2H5 + HCO { A = 4.90E+14 n = -0.50 E = .00 }
|
564 |
|
565 |
|
566 |
# Acetaldehyde
|
567 |
# ------------
|
568 |
# Mendes, Zhou, Curran 2014
|
569 |
# (O/O2 rates as before/CH2O)
|
570 |
# (OH rate from CH2O x 0.5)
|
571 |
|
572 |
# Sivaramakrishnan, Michael, Klippenstein 2010
|
573 |
G159f: CH3CHO + M9 -> CH3 + HCO + M9 { A = 1.63E+59 n =-11.34 E = 401.32
|
574 |
Ai= 2.72E+22 ni= -1.74 Ei= 361.33
|
575 |
fcA = 0.0 fctA = 1
|
576 |
fcb = 0.0 fctb = 1
|
577 |
fcc = 0.138 fctc = -670 }
|
578 |
G160 : CH3CHO + H -> CH3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
|
579 |
G161f: CH3CHO + H -> CH2CHO + H2 { A = 2.72E+03 n = 3.10 E = 21.78 }
|
580 |
|
581 |
G162 : CH3CHO + O -> CH3 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
|
582 |
G163 : CH3CHO + OH -> CH3 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
|
583 |
G164 : CH3CHO + O2 -> CH3 + CO + HO2 { A = 5.00E+13 n = .00 E = 167.36 }
|
584 |
G165 : CH3CHO + HO2 -> CH3 + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 }
|
585 |
G166 : CH3CHO + CH3 -> CH3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
|
586 |
|
587 |
G167f: CH3CHO + O -> CH2CHO + OH { A = 2.92E+12 n = .00 E = 7.57 }
|
588 |
G168f: CH3CHO + OH -> CH2CHO + H2O { A = 6.06E-01 n = 3.90 E = -4.47 }
|
589 |
G169f: CH3CHO + HO2 -> CH2CHO + H2O2 { A = 5.43E-02 n = 4.10 E = 78.02 }
|
590 |
G170f: CH3CHO + CH3 -> CH2CHO + CH4 { A = 1.44E+00 n = 3.70 E = 37.06 }
|
591 |
|
592 |
|
593 |
# Ethylene
|
594 |
# --------
|
595 |
|
596 |
# Ren, Davidson, Hanson 2012
|
597 |
G171 : C2H4 + M9 -> H2C2 + H2 + M9 { A = 3.71E+16 n = .00 E = 283.76 }
|
598 |
|
599 |
# Miller & Klippenstein 2004
|
600 |
# Refitted TROE form
|
601 |
G172f: C2H4 + H + M9 -> C2H5 + M9 { A = 2.89E+39 n = -6.64 E = 24.14
|
602 |
Ai= 1.37E+09 ni= 1.46 Ei= 5.67
|
603 |
fcA = 0.74 fctA = 361.7
|
604 |
fcb = 0.26 fctb = 10000
|
605 |
fcc = 1.0 fctc = 9096 }
|
606 |
|
607 |
# Tautermann, Wellenzohn, Clary 2006 (written as reversed)
|
608 |
# 10% larger than Huynh, Panasewicz, Ratkiewicz, Truong 2007
|
609 |
# Close to the recommendation of Baulch et al. 2005
|
610 |
G173f: C2H4 + H -> C2H3 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
|
611 |
|
612 |
# Nguyen, Vereecken, Hou, Nguyen, Peeters 2005
|
613 |
G174f: C2H4 + O -> CH2CHO + H { A = 7.66E+09 n = 0.88 E = 4.77 }
|
614 |
G175f: C2H4 + O -> T-CH2 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 }
|
615 |
G176f: C2H4 + O -> CH3 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 }
|
616 |
|
617 |
# Vasu, Hong, Davidson, Hanson, Golden 2010
|
618 |
G177f: C2H4 + OH -> C2H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 }
|
619 |
|
620 |
# Wang 2001
|
621 |
G178f: C2H4 + O2 -> C2H3 + HO2 { A = 4.22E+13 n = .00 E = 259.83 }
|
622 |
G179 : C2H4 + O2 -> CH3 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 }
|
623 |
|
624 |
# Miller & Klippenstein 2013
|
625 |
G180f: C2H4 + CH3 -> C2H3 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 }
|
626 |
|
627 |
G181f: C2H4 + CH3 + M9 -> N-C3H7 + M9 { A = 3.00E+63 n = -14.6 E = 76.02
|
628 |
Ai= 2.55E+06 ni= 1.60 Ei= 23.85
|
629 |
fcA = 0.8106 fctA = 277
|
630 |
fcb = 0.1894 fctb = 8748
|
631 |
fcc = 1.0 fctc = 7891 }
|
632 |
|
633 |
|
634 |
# Ethyl radical
|
635 |
# -------------
|
636 |
|
637 |
G182f: C2H5 + H + M9 -> C2H6 + M9 { A = 1.99E+41 n = -7.08 E = 27.97
|
638 |
Ai= 5.21E+17 ni= -0.99 Ei= 6.61
|
639 |
fcA = 0.1578 fctA = 125
|
640 |
fcb = 0.8422 fctb = 2219
|
641 |
fcc = 1.0 fctc = 6882 }
|
642 |
|
643 |
G183f: C2H5 + H -> C2H4 + H2 { A = 2.00E+12 n = .00 E = .00 }
|
644 |
G184f: C2H5 + OH -> C2H4 + H2O { A = 2.41E+13 n = .00 E = .00 }
|
645 |
|
646 |
# Miller, Klippenstein & Robertson 2000
|
647 |
G185f: C2H5 + O2 -> C2H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 }
|
648 |
|
649 |
# Zhu, Xu & Lin 2004
|
650 |
G186f: C2H5 + CH3 -> C2H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 }
|
651 |
|
652 |
# Harding, Klippenstein & Georgievskii 2005
|
653 |
G187f: C2H5 + O -> CH3 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 }
|
654 |
|
655 |
# Ludwig et al. 2006
|
656 |
G188f: C2H5 + HO2 -> C2H5O + OH { A = 3.10E+13 n = .00 E = .00 }
|
657 |
|
658 |
G189f: C2H5 + HCO -> C2H6 + CO { A = 1.20E+14 n = .00 E = .00 }
|
659 |
G190f: C2H5 + HO2 -> C2H6 + O2 { A = 3.00E+11 n = .00 E = .00 }
|
660 |
G191f: C2H5 + HO2 -> C2H4 + H2O2 { A = 3.00E+11 n = .00 E = .00 }
|
661 |
|
662 |
|
663 |
# Ethoxy radical
|
664 |
# --------------
|
665 |
|
666 |
# Dames 2014
|
667 |
G192f: C2H5O + M9 -> CH3 + CH2O + M9 { A = 4.70E+25 n = -3.00 E = 69.17
|
668 |
Ai= 6.31E+10 ni= 0.93 Ei= 71.54
|
669 |
fcA = 0.574 fctA = 0.3
|
670 |
fcb = 0.426 fctb = 2046
|
671 |
fcc = 1.0 fctc = 1e5 }
|
672 |
|
673 |
# Baulch et al. 2005
|
674 |
G193f: C2H5O + O2 -> CH3CHO + HO2 { A = 2.29E+10 n = .00 E = 3.66 }
|
675 |
|
676 |
|
677 |
# Ethane
|
678 |
# ------
|
679 |
|
680 |
# Oehlschlaeger et al. 2005
|
681 |
G194f: C2H6 + M9 -> 2 CH3 + M9 { A = 3.72E+65 n =-13.14 E = 425.01
|
682 |
Ai= 1.88E+50 ni= -9.72 Ei= 449.12
|
683 |
fcA = 0.61 fctA = 100
|
684 |
fcb = 0.39 fctb = 1900
|
685 |
fcc = 1.0 fctc = 6000 }
|
686 |
|
687 |
# Chakraborty, Zhao, Lin, & Truhlar 2006
|
688 |
# Fit 500-2000K
|
689 |
G195f: C2H6 + H -> C2H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 }
|
690 |
|
691 |
# Huynh, Zhang, Truong 2008
|
692 |
G196f: C2H6 + O -> C2H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 }
|
693 |
|
694 |
# Krasnoperov & Michael 2004
|
695 |
G197f: C2H6 + OH -> C2H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 }
|
696 |
|
697 |
# Carstensen & Dean 2005
|
698 |
G198f: C2H6 + HO2 -> C2H5 + H2O2 { A = 2.61E+02 n = 3.37 E = 66.58 }
|
699 |
|
700 |
G199f: C2H6 + S-CH2 -> C2H5 + CH3 { A = 4.00E+13 n = .00 E = -2.30 }
|
701 |
|
702 |
# Peukert, Labbe, Sivaramakrishnan, Michael 2013
|
703 |
G200f: C2H6 + CH3 -> C2H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 }
|
704 |
|
705 |
|
706 |
# Propyl radicals
|
707 |
# ---------------
|
708 |
|
709 |
|
710 |
# Curran 2006 - HPL
|
711 |
G201f: C3H6 + H + M9 -> N-C3H7 + M9 { A = 6.26E+38 n = -6.66 E = 29.29
|
712 |
Ai= 2.50E+11 ni= 0.51 Ei= 10.96
|
713 |
fcA = 0.0 fctA = 1000
|
714 |
fcb = 1.0 fctb = 1310
|
715 |
fcc = 1.0 fctc = 48097 }
|
716 |
G202f: C3H6 + H + M9 -> I-C3H7 + M9 { A = 8.70E+42 n = -7.50 E = 19.75
|
717 |
Ai= 4.24E+11 ni= 0.51 Ei= 5.15
|
718 |
fcA = 0.0 fctA = 1000
|
719 |
fcb = 1.0 fctb = 645.4
|
720 |
fcc = 1.0 fctc = 6844.3 }
|
721 |
|
722 |
G203f: N-C3H7 + H -> C2H5 + CH3 { A = 3.70E+24 n = -2.92 E = 52.32 }
|
723 |
G204f: I-C3H7 + H -> C2H5 + CH3 { A = 1.40E+28 n = -3.94 E = 66.59 }
|
724 |
G205f: N-C3H7 + H -> C3H6 + H2 { A = 1.80E+12 n = .00 E = .00 }
|
725 |
G206f: I-C3H7 + H -> C3H6 + H2 { A = 3.20E+12 n = .00 E = .00 }
|
726 |
G207f: N-C3H7 + O -> C2H5 + CH2O { A = 9.60E+13 n = .00 E = .00 }
|
727 |
G208f: I-C3H7 + O -> CH3CHO + CH3 { A = 9.60E+13 n = .00 E = .00 }
|
728 |
G209f: N-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 }
|
729 |
G210f: I-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 }
|
730 |
|
731 |
# DeSain, Miller, Klippenstein & Taatjes 2003
|
732 |
G211f: N-C3H7 + O2 -> C3H6 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 }
|
733 |
G212f: I-C3H7 + O2 -> C3H6 + HO2 { A = 6.70E+20 n = -3.02 E = 10.48 }
|
734 |
|
735 |
# Knyazev & Slagle 2001 - Total rate
|
736 |
# Shafir, Slagle & Knyazev 2003 - Branching ratio
|
737 |
G213f: N-C3H7 + CH3 -> C3H6 + CH4 { A = 3.31E+12 n = .00 E = -3.22 }
|
738 |
|
739 |
|
740 |
# Propane
|
741 |
# -------
|
742 |
|
743 |
# From Tsang 1988
|
744 |
G214f: N-C3H7 + H + M9 -> C3H8 + M9 { A = 4.42E+61 n =-13.55 E = 47.52
|
745 |
Ai= 3.61E+13 ni= .00 Ei= .00
|
746 |
fcA = 0.685 fctA = 369
|
747 |
fcb = 0.315 fctb = 3285
|
748 |
fcc = 1.0 fctc = 6667 }
|
749 |
G215f: I-C3H7 + H + M9 -> C3H8 + M9 { A = 1.70E+58 n =-12.08 E = 47.13
|
750 |
Ai= 2.40E+13 ni= .00 Ei= .00
|
751 |
fcA = 0.502 fctA = 1314
|
752 |
fcb = 0.498 fctb = 1314
|
753 |
fcc = 1.0 fctc = 50000 }
|
754 |
|
755 |
# Oehlschlaeger et al. 2005
|
756 |
G216f: C3H8 + M9 -> C2H5 + CH3 + M9 { A = 5.64E+74 n =-15.74 E = 413.04
|
757 |
Ai= 1.29E+37 ni= -5.84 Ei= 407.47
|
758 |
fcA = 0.69 fctA = 50
|
759 |
fcb = 0.31 fctb = 3000
|
760 |
fcc = 1.0 fctc = 9000 }
|
761 |
# Carstensen & Dean 2009
|
762 |
G217f: C3H8 + H -> N-C3H7 + H2 { A = 9.36E+07 n = 1.97 E = 34.31 }
|
763 |
G218f: C3H8 + H -> I-C3H7 + H2 { A = 7.60E+07 n = 1.86 E = 23.43 }
|
764 |
|
765 |
G219f: C3H8 + O -> N-C3H7 + OH { A = 1.90E+05 n = 2.68 E = 15.55 }
|
766 |
G220f: C3H8 + O -> I-C3H7 + OH { A = 4.76E+04 n = 2.71 E = 8.81 }
|
767 |
|
768 |
# Sivaramkrishnan, Srinivasan, Su, Michael 2009
|
769 |
G221f: C3H8 + OH -> N-C3H7 + H2O { A = 5.15E+03 n = 2.94 E = -1.75 }
|
770 |
G222f: C3H8 + OH -> I-C3H7 + H2O { A = 1.81E+05 n = 2.44 E = -2.24 }
|
771 |
|
772 |
G223f: C3H8 + CH3 -> N-C3H7 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 }
|
773 |
G224f: C3H8 + CH3 -> I-C3H7 + CH4 { A = 1.51E+00 n = 3.46 E = 29.93 }
|
774 |
G225f: C3H8 + HO2 -> N-C3H7 + H2O2 { A = 4.76E+04 n = 2.55 E = 69.00 }
|
775 |
G226f: C3H8 + HO2 -> I-C3H7 + H2O2 { A = 9.63E+03 n = 2.60 E = 58.20 }
|
776 |
|
777 |
|
778 |
|
779 |
#=========================================================================#
|
780 |
# #
|
781 |
# "Experimental and Modeling Study of Shock-Tube Oxidation of Acetylene" #
|
782 |
# B. Eiteneer and M. Frenklach #
|
783 |
# Int. J. Chem. Kinet. 35, 391:414 (2003) #
|
784 |
# #
|
785 |
#=========================================================================#
|
786 |
|
787 |
|
788 |
# Propynylidene
|
789 |
# -------------
|
790 |
|
791 |
# Nguyen, Mebel, Lin, Kaiser 2001
|
792 |
# Loison, Bergeat 2008 (reduced to collision rate)
|
793 |
R004f: C2H2 + CH -> C3H2 + H { A = 1.89E+14 n = .00 E = .00 }
|
794 |
|
795 |
# Boullart, Devriendt, Borns, Peeters 1996
|
796 |
R005f: C3H2 + O -> C2H + HCO { A = 1.36E+14 n = .00 E = .00 }
|
797 |
|
798 |
R006f: C3H2 + OH -> C2H2 + HCO { A = 1.00E+13 n = .00 E = .00 }
|
799 |
R007f: C3H2 + O2 -> HCCO + CO + H { A = 1.25E+11 n = .00 E = 4.18 }
|
800 |
R008f: C3H2 + CH -> C4H2 + H { A = 5.00E+13 n = .00 E = .00 }
|
801 |
R009f: C3H2 + T-CH2 -> N-C4H3 + H { A = 5.00E+13 n = .00 E = .00 }
|
802 |
R010f: C3H2 + CH3 -> C4H4 + H { A = 5.00E+12 n = .00 E = .00 }
|
803 |
R011f: C3H2 + HCCO -> N-C4H3 + CO { A = 1.00E+13 n = .00 E = .00 }
|
804 |
|
805 |
|
806 |
# Propynal
|
807 |
# --------
|
808 |
|
809 |
# Estimated
|
810 |
R012f: C2H + HCO -> C3H2O { A = 5.00E+13 n = .00 E = .00 }
|
811 |
# From P-C3H4 + H
|
812 |
R013f: C3H2O + H -> C2H2 + HCO { A = 3.46E+12 n = 0.44 E = 22.86 }
|
813 |
|
814 |
# Taken from CH3CHO
|
815 |
R014 : C3H2O + H -> C2H + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
|
816 |
R015 : C3H2O + O -> C2H + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
|
817 |
R016 : C3H2O + OH -> C2H + CO + H2O { A = 9.10E+05 n = 2.11 E = -7.06 }
|
818 |
R017 : C3H2O + O2 -> C2H + CO + HO2 { A = 5.00E+13 n = .00 E = 167.36 }
|
819 |
R018 : C3H2O + HO2 -> C2H + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 }
|
820 |
R019 : C3H2O + CH3 -> C2H + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
|
821 |
|
822 |
|
823 |
# Propargyl radical
|
824 |
# -----------------
|
825 |
|
826 |
R020f: C2H2 + HCCO -> C3H3 + CO { A = 1.00E+11 n = .00 E = 12.55 }
|
827 |
|
828 |
# Tsang & Hampson 1986
|
829 |
R021f: C2H + CH3 -> C3H3 + H { A = 2.41E+13 n = .00 E = .00 }
|
830 |
|
831 |
# Polino, Klippenstein, Harding, Georgievskii 2013
|
832 |
R022f: C2H2 + S-CH2 -> C3H3 + H { A = 3.97E+15 n = -0.57 E = -0.02 }
|
833 |
|
834 |
# 2x rate for C2H3+H
|
835 |
R023f: C3H2 + H + M9 -> C3H3 + M9 { A = 2.80E+30 n = -3.86 E = 13.89
|
836 |
Ai= 1.02E+13 ni= .27 Ei= 1.17
|
837 |
fcA = 0.218 fctA = 207.5
|
838 |
fcb = 0.782 fctb = 2663
|
839 |
fcc = 1.0 fctc = 6095 }
|
840 |
|
841 |
# Miller & Klippenstein 2003 (1bar)
|
842 |
R024f: C3H3 + H -> C3H2 + H2 { A = 1.10E+10 n = 1.13 E = 58.28 }
|
843 |
|
844 |
# Adapted from C2H2 + OH
|
845 |
R025f: C3H3 + OH -> C2H3CHO { A = 2.10E+01 n = 3.22 E = -1.76 }
|
846 |
R026f: C3H3 + OH -> C2H4 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
|
847 |
|
848 |
# 1/2 rate for C2H4+OH
|
849 |
R027f: C3H3 + OH -> C3H2 + H2O { A = 1.13E+05 n = 2.28 E = 10.32 }
|
850 |
|
851 |
# Lee, Nam & Choi 2006
|
852 |
# Kwon, Nam, Youn, Joo, Lee, & Choi 2006
|
853 |
# Slagle, Gmurczyk, Batt & Gutman 1991
|
854 |
R029f: C3H3 + O -> C3H2O + H { A = 1.38E+14 n = .00 E = .00 }
|
855 |
|
856 |
# Hahn, Klippenstein, Miller 2001
|
857 |
R030f: C3H3 + O2 -> CH2CO + HCO { A = 1.70E+05 n = 1.70 E = 6.28 }
|
858 |
|
859 |
R031 : C3H3 + HO2 -> C2H3 + CO + OH { A = 8.00E+11 n = .00 E = .00 }
|
860 |
|
861 |
# Wang 2001
|
862 |
R032f: C3H3 + HO2 -> A-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 }
|
863 |
R033f: C3H3 + HO2 -> P-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 }
|
864 |
R034f: P-C3H4 + O2 -> CH3 + HCO + CO { A = 4.00E+14 n = .00 E = 175.43 }
|
865 |
|
866 |
R035f: C3H3 + HCO -> A-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 }
|
867 |
R036f: C3H3 + HCO -> P-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 }
|
868 |
R037f: C3H3 + CH -> I-C4H3 + H { A = 5.00E+13 n = .00 E = .00 }
|
869 |
|
870 |
# Miller, Melius 1992
|
871 |
R038f: C3H3 + T-CH2 -> C4H4 + H { A = 5.00E+13 n = .00 E = .00 }
|
872 |
|
873 |
|
874 |
# Allene
|
875 |
# ------
|
876 |
|
877 |
# Thiesemann, Clifford, Taatjes, Klippenstein 2001
|
878 |
# Zhang, Maksyutenko, Kaiser 2012
|
879 |
R039f: C2H4 + CH -> A-C3H4 + H { A = 9.98E+14 n = -0.31 E = .00 }
|
880 |
|
881 |
# Miller, Senosiain, Klippenstein, Georgievskii 2008
|
882 |
# Refitted 800K-2500K - 1bar
|
883 |
R041f: A-C3H4 + H -> C2H2 + CH3 { A = 8.95E+13 n = -0.02 E = 47.07 }
|
884 |
R042f: A-C3H4 + H -> A-C3H5 { A = 2.01E+49 n =-10.77 E = 82.10 }
|
885 |
R043f: A-C3H4 + H -> T-C3H5 { A = 6.70E+42 n =-12.46 E = 68.45 }
|
886 |
|
887 |
# Giri, Fernandes, Bentz, Hippler, Olzmann 2011
|
888 |
R040f: A-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 }
|
889 |
|
890 |
# Same as for C2H4
|
891 |
R044f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 }
|
892 |
R045f: A-C3H4 + OH -> C3H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 }
|
893 |
R046f: A-C3H4 + CH3 -> C3H3 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 }
|
894 |
R047f: A-C3H4 + HO2 -> C3H3 + H2O2 { A = 9.76E+10 n = 0.12 E = 97.78 }
|
895 |
|
896 |
# Nguyen, Peeters & Vereecken 2006 - rate
|
897 |
# Leonori, Balucani et al. 2012 - products
|
898 |
R048f: A-C3H4 + O -> C2H4 + CO { A = 9.63E+06 n = 2.05 E = 0.75 }
|
899 |
|
900 |
# Liu, Maluc, Jonah 1988
|
901 |
R049f: A-C3H4 + OH -> CH2CO + CH3 { A = 4.03E+12 n = .00 E = -0.83 }
|
902 |
|
903 |
|
904 |
# Propyne
|
905 |
# -------
|
906 |
|
907 |
# Miller & Klippenstein 2003 (1bar)
|
908 |
R050f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 }
|
909 |
|
910 |
# Sheen, Rosado-Reyes, Tsang 2013
|
911 |
R051f: C2H2 + CH3 -> P-C3H4 + H { A = 1.48E+11 n = 0.60 E = 59.86 }
|
912 |
R052f: P-C3H4 + H -> A-C3H4 + H { A = 1.58E+18 n = -1.00 E = 50.72 }
|
913 |
|
914 |
# Miller, Senosiain, Klippenstein, Georgievskii 2008 - P=1bar
|
915 |
R053f: P-C3H4 + H -> T-C3H5 { A = 8.83E+52 n =-12.36 E = 68.81 }
|
916 |
R054f: P-C3H4 + H -> S-C3H5 { A = 1.53E+49 n =-11.97 E = 59.18 }
|
917 |
|
918 |
# Giri, Fernandes, Bentz, Hippler, Olzmann 2011
|
919 |
R055f: P-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 }
|
920 |
|
921 |
# 1/2 the rate for C2H6
|
922 |
R056f: P-C3H4 + H -> C3H3 + H2 { A = 8.50E+04 n = 2.70 E = 24.02 }
|
923 |
R057f: P-C3H4 + O -> C3H3 + OH { A = 1.59E+01 n = 3.80 E = 13.10 }
|
924 |
R058f: P-C3H4 + OH -> C3H3 + H2O { A = 8.05E+05 n = 2.22 E = 3.10 }
|
925 |
R059f: P-C3H4 + CH3 -> C3H3 + CH4 { A = 1.73E+01 n = 3.44 E = 43.47 }
|
926 |
R060f: P-C3H4 + HO2 -> C3H3 + H2O2 { A = 1.30E+02 n = 3.37 E = 66.58 }
|
927 |
|
928 |
# Adapted from C2H2+O (half-half)
|
929 |
# Zhao, Wu, Zhao et al. 2009 - Products (singlet)
|
930 |
# Balucani, Leonori et al. 2014 - Products (triplet)
|
931 |
R061f: P-C3H4 + O -> C2H4 + CO { A = 1.85E+09 n = 1.28 E = 10.34 }
|
932 |
R062f: P-C3H4 + O -> HCCO + CH3 { A = 1.85E+09 n = 1.28 E = 10.34 }
|
933 |
|
934 |
# From C2H2 + OH
|
935 |
R063f: P-C3H4 + OH -> CH2CO + CH3 { A = 2.10E+01 n = 3.22 E = -1.76 }
|
936 |
R064f: P-C3H4 + OH -> C2H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
|
937 |
|
938 |
|
939 |
# Propenal
|
940 |
# --------
|
941 |
|
942 |
R065f: C2H3 + HCO -> C2H3CHO { A = 1.80E+13 n = .00 E = .00 }
|
943 |
|
944 |
# Baulch et al. 2005 - adapted from CH3CHO
|
945 |
R066 : C2H3CHO + H -> C2H3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
|
946 |
R067 : C2H3CHO + O -> C2H3 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
|
947 |
R068 : C2H3CHO + OH -> C2H3 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
|
948 |
R069 : C2H3CHO + HO2 -> C2H3 + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 }
|
949 |
R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 10.10 }
|
950 |
|
951 |
|
952 |
# Allyl radical
|
953 |
# -------------
|
954 |
|
955 |
# Stoliarov et al. 2002 - 1.33bar
|
956 |
R071f: C2H3 + CH3 -> A-C3H5 + H { A = 1.93E+18 n = -1.25 E = 32.09 }
|
957 |
|
958 |
# Klippenstein, Harding, Georgievskii, Miller 2008
|
959 |
# Fitted 400K-2500K
|
960 |
R072f: A-C3H5 + H -> A-C3H4 + H2 { A = 9.56E+03 n = 2.80 E = 13.77 }
|
961 |
|
962 |
# Tsang 1991
|
963 |
R073f: A-C3H5 + OH -> A-C3H4 + H2O { A = 6.03E+12 n = .00 E = .00 }
|
964 |
R074f: A-C3H5 + CH3 -> A-C3H4 + CH4 { A = 3.01E+12 n = -0.32 E = -0.55 }
|
965 |
R075f: A-C3H5 + C2H3 -> A-C3H4 + C2H4 { A = 2.41E+12 n = .00 E = .00 }
|
966 |
R076f: A-C3H5 + C2H5 -> A-C3H4 + C2H6 { A = 9.64E+11 n = .00 E = -0.55 }
|
967 |
|
968 |
# Lynch, Annesley, Aul, Yang, Tranter 2013
|
969 |
R077f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6 { A = 7.50E+11 n = .00 E = .00 }
|
970 |
|
971 |
# Hoyermann, et al. 2009 - equipartition
|
972 |
# Rate revised based on updated C2H5+O
|
973 |
R078f: A-C3H5 + O -> C2H3CHO + H { A = 1.69E+13 n = 0.03 E = -1.65 }
|
974 |
R079 : A-C3H5 + O -> C2H4 + CO + H { A = 1.69E+13 n = 0.03 E = -1.65 }
|
975 |
|
976 |
# Lee & Bozzelli 2005
|
977 |
R080f: A-C3H5 + O2 -> A-C3H4 + HO2 { A = 2.06E+04 n = 2.19 E = 73.60 }
|
978 |
R081f: A-C3H5 + O2 -> C2H3CHO + OH { A = 3.36E+05 n = 1.81 E = 80.29 }
|
979 |
R082 : A-C3H5 + O2 -> C2H2 + CH2O + OH { A = 9.71E+20 n = -2.70 E = 104.52 }
|
980 |
R083f: A-C3H5 + O2 -> CH2CHO + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 }
|
981 |
|
982 |
# From A1CH2+HO2
|
983 |
R084f: A-C3H5 + HO2 -> C3H5O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
|
984 |
|
985 |
|
986 |
# Propen-2-yl radical
|
987 |
# -------------------
|
988 |
|
989 |
# From C2H3
|
990 |
R085f: T-C3H5 + H -> P-C3H4 + H2 { A = 3.00E+13 n = .00 E = .00 }
|
991 |
R086f: T-C3H5 + OH -> P-C3H4 + H2O { A = 5.00E+12 n = .00 E = .00 }
|
992 |
R087f: T-C3H5 + O2 -> P-C3H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
|
993 |
R088f: T-C3H5 + CH3 -> P-C3H4 + CH4 { A = 9.03E+12 n = .00 E = -3.20 }
|
994 |
|
995 |
# From C2H5
|
996 |
R089f: T-C3H5 + H -> A-C3H4 + H2 { A = 2.00E+12 n = .00 E = .00 }
|
997 |
R090f: T-C3H5 + OH -> A-C3H4 + H2O { A = 2.41E+13 n = .00 E = .00 }
|
998 |
R091f: T-C3H5 + O2 -> A-C3H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 }
|
999 |
R092f: T-C3H5 + CH3 -> A-C3H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 }
|
1000 |
|
1001 |
R093f: T-C3H5 + O -> CH2CO + CH3 { A = 6.00E+13 n = .00 E = .00 }
|
1002 |
R094 : T-C3H5 + HO2 -> CH2CO + CH3 + OH { A = 2.00E+13 n = .00 E = .00 }
|
1003 |
|
1004 |
# Adapted from C2H3+O2 (both reactions lumped)
|
1005 |
R095 : T-C3H5 + O2 -> CH2O + CH3 + CO { A = 8.72E+16 n = -1.49 E = 3.66 }
|
1006 |
|
1007 |
|
1008 |
# Propen-1-yl radical
|
1009 |
# -------------------
|
1010 |
# From C2H3
|
1011 |
|
1012 |
# Miller, Senosiain, Klippenstein, Georgievskii 2008
|
1013 |
# Refitted 800K-2500K - P=1bar
|
1014 |
R096f: C2H2 + CH3 -> S-C3H5 { A = 7.45E+43 n =-10.13 E = 77.50 }
|
1015 |
|
1016 |
R097f: S-C3H5 + H -> P-C3H4 + H2 { A = 1.50E+13 n = .00 E = .00 }
|
1017 |
R098f: S-C3H5 + OH -> P-C3H4 + H2O { A = 2.50E+12 n = .00 E = .00 }
|
1018 |
R099f: S-C3H5 + O2 -> P-C3H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
|
1019 |
R100f: S-C3H5 + CH3 -> P-C3H4 + CH4 { A = 4.52E+12 n = .00 E = -3.20 }
|
1020 |
|
1021 |
R101f: S-C3H5 + O -> C2H5 + CO { A = 6.00E+13 n = .00 E = .00 }
|
1022 |
R102 : S-C3H5 + HO2 -> C2H5 + CO + OH { A = 2.00E+13 n = .00 E = .00 }
|
1023 |
|
1024 |
R103f: S-C3H5 + O2 -> CH3CHO + HCO { A = 4.05E+17 n = -1.86 E = 4.88 }
|
1025 |
R104f: S-C3H5 + O2 -> CH3CHO + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 }
|
1026 |
|
1027 |
|
1028 |
# Propanone
|
1029 |
# ---------
|
1030 |
|
1031 |
# NC7 path from LLNL
|
1032 |
R105f: C3H5O -> C2H3CHO + H { A = 1.00E+14 n = .00 E = 121.75 }
|
1033 |
R106f: C3H5O -> C2H3 + CH2O { A = 2.03E+12 n = 0.09 E = 98.58 }
|
1034 |
R107f: C3H5O + O2 -> C2H3CHO + HO2 { A = 1.00E+12 n = .00 E = 25.10 }
|
1035 |
|
1036 |
|
1037 |
# Propene
|
1038 |
# -------
|
1039 |
|
1040 |
# High pressure limit (backward rate)
|
1041 |
# -> Harding, Klippenstein, & Georgievskii 2007
|
1042 |
# Fall-off
|
1043 |
# -> Hung, Tsai, Matsui, Wang, Miyoshi 2015 (1atm)
|
1044 |
# -> Stoliarov et al. 2002 (20% higher)
|
1045 |
R108f: C3H6 -> A-C3H5 + H { A = 3.87E+57 n =-12.22 E = 476.14 }
|
1046 |
R109f: C3H6 -> C2H3 + CH3 { A = 9.20E+70 n =-15.96 E = 537.86 }
|
1047 |
R110f: C3H6 -> H2C2 + CH4 { A = 4.61E+68 n =-15.76 E = 522.21 }
|
1048 |
|
1049 |
# Miller & Klippenstein 2013
|
1050 |
# Refitted at P=1bar
|
1051 |
R114f: C3H6 + H -> C2H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.73 }
|
1052 |
R115f: C3H6 + H -> A-C3H5 + H2 { A = 6.03E+05 n = 2.39 E = 18.79 }
|
1053 |
R116f: C3H6 + H -> S-C3H5 + H2 { A = 8.58E+02 n = 3.25 E = 50.90 }
|
1054 |
R117f: C3H6 + H -> T-C3H5 + H2 { A = 1.49E+02 n = 3.38 E = 37.28 }
|
1055 |
|
1056 |
# Vasu, Hong, Davidson, Hanson 2010
|
1057 |
# Badra, Khaled, Raj Giri, Farooq 2015
|
1058 |
R118f: C3H6 + OH -> A-C3H5 + H2O { A = 4.19E+13 n = .00 E = 19.46 }
|
1059 |
R119f: C3H6 + OH -> S-C3H5 + H2O { A = 1.67E+13 n = .00 E = 18.87 }
|
1060 |
R120f: C3H6 + OH -> T-C3H5 + H2O { A = 4.33E+12 n = .00 E = 18.97 }
|
1061 |
|
1062 |
# Cavallotti, Leonori, Balucani et al. 2014
|
1063 |
# CH3CH replaced by C2H4 - 1bar
|
1064 |
R121f: C3H6 + O -> CH2CHO + CH3 { A = 8.12E+08 n = 1.25 E = 2.26 }
|
1065 |
R122f: C3H6 + O -> C2H4 + CH2O { A = 3.63E+10 n = 0.82 E = 7.65 }
|
1066 |
R123f: C3H6 + O -> A-C3H5 + OH { A = 1.43E+02 n = 3.37 E = 0.73 }
|
1067 |
|
1068 |
# Rate from C3H8 + X (x0.5)
|
1069 |
R124f: C3H6 + HO2 -> A-C3H5 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 }
|
1070 |
R125f: C3H6 + CH3 -> A-C3H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 }
|
1071 |
|
1072 |
# From C2H4
|
1073 |
R126f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 }
|
1074 |
R127f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 }
|
1075 |
|
1076 |
|
1077 |
|
1078 |
#==========================================================================#
|
1079 |
# #
|
1080 |
# "Shock-Tube and Modeling Study of Diacetylene Pyrolysis and Oxidation" #
|
1081 |
# Y. Hidaka, Y. Henmi, T. Ohonishi & T. Okuno #
|
1082 |
# Combustion and Flame 130:62-82 (2002) #
|
1083 |
# #
|
1084 |
#==========================================================================#
|
1085 |
|
1086 |
# Diacetylene
|
1087 |
# -----------
|
1088 |
|
1089 |
# From C2H
|
1090 |
H01 : C4H + O2 -> C2H + 2CO { A = 1.00E+13 n = .00 E = -3.16 }
|
1091 |
|
1092 |
H02f: C4H2 -> C4H + H { A = 2.20E+14 n = .00 E = 487.85 }
|
1093 |
H03f: C4H2 + H -> C4H + H2 { A = 2.00E+14 n = .00 E = 108.78 }
|
1094 |
|
1095 |
# Ceursters, Nguyen, Peeters, Nguyen 2000
|
1096 |
H04f: C2H2 + C2H -> C4H2 + H { A = 7.80E+13 n = .00 E = .00 }
|
1097 |
|
1098 |
# Klippenstein & Miller 2005
|
1099 |
# Refitted Rate & TROE form
|
1100 |
H05f: C4H2 + H + M9 -> I-C4H3 + M9 { Ai= 4.31E+10 ni= 1.16 Ei= 7.33
|
1101 |
A = 2.30E+45 n = -8.10 E = 10.49
|
1102 |
fcA = 0.901 fctA = 12.5
|
1103 |
fcB = 0.099 fctB = 10000
|
1104 |
fcc = 1.0 fctc = 6674 }
|
1105 |
H06f: C4H2 + H -> N-C4H3 { A = 1.37E+39 n = -7.87 E = 64.61 }
|
1106 |
|
1107 |
H07f: C4H2 + O -> C3H2 + CO { A = 2.80E+13 n = .00 E = 7.24 }
|
1108 |
H08f: C4H2 + O -> C4H2O { A = 4.00E+13 n = .00 E = .00 }
|
1109 |
H09f: C4H2 + O2 -> HCCO + HCCO { A = 9.56E+12 n = .00 E = 130.12 }
|
1110 |
|
1111 |
# Senosiain, Klippenstein & Miller 2007
|
1112 |
H10f: C4H2 + OH -> C4H + H2O { A = 9.15E+09 n = 1.03 E = 90.99 }
|
1113 |
H11f: C4H2 + OH -> C4H2O + H { A = 3.41E+10 n = 0.31 E = 5.00 }
|
1114 |
H12f: C4H2 + OH -> C3H3 + CO { A = 2.11E+23 n = -3.47 E = 31.76 }
|
1115 |
|
1116 |
|
1117 |
# Ethynylketene
|
1118 |
# -------------
|
1119 |
|
1120 |
H13f: C4H2O + H -> C2H2 + HCCO { A = 5.00E+13 n = .00 E = 12.55 }
|
1121 |
H14f: C4H2O + O -> C3H2 + CO2 { A = 1.00E+13 n = .00 E = .00 }
|
1122 |
H15f: C4H2O + OH -> CH2CO + HCCO { A = 1.00E+07 n = 2.00 E = 8.37 }
|
1123 |
|
1124 |
|
1125 |
# C4H3 radicals
|
1126 |
# -------------
|
1127 |
|
1128 |
# Wang 1992 ??
|
1129 |
H16f: N-C4H3 -> I-C4H3 { A = 4.10E+43 n = -9.50 E = 221.75 }
|
1130 |
H17f: N-C4H3 + H -> I-C4H3 + H { A = 2.50E+20 n = -1.67 E = 45.19 }
|
1131 |
H18f: N-C4H3 + H -> C4H4 { A = 2.00E+47 n =-10.26 E = 54.69 }
|
1132 |
H19f: I-C4H3 + H -> C4H4 { A = 3.40E+43 n = -9.01 E = 50.71 }
|
1133 |
H20f: N-C4H3 + H -> C2H2 + H2C2 { A = 6.30E+25 n = -3.34 E = 41.90 }
|
1134 |
H21f: I-C4H3 + H -> C2H2 + H2C2 { A = 2.80E+23 n = -2.55 E = 45.10 }
|
1135 |
|
1136 |
# From C2H3
|
1137 |
H22f: N-C4H3 + H -> C4H2 + H2 { A = 1.50E+13 n = .00 E = .00 }
|
1138 |
H23f: I-C4H3 + H -> C4H2 + H2 { A = 3.00E+13 n = .00 E = .00 }
|
1139 |
H24f: N-C4H3 + OH -> C4H2 + H2O { A = 2.50E+12 n = .00 E = .00 }
|
1140 |
H25f: I-C4H3 + OH -> C4H2 + H2O { A = 5.00E+12 n = .00 E = .00 }
|
1141 |
H26f: N-C4H3 + O2 -> C4H2 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
|
1142 |
H27f: I-C4H3 + O2 -> C4H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
|
1143 |
|
1144 |
H28f: N-C4H3 + O -> C2H2 + HCCO { A = 1.03E+13 n = 0.21 E = -1.79 }
|
1145 |
H29f: I-C4H3 + O -> CH2CO + C2H { A = 2.00E+13 n = .00 E = .00 }
|
1146 |
H30f: I-C4H3 + O2 -> HCCO + CH2CO { A = 1.63E+11 n = .00 E = -7.53 }
|
1147 |
|
1148 |
|
1149 |
# Vinylacetylene
|
1150 |
# --------------
|
1151 |
|
1152 |
H31f: C4H4 -> C4H2 + H2 { A = 1.30E+15 n = .00 E = 396.14 }
|
1153 |
H32f: C4H4 -> C2H2 + C2H2 { A = 3.40E+13 n = .00 E = 322.59 }
|
1154 |
|
1155 |
# Decomposition of C4H4 revisited
|
1156 |
# Problem for diffusion flamelets with C2H2+H2C2
|
1157 |
#H30f: C2H3 + C2H -> C4H4 { A = 1.00E+14 n = .00 E = .00 }
|
1158 |
#H31f: C2H4 + C2H -> C4H4 + H { A = 1.20E+13 n = .00 E = .00 }
|
1159 |
|
1160 |
# Miller, Klippenstein & Robertson 2000
|
1161 |
H33f: C2H3 + C2H2 -> C4H4 + H { A = 1.32E+12 n = 0.16 E = 34.78 }
|
1162 |
|
1163 |
# Adapted from C2H4 - 3kcal
|
1164 |
H34f: C4H4 + H -> N-C4H3 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
|
1165 |
H35f: C4H4 + H -> I-C4H3 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 }
|
1166 |
H36f: C4H4 + OH -> N-C4H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 }
|
1167 |
H37f: C4H4 + OH -> I-C4H3 + H2O { A = 1.12E+04 n = 2.75 E = -3.28 }
|
1168 |
H38f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 }
|
1169 |
H39f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 }
|
1170 |
|
1171 |
# From C2H4
|
1172 |
H40f: C4H4 + O -> C3H3 + HCO { A = 6.00E+08 n = 1.45 E = -3.60 }
|
1173 |
|
1174 |
# From C2H2
|
1175 |
#41f: C4H4 + OH -> CH2CO + C2H3 { A = 2.10E+01 n = 3.22 E = -1.76 }
|
1176 |
H42f: C4H4 + OH -> A-C3H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
|
1177 |
|
1178 |
|
1179 |
# Hexatriyne & Octotetrayne
|
1180 |
# -------------------------
|
1181 |
|
1182 |
# Reactions of C6H2 & C8H2
|
1183 |
# Ceursters, Nguyen, Peeters, Nguyen 2000
|
1184 |
H43f: C4H2 + C2H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 }
|
1185 |
H44f: C2H2 + C4H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 }
|
1186 |
H45f: C6H2 + C2H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 }
|
1187 |
H46f: C4H2 + C4H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 }
|
1188 |
|
1189 |
# Estimated
|
1190 |
H47f: C4H + C4H -> C8H2 { A = 1.00E+14 n = .00 E = .00 }
|
1191 |
|
1192 |
# From C4H2 + OH
|
1193 |
H48 : C6H2 + OH -> C4H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 }
|
1194 |
H49 : C8H2 + OH -> C6H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 }
|
1195 |
|
1196 |
|
1197 |
|
1198 |
#==========================================================================#
|
1199 |
# #
|
1200 |
# "Detailed kinetic modelling of butadiene Oxidation at high temperatures" #
|
1201 |
# A. Laskin, H. Wang, C. Law. #
|
1202 |
# Int. J. Chem. Kinet. 2000. 32-589 #
|
1203 |
# #
|
1204 |
#==========================================================================#
|
1205 |
|
1206 |
|
1207 |
# 1,3-Butadiene
|
1208 |
# -------------
|
1209 |
|
1210 |
# Peukert, Naumann, Braun-unkhoff 2009
|
1211 |
B01f: C4H6 -> C2H4 + C2H2 { A = 7.00E+12 n = .00 E = 280.75 }
|
1212 |
|
1213 |
B02f: C2H3 + C2H3 -> C4H6 { A = 1.50E+42 n = -8.84 E = 52.23 }
|
1214 |
|
1215 |
# Ismail, Georgievskii, Taatjes, et al. 2007
|
1216 |
# Rate fitted at 1.33bar
|
1217 |
B03f: C2H4 + C2H3 -> C4H6 + H { A = 2.15E+12 n = 0.46 E = 62.65 }
|
1218 |
|
1219 |
B04f: C3H6 + C2H3 -> C4H6 + CH3 { A = 7.23E+11 n = .00 E = 20.92 }
|
1220 |
|
1221 |
#B05f: C4H6 + H -> P-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 }
|
1222 |
#B06f: C4H6 + H -> A-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 }
|
1223 |
|
1224 |
B07f: C4H6 -> I-C4H5 + H { A = 5.70E+36 n = -6.27 E = 470.09 }
|
1225 |
B08f: C4H6 -> N-C4H5 + H { A = 5.30E+44 n = -8.62 E = 517.18 }
|
1226 |
B09f: C4H6 -> C4H4 + H2 { A = 2.50E+15 n = .00 E = 396.22 }
|
1227 |
|
1228 |
# Adapted from C2H4
|
1229 |
# Rate for OH from Vasu, Hanson, et al. 2010 - refitted
|
1230 |
# Rate for O refitted - 8e11 backward
|
1231 |
B10f: C4H6 + H -> N-C4H5 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
|
1232 |
B11f: C4H6 + O -> N-C4H5 + OH { A = 7.12E+14 n = -0.23 E = 41.03 }
|
1233 |
B12f: C4H6 + OH -> N-C4H5 + H2O { A = 1.56E+05 n = 2.46 E = 7.78 }
|
1234 |
B13f: C4H6 + O2 -> N-C4H5 + HO2 { A = 4.22E+13 n = .00 E = 259.83 }
|
1235 |
B14f: C4H6 + CH3 -> N-C4H5 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 }
|
1236 |
B15f: C4H6 + HO2 -> N-C4H5 + H2O2 { A = 1.66E+10 n = 0.36 E = 95.13 }
|
1237 |
|
1238 |
# Adapted from C2H4 - 3kcal
|
1239 |
B16f: C4H6 + H -> I-C4H5 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 }
|
1240 |
B17f: C4H6 + O -> I-C4H5 + OH { A = 3.56E+14 n = -0.23 E = 28.48 }
|
1241 |
B18f: C4H6 + OH -> I-C4H5 + H2O { A = 2.17E+06 n = 2.08 E = 6.58 }
|
1242 |
B19f: C4H6 + O2 -> I-C4H5 + HO2 { A = 2.11E+13 n = .00 E = 247.28 }
|
1243 |
B20f: C4H6 + CH3 -> I-C4H5 + CH4 { A = 5.25E+01 n = 3.22 E = 47.31 }
|
1244 |
B21f: C4H6 + HO2 -> I-C4H5 + H2O2 { A = 8.31E+09 n = 0.36 E = 82.58 }
|
1245 |
|
1246 |
# From C3H6 + O (x2)
|
1247 |
# Cavallotti, Leonori, Balucani et al. 2014
|
1248 |
B22f: C4H6 + O -> CH2CHO + C2H3 { A = 1.62E+09 n = 1.25 E = 2.26 }
|
1249 |
B23f: C4H6 + O -> A-C3H4 + CH2O { A = 7.26E+10 n = 0.82 E = 7.65 }
|
1250 |
|
1251 |
# From C2H4+O2
|
1252 |
B25 : C4H6 + O2 -> A-C3H5 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 }
|
1253 |
|
1254 |
|
1255 |
# 1,2-Butadiene
|
1256 |
# -------------
|
1257 |
|
1258 |
B26f: D-C4H6 -> C4H6 { A = 3.00E+13 n = .00 E = 271.96 }
|
1259 |
B27f: D-C4H6 + H -> C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 }
|
1260 |
|
1261 |
# HPL from Knyazev & Slagle 2001
|
1262 |
B28f: C3H3 + CH3 + M9 -> D-C4H6 + M9 { A = 2.60E+57 n =-11.94 E = 40.89
|
1263 |
Ai= 4.09E+13 ni= .00 Ei= -1.08
|
1264 |
fcA = 0.825 fctA = 1341
|
1265 |
fcb = 0.175 fctb = 60000
|
1266 |
fcc = 1.0 fctc = 9770 }
|
1267 |
|
1268 |
# Revised using C3H6+H->C2H4+CH3
|
1269 |
B29f: D-C4H6 + H -> A-C3H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.72 }
|
1270 |
# Revised using A-C3H4+H->P-C3H4+H
|
1271 |
B30f: D-C4H6 + H -> P-C3H4 + CH3 { A = 2.55E+18 n = -1.09 E = 47.84 }
|
1272 |
|
1273 |
# Revised based on C3H6+X->A-C3H5
|
1274 |
B31f: D-C4H6 -> I-C4H5 + H { A = 1.91E+54 n =-11.28 E = 464.83 }
|
1275 |
B32f: D-C4H6 + H -> I-C4H5 + H2 { A = 6.03E+05 n = 2.39 E = 18.79 }
|
1276 |
B33f: D-C4H6 + O -> I-C4H5 + OH { A = 1.43E+02 n = 3.37 E = 0.73 }
|
1277 |
B34f: D-C4H6 + OH -> I-C4H5 + H2O { A = 4.19E+13 n = .00 E = 19.46 }
|
1278 |
B35f: D-C4H6 + O2 -> I-C4H5 + HO2 { A = 1.17E+12 n = 0.41 E = 162.33 }
|
1279 |
B36f: D-C4H6 + CH3 -> I-C4H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 }
|
1280 |
|
1281 |
# From C3H6+X->T-C3H5
|
1282 |
#B37f: D-C4H6 + M0 -> S-C4H5 + H + M0 { A = 5.38E+42 n = -6.81 E = 420.61 }
|
1283 |
B38f: D-C4H6 + H -> S-C4H5 + H2 { A = 1.49E+02 n = 3.38 E = 37.28 }
|
1284 |
B39f: D-C4H6 + OH -> S-C4H5 + H2O { A = 4.33E+12 n = .00 E = 18.97 }
|
1285 |
B40f: D-C4H6 + CH3 -> S-C4H5 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 }
|
1286 |
|
1287 |
# From A-C3H4 + O
|
1288 |
B41f: D-C4H6 + O -> C3H6 + CO { A = 9.63E+06 n = 2.05 E = 0.75 }
|
1289 |
|
1290 |
|
1291 |
# 2-Butyne
|
1292 |
# --------
|
1293 |
|
1294 |
B42f: S-C4H6 -> C4H6 { A = 3.00E+13 n = .00 E = 271.96 }
|
1295 |
B43f: S-C4H6 -> D-C4H6 { A = 3.00E+13 n = .00 E = 280.33 }
|
1296 |
B44f: S-C4H6 + H -> D-C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 }
|
1297 |
|
1298 |
# Revised using P-C3H4+H->C2H2+CH3
|
1299 |
B45f: S-C4H6 + H -> P-C3H4 + CH3 { A = 1.39E+16 n = -0.36 E = 36.11 }
|
1300 |
|
1301 |
# Peukert, Naumann, Braun-unkhoff 2009
|
1302 |
B46f: S-C4H6 -> S-C4H5 + H { A = 3.80E+15 n = .00 E = 373.21 }
|
1303 |
|
1304 |
# Revised based on C2H6+R
|
1305 |
B47f: S-C4H6 + H -> S-C4H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 }
|
1306 |
B48f: S-C4H6 + O -> S-C4H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 }
|
1307 |
B49f: S-C4H6 + OH -> S-C4H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 }
|
1308 |
B50f: S-C4H6 + CH3 -> S-C4H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 }
|
1309 |
|
1310 |
# From C2H2 - Total rate
|
1311 |
#B51 : S-C4H6 + O -> C2H3 + CO + CH3 { A = 3.70E+09 n = 1.28 E = 10.34 }
|
1312 |
B52 : S-C4H6 + OH -> C2H4 + CO + CH3 { A = 1.86E+03 n = 2.67 E = 0.97 }
|
1313 |
|
1314 |
|
1315 |
# Butadienyl radicals
|
1316 |
# -------------------
|
1317 |
|
1318 |
B53f: C2H3 + C2H2 -> N-C4H5 { A = 9.30E+38 n = -8.76 E = 50.21 }
|
1319 |
B54f: C2H3 + C2H2 -> I-C4H5 { A = 1.60E+46 n =-10.98 E = 77.82 }
|
1320 |
|
1321 |
B55f: C2H3 + C2H3 -> I-C4H5 + H { A = 1.20E+22 n = -2.44 E = 57.13 }
|
1322 |
B56f: C2H3 + C2H3 -> N-C4H5 + H { A = 2.40E+20 n = -2.04 E = 64.28 }
|
1323 |
|
1324 |
B57f: C4H4 + H -> N-C4H5 { A = 1.30E+51 n =-11.92 E = 69.04 }
|
1325 |
B58f: C4H4 + H -> I-C4H5 { A = 4.90E+51 n =-11.92 E = 74.06 }
|
1326 |
|
1327 |
B59f: N-C4H5 -> I-C4H5 { A = 1.50E+67 n =-16.89 E = 247.27 }
|
1328 |
B60f: N-C4H5 + H -> I-C4H5 + H { A = 3.10E+26 n = -3.35 E = 72.90 }
|
1329 |
|
1330 |
B61f: N-C4H5 + H -> C4H4 + H2 { A = 1.50E+13 n = .00 E = .00 }
|
1331 |
B62f: N-C4H5 + OH -> C4H4 + H2O { A = 2.50E+12 n = .00 E = .00 }
|
1332 |
B63f: N-C4H5 + O2 -> C4H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
|
1333 |
B64f: N-C4H5 + CH3 -> C4H4 + CH4 { A = 4.52E+12 n = .00 E = -3.20 }
|
1334 |
|
1335 |
# From C2H3
|
1336 |
B66f: N-C4H5 + O -> A-C3H5 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
|
1337 |
B67 : N-C4H5 + O2 -> A-C3H5 + CO + O { A = 3.80E+11 n = 0.19 E = 0.20 }
|
1338 |
B68f: N-C4H5 + O2 -> C2H3CHO + HCO { A = 4.05E+17 n = -1.86 E = 4.88 }
|
1339 |
B69 : N-C4H5 + O2 -> C2H3CHO + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 }
|
1340 |
|
1341 |
B70f: I-C4H5 + H -> C3H3 + CH3 { A = 2.00E+13 n = .00 E = 8.37 }
|
1342 |
|
1343 |
B71f: I-C4H5 + H -> C4H4 + H2 { A = 3.00E+13 n = .00 E = .00 }
|
1344 |
B72f: I-C4H5 + OH -> C4H4 + H2O { A = 5.00E+12 n = .00 E = .00 }
|
1345 |
B73f: I-C4H5 + O2 -> C4H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
|
1346 |
B74f: I-C4H5 + CH3 -> C4H4 + CH4 { A = 9.04E+12 n = .00 E = -3.20 }
|
1347 |
|
1348 |
# From A-C3H5
|
1349 |
B75f: I-C4H5 + O -> CH2CO + C2H3 { A = 3.17E+13 n = 0.03 E = -1.65 }
|
1350 |
B76 : I-C4H5 + O2 -> CH2CO + C2H2 + OH { A = 9.71E+20 n = -2.70 E = 104.52 }
|
1351 |
B77f: I-C4H5 + O2 -> CH2CO + CH2CHO { A = 3.08E+09 n = 0.37 E = 70.75 }
|
1352 |
B78 : I-C4H5 + HO2 -> CH2CO + C2H3 + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
|
1353 |
|
1354 |
B79f: S-C4H5 -> I-C4H5 { A = 1.50E+67 n =-16.89 E = 247.27 }
|
1355 |
B80f: S-C4H5 + H -> I-C4H5 + H { A = 3.10E+26 n = -3.35 E = 72.90 }
|
1356 |
|
1357 |
# From C3H3
|
1358 |
#81 : S-C4H5 + O -> C3H2O + CH3 { A = 1.38E+14 n = .00 E = .00 }
|
1359 |
B82 : S-C4H5 + O2 -> CH2CO + CH3 + CO { A = 1.70E+05 n = 1.70 E = 6.28 }
|
1360 |
B83 : S-C4H5 + HO2 -> C2H2 + CH3 + CO + OH { A = 8.00E+11 n = .00 E = .00 }
|
1361 |
|
1362 |
# From C3H3+C3H3
|
1363 |
B84f: S-C4H5 + C3H3 -> A1CH3-C7H8 { A = 1.87E+46 n = -9.84 E = 70.31 }
|
1364 |
B85f: S-C4H5 + C3H3 -> A1CH3*-C7H7 + H { A = 5.77E+37 n = -7.00 E = 131.82 }
|
1365 |
|
1366 |
|
1367 |
|
1368 |
#==========================================================================#
|
1369 |
# #
|
1370 |
# "A Detailed Chemical Kinetic Reaction Mechanism for #
|
1371 |
# n-Alkane Hydrocarbons from n-Octane to n-Hexadecane" #
|
1372 |
# C. K. Westbrook, W. J. Pitz, O. Herbinet, H. J. Curran and E. J. Silke #
|
1373 |
# Combustion and Flame 156:181-199 (2009). #
|
1374 |
# #
|
1375 |
# LLNL-MI-407455 - version dated 2008-09-02 C.K. Westbrook #
|
1376 |
# #
|
1377 |
#==========================================================================#
|
1378 |
|
1379 |
|
1380 |
# ------------------- HIGH TEMPERATURE -------------------- #
|
1381 |
# ---------------------- 3 Species ------------------------ #
|
1382 |
# --------------------- 17 Reactions ---------------------- #
|
1383 |
|
1384 |
# Reactions of N-C6H14
|
1385 |
|
1386 |
HX01 : N-C6H14 -> N-C5H11 + CH3 { A = 6.03E+18 n = -0.67 E = 362.13 }
|
1387 |
HX02 : N-C6H14 -> N-C4H9 + C2H5 { A = 1.62E+22 n = -1.49 E = 364.80 }
|
1388 |
HX03 : N-C6H14 -> N-C3H7 + N-C3H7 { A = 2.62e+22 n = -1.56 E = 367.94 }
|
1389 |
|
1390 |
HX04 : N-C6H14 + H -> C6H13 + H2 { A = 6.16E+07 n = 2.10 E = 22.91 }
|
1391 |
HX05 : N-C6H14 + O -> C6H13 + OH { A = 1.42E+06 n = 2.56 E = 12.62 }
|
1392 |
HX06 : N-C6H14 + OH -> C6H13 + H2O { A = 7.49E+06 n = 2.09 E = -2.61 }
|
1393 |
HX07 : N-C6H14 + O2 -> C6H13 + HO2 { A = 1.70E+13 n = 0.20 E = 209.99 }
|
1394 |
HX08 : N-C6H14 + HO2 -> C6H13 + H2O2 { A = 6.27E+12 n = 0.21 E = 74.05 }
|
1395 |
|
1396 |
# Reactions of C6H13 (lumped)
|
1397 |
# Branching ratios 0.2/0.4
|
1398 |
|
1399 |
HX09 : C6H13 -> N-C4H9 + C2H4 { A = 3.20E+12 n = 0.13 E = 120.84 }
|
1400 |
HX10 : C6H13 -> N-C3H7 + C3H6 { A = 5.52E+12 n = 0.17 E = 125.16 }
|
1401 |
HX11 : C6H13 -> C2H5 + C4H8 { A = 2.76E+12 n = 0.17 E = 125.16 }
|
1402 |
HX12 : C6H13 -> CH3 + C5H10 { A = 2.76E+12 n = 0.17 E = 125.16 }
|
1403 |
|
1404 |
HX13 : C6H13 -> C6H12 + H { A = 1.78E+08 n = 1.63 E = 144.24 }
|
1405 |
|
1406 |
HX14 : C6H13 + HO2 -> C6H13O + OH { A = 7.00E+12 n = .00 E = -4.18 }
|
1407 |
HX15 : C6H13 + CH3O2 -> C6H13O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
|
1408 |
|
1409 |
# Reactions of C6H13O
|
1410 |
|
1411 |
HX16 : C6H13O -> N-C5H11 + CH2O { A = 1.19E+18 n = -1.50 E = 84.44 }
|
1412 |
HX17 : C6H13O -> N-C4H9 + CH3CHO { A = 7.16E+22 n = -2.78 E = 96.22 }
|
1413 |
HX18 : C6H13O -> N-C3H7 + C2H5 + HCO { A = 4.10E+17 n = -1.31 E = 81.60 }
|
1414 |
|
1415 |
|
1416 |
|
1417 |
# ------------------- LOW TEMPERATURE -------------------- #
|
1418 |
# ---------------------- 5 Species ----------------------- #
|
1419 |
# -------------------- 11 Reactions ---------------------- #
|
1420 |
|
1421 |
/* Commented for now */
|
1422 |
|
1423 |
# Formation of ROO
|
1424 |
|
1425 |
HX20 : C6H13 + O2 -> C6H13O2 { A = 1.36E+13 n = -0.08 E = 0.87 }
|
1426 |
HX21 : C6H13O2 -> C6H13 + O2 { A = 1.71E+23 n = -2.33 E = 158.32 }
|
1427 |
HX22 : C6H13O2 -> C6H12OOH { A = 1.83E+05 n = 1.70 E = 80.90 }
|
1428 |
|
1429 |
# Reactions of QOOH
|
1430 |
|
1431 |
HX23 : C6H12OOH -> C6H13O2 { A = 7.53E+04 n = 1.25 E = 24.89 }
|
1432 |
HX24 : C6H12OOH -> C6H12 + HO2 { A = 4.01E+00 n = 3.28 E = 53.36 }
|
1433 |
HX25 : C6H12OOH -> C6H12O + OH { A = 1.33E+12 n = -0.74 E = 42.56 }
|
1434 |
HX26 : C6H12OOH + O2 -> C6H13O4 { A = 7.71E+12 n = -0.01 E = -0.06 }
|
1435 |
|
1436 |
# Reactions of O2QOOH
|
1437 |
|
1438 |
HX27 : C6H13O4 -> C6H12OOH + O2 { A = 2.31E+21 n = -1.97 E = 153.05 }
|
1439 |
HX28 : C6H13O4 -> OC6H11OOH + OH { A = 6.47E+09 n = 0.18 E = 83.01 }
|
1440 |
|
1441 |
# Reactions of OQ'OOH
|
1442 |
# all products lumped
|
1443 |
|
1444 |
HX29 : OC6H11OOH -> C2H5 + CH3CHO + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 }
|
1445 |
|
1446 |
# Reactions of QO
|
1447 |
# all products lumped
|
1448 |
|
1449 |
HX30: C6H12O + OH -> N-C4H9 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 }
|
1450 |
/**/
|
1451 |
|
1452 |
|
1453 |
#==========================================================================#
|
1454 |
# #
|
1455 |
# "A Comprehensive Modeling Study of n-Heptane Oxidation" #
|
1456 |
# Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. #
|
1457 |
# Combustion and Flame 114:149-177 (1998). #
|
1458 |
# #
|
1459 |
# UCRL-WEB-204236 - Review and release date: May 19, 2004. #
|
1460 |
# #
|
1461 |
#==========================================================================#
|
1462 |
|
1463 |
|
1464 |
# ------------------- HIGH TEMPERATURE -------------------- #
|
1465 |
# ---------------------- 3 Species ------------------------ #
|
1466 |
# --------------------- 19 Reactions ---------------------- #
|
1467 |
|
1468 |
# Reactions of N-C7H16
|
1469 |
|
1470 |
# Rates from LLNL
|
1471 |
# Multiplied by 3 to match overall decomp rate from exp
|
1472 |
# (Davidson, Oehlschlaeger, Hanson 2007)
|
1473 |
HP01 : N-C7H16 -> N-C6H13 + CH3 { A = 8.79E+73 n =-16.61 E = 497.48 }
|
1474 |
HP02 : N-C7H16 -> N-C5H11 + C2H5 { A = 2.43E+78 n =-17.62 E = 503.75 }
|
1475 |
HP03 : N-C7H16 -> N-C4H9 + N-C3H7 { A = 4.26E+78 n =-17.71 E = 505.01 }
|
1476 |
|
1477 |
HP04 : N-C7H16 + H -> C7H15 + H2 { A = 9.90E+07 n = 2.06 E = 22.98 }
|
1478 |
HP05 : N-C7H16 + O -> C7H15 + OH { A = 1.72E+05 n = 2.81 E = 9.46 }
|
1479 |
HP06 : N-C7H16 + OH -> C7H15 + H2O { A = 9.68E+06 n = 2.08 E = -2.73 }
|
1480 |
HP07 : N-C7H16 + O2 -> C7H15 + HO2 { A = 2.89E+13 n = 0.20 E = 209.66 }
|
1481 |
HP08 : N-C7H16 + HO2 -> C7H15 + H2O2 { A = 7.57E+12 n = 0.21 E = 73.78 }
|
1482 |
|
1483 |
# Reactions of C7H15 (lumped)
|
1484 |
# Branching ratios 0.17/0.33/0.17
|
1485 |
# NEW Branching ratios from OH rate about the same at 1000K
|
1486 |
|
1487 |
HP09 : C7H15 -> N-C5H11 + C2H4 { A = 2.72E+12 n = 0.13 E = 120.84 }
|
1488 |
HP10 : C7H15 -> N-C4H9 + C3H6 { A = 4.55E+12 n = 0.17 E = 125.16 }
|
1489 |
HP11 : C7H15 -> N-C3H7 + C4H8 { A = 2.28E+12 n = 0.17 E = 125.16 }
|
1490 |
HP12 : C7H15 -> C2H5 + C5H10 { A = 2.35E+12 n = 0.17 E = 125.16 }
|
1491 |
HP13 : C7H15 -> CH3 + C6H12 { A = 2.28E+12 n = 0.17 E = 125.16 }
|
1492 |
|
1493 |
HP14 : C7H15 -> C7H14 + H { A = 1.78E+08 n = 1.63 E = 144.24 }
|
1494 |
|
1495 |
HP15 : C7H15 + HO2 -> C7H15O + OH { A = 7.00E+12 n = .00 E = -4.18 }
|
1496 |
HP16 : C7H15 + CH3O2 -> C7H15O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
|
1497 |
|
1498 |
# Reactions of C7H15O (lumped)
|
1499 |
|
1500 |
HP17 : C7H15O -> N-C5H11 + CH3CHO { A = 8.92E+19 n = -2.03 E = 87.88 }
|
1501 |
HP18 : C7H15O -> N-C4H9 + C2H5 + HCO { A = 2.23E+15 n = -0.70 E = 77.85 }
|
1502 |
HP19 : C7H15O -> N-C3H7 + N-C3H7 + HCO { A = 6.18E+16 n = -1.36 E = 77.48 }
|
1503 |
|
1504 |
|
1505 |
# ------------------- LOW TEMPERATURE -------------------- #
|
1506 |
# ---------------------- 5 Species ----------------------- #
|
1507 |
# -------------------- 11 Reactions ---------------------- #
|
1508 |
|
1509 |
/* Commented for now */
|
1510 |
|
1511 |
# Formation of ROO
|
1512 |
|
1513 |
HP20: C7H15 + O2 -> C7H15O2 { A = 1.68E+13 n = -0.11 E = 1.01 }
|
1514 |
HP21: C7H15O2 -> C7H15 + O2 { A = 1.92E+22 n = -2.11 E = 156.08 }
|
1515 |
HP22: C7H15O2 -> C7H14OOH { A = 1.88E+05 n = 1.68 E = 79.51 }
|
1516 |
|
1517 |
# Reactions of QOOH
|
1518 |
|
1519 |
HP23: C7H14OOH -> C7H15O2 { A = 7.64E+05 n = 0.91 E = 25.45 }
|
1520 |
HP24: C7H14OOH -> C7H14 + HO2 { A = 5.85E+03 n = 2.40 E = 64.08 }
|
1521 |
HP25: C7H14OOH -> C7H14O + OH { A = 3.97E-10 n = 5.69 E = 1.57 }
|
1522 |
HP26: C7H14OOH + O2 -> C7H15O4 { A = 1.51E+13 n = -0.09 E = 0.53 }
|
1523 |
|
1524 |
# Reactions of O2QOOH
|
1525 |
|
1526 |
HP27: C7H15O4 -> C7H14OOH + O2 { A = 1.71E+22 n = -2.13 E = 155.32 }
|
1527 |
HP28: C7H15O4 -> OC7H13OOH + OH { A = 4.25E+10 n = -0.11 E = 81.48 }
|
1528 |
|
1529 |
# Reactions of OQ'OOH
|
1530 |
# all products lumped
|
1531 |
|
1532 |
HP29: OC7H13OOH -> N-C3H7 + CH3CHO + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 }
|
1533 |
|
1534 |
# Reactions of QO
|
1535 |
# all products lumped
|
1536 |
|
1537 |
HP30: C7H14O + OH -> N-C5H11 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 }
|
1538 |
/**/
|
1539 |
|
1540 |
|
1541 |
|
1542 |
#==========================================================================#
|
1543 |
# #
|
1544 |
# "A Detailed Chemical Kinetic Reaction Mechanism for #
|
1545 |
# n-Alkane Hydrocarbons from n-Octane to n-Hexadecane" #
|
1546 |
# C. K. Westbrook, W. J. Pitz, O. Herbinet, H. J. Curran and E. J. Silke #
|
1547 |
# Combustion and Flame 156:181-199 (2009). #
|
1548 |
# #
|
1549 |
# LLNL-MI-407455 - version dated 2008-09-02 C.K. Westbrook #
|
1550 |
# #
|
1551 |
#==========================================================================#
|
1552 |
|
1553 |
|
1554 |
# H-abs by H from Cartensen & Dean 2009
|
1555 |
# H-abs by OH from Kwok & Atkinson 1995 / Pang, Hanson et al. 2011
|
1556 |
# Total decomp rate fitted to McDonald 2012 and Klingbeil et al. 2008
|
1557 |
# -> individual rates rescaled with same branching ratios
|
1558 |
|
1559 |
# ------------------- HIGH TEMPERATURE -------------------- #
|
1560 |
# ---------------------- 3 Species ------------------------ #
|
1561 |
# --------------------- 73 Reactions ---------------------- #
|
1562 |
|
1563 |
# Reactions of N-C12H26
|
1564 |
|
1565 |
DD01 : N-C12H26 -> N-C10H21 + C2H5 { A = 1.68E+24 n = -2.11 E = 368.84 }
|
1566 |
DD02 : N-C12H26 -> N-C9H19 + N-C3H7 { A = 2.46E+24 n = -2.12 E = 371.27 }
|
1567 |
DD03 : N-C12H26 -> N-C8H17 + N-C4H9 { A = 1.21E+24 n = -2.07 E = 369.64 }
|
1568 |
DD04 : N-C12H26 -> N-C7H15 + N-C5H11 { A = 1.13E+24 n = -2.06 E = 369.58 }
|
1569 |
DD05 : N-C12H26 -> N-C6H13 + N-C6H13 { A = 2.59E+24 n = -2.12 E = 369.69 }
|
1570 |
|
1571 |
DD06 : N-C12H26 + H -> C12H25 + H2 { A = 3.59E+08 n = 1.97 E = 23.16 }
|
1572 |
DD07 : N-C12H26 + O -> C12H25 + OH { A = 3.97E+05 n = 2.76 E = 9.19 }
|
1573 |
DD08 : N-C12H26 + OH -> C12H25 + H2O { A = 2.18E+07 n = 2.05 E = -2.95 }
|
1574 |
DD09 : N-C12H26 + O2 -> C12H25 + HO2 { A = 1.05E+14 n = 0.10 E = 209.77 }
|
1575 |
DD10 : N-C12H26 + HO2 -> C12H25 + H2O2 { A = 2.86E+13 n = 0.11 E = 73.93 }
|
1576 |
|
1577 |
# Reactions of C12H25 (lumped)
|
1578 |
# Branching ratios 0.09/.18
|
1579 |
# NEW Branching ratios from OH rate about same at 1000K
|
1580 |
|
1581 |
DD11 : C12H25 -> N-C10H21 + C2H4 { A = 1.44E+12 n = 0.13 E = 120.84 }
|
1582 |
DD12 : C12H25 -> N-C9H19 + C3H6 { A = 2.48E+12 n = 0.17 E = 125.16 }
|
1583 |
DD13 : C12H25 -> N-C8H17 + C4H8 { A = 2.48E+12 n = 0.17 E = 125.16 }
|
1584 |
DD14 : C12H25 -> N-C7H15 + C5H10 { A = 1.24E+12 n = 0.17 E = 125.16 }
|
1585 |
DD15 : C12H25 -> N-C6H13 + C6H12 { A = 1.24E+12 n = 0.17 E = 125.16 }
|
1586 |
DD16 : C12H25 -> N-C5H11 + C7H14 { A = 1.24E+13 n = 0.17 E = 125.16 }
|
1587 |
DD17 : C12H25 -> N-C4H9 + C8H16 { A = 1.24E+13 n = 0.17 E = 125.16 }
|
1588 |
DD18 : C12H25 -> N-C3H7 + C9H18 { A = 1.24E+12 n = 0.17 E = 125.16 }
|
1589 |
DD19 : C12H25 -> C2H5 + C10H20 { A = 1.24E+12 n = 0.17 E = 125.16 }
|
1590 |
|
1591 |
DD20 : C12H25 -> C12H24 + H { A = 1.78E+08 n = 1.63 E = 144.24 }
|
1592 |
|
1593 |
DD21 : C12H25 + HO2 -> C12H25O + OH { A = 7.00E+12 n = .00 E = -4.18 }
|
1594 |
DD22 : C12H25 + CH3O2 -> C12H25O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
|
1595 |
|
1596 |
# Reactions of C12H25O
|
1597 |
|
1598 |
DD23 : C12H25O -> N-C10H21 + CH3CHO { A = 4.35E+08 n = 1.31 E = 64.79 }
|
1599 |
DD24 : C12H25O -> N-C9H19 + C2H5 + HCO { A = 8.37E+18 n = -1.84 E = 82.98 }
|
1600 |
DD25 : C12H25O -> N-C8H17 + N-C3H7 + HCO { A = 9.83E+44 n = -9.70 E = 134.38 }
|
1601 |
DD26 : C12H25O -> N-C7H15 + N-C4H9 + HCO { A = 8.35E+61 n =-14.50 E = 179.77 }
|
1602 |
DD27 : C12H25O -> N-C6H13 + N-C5H11 + HCO { A = 4.63E+64 n =-15.38 E = 182.82 }
|
1603 |
|
1604 |
# Reactions of C12H24 (lumped)
|
1605 |
|
1606 |
DD28 : C12H24 -> N-C9H19 + A-C3H5 { A = 9.53E+15 n = -0.18 E = 298.01 }
|
1607 |
DD32 : C12H24 -> N-C8H17 + C4H7 { A = 1.87E+15 n = 0.04 E = 296.85 }
|
1608 |
DD31 : C12H24 -> N-C7H15 + C5H9 { A = 1.50E+15 n = -0.02 E = 297.10 }
|
1609 |
DD30 : C12H24 -> N-C5H11 + C7H13 { A = 2.08E+15 n = -0.04 E = 297.23 }
|
1610 |
DD29 : C12H24 -> N-C4H9 + C8H15 { A = 1.51E+13 n = 0.52 E = 294.52 }
|
1611 |
|
1612 |
DD33 : C12H24 + H -> C12H23 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
|
1613 |
DD34 : C12H24 + OH -> C12H23 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
|
1614 |
|
1615 |
# Reactions of C12H23 (lumped)
|
1616 |
|
1617 |
DD35 : C12H23 -> C10H19 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1618 |
DD36 : C12H23 -> C9H17 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1619 |
DD37 : C12H23 -> C8H15 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1620 |
DD38 : C12H23 -> C7H13 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1621 |
DD39 : C12H23 -> C5H9 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1622 |
DD40 : C12H23 -> C4H7 + C8H16 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1623 |
DD41 : C12H23 -> A-C3H5 + C9H18 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1624 |
DD42 : C12H23 -> C2H3 + C10H20 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1625 |
|
1626 |
|
1627 |
|
1628 |
|
1629 |
# -------------------- LOW TEMPERATURE -------------------- #
|
1630 |
# ----------------------- 10 Species ---------------------- #
|
1631 |
# ---------------------- 21 Reactions --------------------- #
|
1632 |
/**/
|
1633 |
# Reactions of C12H25O2
|
1634 |
# Backward rate reduced (x1/6)
|
1635 |
# to mimic lumping of peroxy species
|
1636 |
|
1637 |
DD50 : C12H25 + O2 -> C12H25O2 { A = 9.52E+12 n = -0.04 E = 0.23 }
|
1638 |
DD51 : C12H25O2 -> C12H25 + O2 { A = 1.52E+22 n = -2.31 E = 156.59 }
|
1639 |
DD52 : C12H25O2 -> C12H24OOH { A = 1.13E+06 n = 1.46 E = 80.17 }
|
1640 |
DD53 : C12H24OOH -> C12H25O2 { A = 4.47E+21 n = -3.86 E = 58.11 }
|
1641 |
|
1642 |
# Reactions of C12H24OOH
|
1643 |
|
1644 |
DD54 : C12H24OOH -> C12H24 + HO2 { A = 2.21E+14 n = -0.81 E = 84.74 }
|
1645 |
DD55 : C12H24OOH -> C12H24O + OH { A = 3.25E-11 n = 5.92 E = -7.84 }
|
1646 |
DD56 : C12H24OOH + O2 -> C12H25O4 { A = 1.32E+13 n = -0.08 E = 0.47 }
|
1647 |
|
1648 |
# Reactions of C12H25O4
|
1649 |
|
1650 |
DD57 : C12H25O4 -> C12H24OOH + O2 { A = 1.92E+23 n = -2.42 E = 157.60 }
|
1651 |
DD58 : C12H25O4 -> C12H24O3 + OH { A = 1.28E+07 n = 0.89 E = 72.18 }
|
1652 |
|
1653 |
# Reactions of C12H24O3
|
1654 |
# lump all decomposition pathways
|
1655 |
|
1656 |
DD59 : C12H24O3 -> N-C8H17 + CH3CHO + CH2CO + OH{ A = 8.95E+14 n = 0.32 E = 171.10 }
|
1657 |
|
1658 |
# Reactions of C12H24O
|
1659 |
# lump all decomposition pathways
|
1660 |
|
1661 |
DD60 : C12H24O + OH -> N-C8H17 + C2H4 + CH2CO + H2O{ A = 3.09E+13 n = -0.27 E = 1.61 }
|
1662 |
|
1663 |
# Reactions of C8H17O2
|
1664 |
|
1665 |
DD61 : N-C8H17 + O2 -> C8H17O2 { A = 1.65E+22 n = -2.85 E = 19.78 }
|
1666 |
DD62 : C8H17O2 -> N-C8H17 + O2 { A = 2.48E+21 n = -1.94 E = 150.73 }
|
1667 |
DD63 : C8H17O2 -> C8H16OOH { A = 1.11E+06 n = 1.40 E = 79.77 }
|
1668 |
|
1669 |
# Reactions of C8H16OOH
|
1670 |
|
1671 |
DD64 : C8H16OOH -> C8H16O + OH { A = 3.07E+02 n = 2.15 E = 24.57 }
|
1672 |
DD65 : C8H16OOH -> C8H16 + HO2 { A = 5.11E+06 n = 1.40 E = 70.08 }
|
1673 |
DD66 : C8H16OOH + O2 -> C8H17O4 { A = 1.16E+11 n = 0.53 E = -3.58 }
|
1674 |
|
1675 |
# Reactions of C8H17O4/C8H16O3
|
1676 |
|
1677 |
DD67 : C8H17O4 -> C8H16OOH + O2 { A = 1.37E+23 n = -2.37 E = 157.49 }
|
1678 |
DD68 : C8H17O4 -> C8H16O3 + OH { A = 9.98E+06 n = 1.02 E = 83.92 }
|
1679 |
DD69 : C8H16O3 -> N-C4H9 + CH3CHO + CH2CO + OH { A = 4.44E+32 n = -4.98 E = 207.98 }
|
1680 |
|
1681 |
DD70 : C8H16O + OH -> N-C6H13 + CH2CO + H2O { A = 3.09E+13 n = -0.27 E = 1.61 }
|
1682 |
/**/
|
1683 |
|
1684 |
|
1685 |
|
1686 |
#==========================================================================#
|
1687 |
# #
|
1688 |
# Additional n-alkyl mechanism #
|
1689 |
# (based on) #
|
1690 |
# Lawrence Livermore n-Alkanes Mechanism - ver 2 #
|
1691 |
# #
|
1692 |
#==========================================================================#
|
1693 |
|
1694 |
|
1695 |
# ------------------- HIGH TEMPERATURE -------------------- #
|
1696 |
# ---------------------- 21 Species ----------------------- #
|
1697 |
# --------------------- 70 Reactions ---------------------- #
|
1698 |
|
1699 |
# H-abstractions from Miller & Klippenstein 2013 - HPL
|
1700 |
# p -> { A = 1.78E+08 n = 1.63 E = 144.24 }
|
1701 |
# Beta scissions from Ratkiewicz & Truong 2012 - HPL
|
1702 |
# p -> { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1703 |
# st -> { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1704 |
# H-abstraction for alkane from Cartensen & Dean 2009
|
1705 |
# p -> { A = 1.40E+07 n = 1.97 E = 34.31 }
|
1706 |
# s -> { A = 3.80E+07 n = 1.86 E = 23.43 }
|
1707 |
# N-alkene decomposition from Manion & Awan 2015
|
1708 |
# { A = 3.39E+15 n = .00 E = 302.40 }
|
1709 |
|
1710 |
|
1711 |
# Decyl radical
|
1712 |
# -------------
|
1713 |
|
1714 |
# Reactions of N-C10H21
|
1715 |
|
1716 |
NC01 : N-C10H21 -> N-C8H17 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1717 |
NC02 : N-C10H21 -> C10H20 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
|
1718 |
|
1719 |
# Reactions of C10H20
|
1720 |
|
1721 |
NC03 : C10H20 -> N-C7H15 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
|
1722 |
|
1723 |
NC04 : C10H20 + H -> C10H19 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
|
1724 |
NC05 : C10H20 + OH -> C10H19 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
|
1725 |
|
1726 |
# Reactions of C10H19 (lumped)
|
1727 |
|
1728 |
NC06 : C10H19 -> C8H15 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1729 |
NC07 : C10H19 -> C7H13 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1730 |
NC08 : C10H19 -> C6H11 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1731 |
NC09 : C10H19 -> C5H9 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1732 |
NC10 : C10H19 -> C4H7 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1733 |
NC11 : C10H19 -> A-C3H5 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1734 |
NC12 : C10H19 -> C2H3 + C8H16 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1735 |
|
1736 |
|
1737 |
# Nonyl radical
|
1738 |
# -------------
|
1739 |
|
1740 |
# Reactions of N-C9H19
|
1741 |
|
1742 |
NC13 : N-C9H19 -> N-C7H15 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1743 |
NC14 : N-C9H19 -> C9H18 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
|
1744 |
|
1745 |
# Reactions of C9H18
|
1746 |
|
1747 |
NC15 : C9H18 -> N-C6H13 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
|
1748 |
|
1749 |
NC16 : C9H18 + H -> C9H17 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
|
1750 |
NC17 : C9H18 + OH -> C9H17 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
|
1751 |
|
1752 |
# Reactions of C9H17 (lumped)
|
1753 |
|
1754 |
NC18 : C9H17 -> C7H13 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1755 |
NC19 : C9H17 -> C6H11 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1756 |
NC20 : C9H17 -> C5H9 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1757 |
NC21 : C9H17 -> C4H7 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1758 |
NC22 : C9H17 -> A-C3H5 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1759 |
NC23 : C9H17 -> C2H3 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1760 |
|
1761 |
|
1762 |
# Octyl radical
|
1763 |
# -------------
|
1764 |
|
1765 |
# Reactions of N-C8H17
|
1766 |
|
1767 |
NC24 : N-C8H17 -> N-C6H13 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1768 |
NC25 : N-C8H17 -> C8H16 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
|
1769 |
|
1770 |
# Reactions of C8H16
|
1771 |
|
1772 |
NC26 : C8H16 -> N-C5H11 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
|
1773 |
|
1774 |
NC27 : C8H16 + H -> C8H15 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
|
1775 |
NC28 : C8H16 + OH -> C8H15 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
|
1776 |
|
1777 |
# Reactions of C8H15 (lumped)
|
1778 |
|
1779 |
NC29 : C8H15 -> C6H11 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1780 |
NC30 : C8H15 -> C5H9 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1781 |
NC31 : C8H15 -> C4H7 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1782 |
NC32 : C8H15 -> A-C3H5 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1783 |
NC33 : C8H15 -> C2H3 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1784 |
|
1785 |
|
1786 |
# Heptyl radical
|
1787 |
# --------------
|
1788 |
|
1789 |
# Reactions of N-C7H15
|
1790 |
|
1791 |
NC34 : N-C7H15 -> N-C5H11 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1792 |
NC35 : N-C7H15 -> C7H14 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
|
1793 |
|
1794 |
# Reactions of C7H14
|
1795 |
|
1796 |
NC36 : C7H14 -> N-C4H9 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
|
1797 |
|
1798 |
NC37 : C7H14 + H -> C7H13 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
|
1799 |
NC38 : C7H14 + OH -> C7H13 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
|
1800 |
|
1801 |
# Reactions of C7H13 (lumped)
|
1802 |
|
1803 |
NC39 : C7H13 -> C5H9 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1804 |
NC40 : C7H13 -> C4H7 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1805 |
NC41 : C7H13 -> A-C3H5 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1806 |
NC42 : C7H13 -> C2H3 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1807 |
|
1808 |
|
1809 |
# Hexyl radical
|
1810 |
# -------------
|
1811 |
|
1812 |
# Reactions of N-C6H13
|
1813 |
|
1814 |
NC43 : N-C6H13 -> N-C4H9 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1815 |
NC44 : N-C6H13 -> C6H12 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
|
1816 |
|
1817 |
# Reactions of C6H12
|
1818 |
|
1819 |
NC45 : C6H12 -> N-C3H7 + A-C3H5 { A = 8.52E+26 n = -3.39 E = 320.10 }
|
1820 |
|
1821 |
NC46 : C6H12 + H -> C6H11 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
|
1822 |
NC47 : C6H12 + OH -> C6H11 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
|
1823 |
|
1824 |
# Reactions of C6H11 (lumped)
|
1825 |
|
1826 |
NC48 : C6H11 -> C4H7 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1827 |
NC49 : C6H11 -> A-C3H5 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1828 |
NC50 : C6H11 -> C2H3 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1829 |
|
1830 |
|
1831 |
# Pentyl radical
|
1832 |
# --------------
|
1833 |
|
1834 |
# Reactions of N-C5H11
|
1835 |
|
1836 |
NC51 : N-C5H11 -> N-C3H7 + C2H4 { A = 3.24E+12 n = 0.32 E = 120.53 }
|
1837 |
NC52 : N-C5H11 -> C3H6 + C2H5 { A = 1.15E+01 n = 3.03 E = 64.07 }
|
1838 |
NC53 : N-C5H11 -> C5H10 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
|
1839 |
|
1840 |
# Reactions of C5H10
|
1841 |
|
1842 |
NC54 : C5H10 -> A-C3H5 + C2H5 { A = 3.39E+15 n = .00 E = 302.40 }
|
1843 |
|
1844 |
NC55 : C5H10 + H -> C5H9 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
|
1845 |
NC56 : C5H10 + OH -> C5H9 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
|
1846 |
|
1847 |
# Reactions of C5H9 (lumped)
|
1848 |
|
1849 |
NC57 : C5H9 -> A-C3H5 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1850 |
NC58 : C5H9 -> C2H3 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
|
1851 |
|
1852 |
|
1853 |
# Butyl radical
|
1854 |
# -------------
|
1855 |
|
1856 |
# Reactions of N-C4H9
|
1857 |
|
1858 |
NC59 : N-C4H9 -> C2H5 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
|
1859 |
NC60 : N-C4H9 -> C4H8 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
|
1860 |
|
1861 |
# Reactions of C4H8 reactions
|
1862 |
|
1863 |
# Manion, Awan 2015
|
1864 |
NC61 : C4H8 -> A-C3H5 + CH3 { A = 3.39E+15 n = .00 E = 302.40 }
|
1865 |
NC62 : C4H8 + H -> C3H6 + CH3 { A = 1.05E+09 n = 1.40 E = 3.04 }
|
1866 |
NC63 : C4H8 + H -> C2H5 + C2H4 { A = 9.02E+08 n = 1.40 E = 9.66 }
|
1867 |
|
1868 |
NC64 : C4H8 + H -> C4H7 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
|
1869 |
NC65 : C4H8 + OH -> C4H7 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
|
1870 |
|
1871 |
# Reactions of C4H7
|
1872 |
|
1873 |
NC66 : C4H7 -> C2H4 + C2H3 { A = 1.00E+11 n = .00 E = 154.81 }
|
1874 |
NC67 : C4H7 -> C4H6 + H { A = 1.20E+14 n = .00 E = 206.27 }
|
1875 |
|
1876 |
NC68 : C4H7 + H -> C4H6 + H2 { A = 3.16E+13 n = .00 E = .00 }
|
1877 |
NC69 : C4H7 + O2 -> C4H6 + HO2 { A = 1.00E+09 n = .00 E = .00 }
|
1878 |
NC70 : C4H7 + CH3 -> C4H6 + CH4 { A = 8.00E+12 n = .00 E = .00 }
|
1879 |
|
1880 |
NC71 : C4H7 + HO2 -> A-C3H5 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 }
|
1881 |
NC72 : C4H7 + CH3O2 -> A-C3H5 + CH2O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
|
1882 |
|
1883 |
|
1884 |
|
1885 |
|
1886 |
#==========================================================================#
|
1887 |
# #
|
1888 |
# M. Mehl, H. J. Curran, W. J. Pitz, and C. K. Westbrook, 2009 #
|
1889 |
# LLNL-MI-421507 - Review and release date: December 16, 2009 #
|
1890 |
# #
|
1891 |
#==========================================================================#
|
1892 |
|
1893 |
|
1894 |
# ------------------- HIGH TEMPERATURE -------------------- #
|
1895 |
# ---------------------- 15 Species ----------------------- #
|
1896 |
# --------------------- 73 Reactions ---------------------- #
|
1897 |
|
1898 |
# Reactions of I-C8H18
|
1899 |
|
1900 |
IC00 : I-C8H18 -> Y-C7H15 + CH3 { A = 6.18E+25 n = -2.46 E = 350.24 }
|
1901 |
IC01 : I-C8H18 -> T-C4H8 + I-C3H7 + CH3 { A = 2.46E+23 n = -2.01 E = 348.95 }
|
1902 |
IC02 : I-C8H18 -> 2 T-C4H9 { A = 7.83E+29 n = -3.93 E = 352.08 }
|
1903 |
|
1904 |
IC03 : I-C8H18 + H -> C-C8H17 + H2 { A = 9.08E+00 n = 4.12 E = 7.45 }
|
1905 |
IC04 : I-C8H18 + O -> C-C8H17 + OH { A = 4.69E+03 n = 3.19 E = 4.52 }
|
1906 |
IC05 : I-C8H18 + OH -> C-C8H17 + H2O { A = 2.70E+05 n = 2.43 E = -4.04 }
|
1907 |
IC06 : I-C8H18 + O2 -> C-C8H17 + HO2 { A = 1.03E+11 n = 0.84 E = 196.29 }
|
1908 |
IC07 : I-C8H18 + CH3 -> C-C8H17 + CH4 { A = 1.14E-18 n = 9.25 E = -8.89 }
|
1909 |
IC08 : I-C8H18 + HO2 -> C-C8H17 + H2O2 { A = 9.85E+10 n = 0.73 E = 70.89 }
|
1910 |
IC09 : I-C8H18 + CH3O2 -> C-C8H17 + CH3O + OH { A = 9.85E+10 n = 0.73 E = 70.89 }
|
1911 |
|
1912 |
# Reactions of C-C8H17
|
1913 |
|
1914 |
IC10 : C-C8H17 -> Y-C7H14 + CH3 { A = 2.55E+39 n = -7.47 E = 189.48 }
|
1915 |
IC11 : C-C8H17 -> T-C4H9 + T-C4H8 { A = 4.28E+22 n = -2.81 E = 127.70 }
|
1916 |
IC12 : C-C8H17 -> T-C4H8 + CH3 + C3H6 { A = 4.22E+24 n = -3.34 E = 158.66 }
|
1917 |
|
1918 |
IC13 : C-C8H17 + HO2 -> D-C8H17O + OH { A = 7.00E+12 n = .00 E = -4.18 }
|
1919 |
IC14 : C-C8H17 + CH3O2 -> D-C8H17O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
|
1920 |
|
1921 |
# Reactions of D-C8H17O
|
1922 |
|
1923 |
IC15 : D-C8H17O -> T-C4H8 + CH3 + CH3COCH3 { A = 1.33E+23 n = -2.98 E = 64.44 }
|
1924 |
IC16 : D-C8H17O -> T-C4H9 + I-C3H7 + HCO { A = 7.95E+33 n = -6.00 E = 97.57 }
|
1925 |
IC17 : D-C8H17O -> Y-C7H15 + CH2O { A = 2.69E+20 n = -2.08 E = 62.99 }
|
1926 |
|
1927 |
# Reactions of Y-C7H15
|
1928 |
|
1929 |
IC18 : Y-C7H15 -> T-C4H9 + C3H6 { A = 5.14E+23 n = -2.93 E = 131.78 }
|
1930 |
IC19 : Y-C7H15 -> T-C4H8 + I-C3H7 { A = 5.87E+21 n = -2.57 E = 136.80 }
|
1931 |
IC20 : Y-C7H15 -> Y-C7H14 + H { A = 6.13E+13 n = 0.03 E = 153.44 }
|
1932 |
|
1933 |
# Reactions of Y-C7H14
|
1934 |
|
1935 |
IC21 : Y-C7H14 -> T-C4H9 + A-C3H5 { A = 3.98E+26 n = -3.48 E = 320.14 }
|
1936 |
IC22 : Y-C7H14 -> T-C4H7 + I-C3H7 { A = 5.29E+24 n = -2.55 E = 317.38 }
|
1937 |
|
1938 |
IC23 : Y-C7H14 + H -> X-C7H13 + H2 { A = 2.38E-13 n = 7.67 E = -47.65 }
|
1939 |
IC24 : Y-C7H14 + OH -> X-C7H13 + H2O { A = 6.46E-09 n = 6.18 E = -41.33 }
|
1940 |
|
1941 |
# Reactions of X-C7H13
|
1942 |
|
1943 |
IC25 : X-C7H13 -> T-C4H9 + A-C3H4 { A = 8.71E+21 n = -2.43 E = 249.07 }
|
1944 |
IC26 : X-C7H13 -> T-C4H8 + T-C3H5 { A = 6.32E+18 n = -1.80 E = 182.42 }
|
1945 |
IC27 : X-C7H13 -> T-C4H7 + C3H6 { A = 2.10E+16 n = -1.09 E = 74.56 }
|
1946 |
|
1947 |
#C28 : X-C7H13 + HO2 -> I-C3H5CHO + I-C3H7 + OH { A = 1.00E+13 n = .00 E = .00 }
|
1948 |
|
1949 |
# Reactions of T-C4H9
|
1950 |
|
1951 |
# Ratkeiwicz 2011 (x0.5 for lumping)
|
1952 |
IC29 : T-C4H9 -> C3H6 + CH3 { A = 3.30E+12 n = 0.37 E = 128.58 }
|
1953 |
|
1954 |
IC30 : T-C4H9 -> T-C4H8 + H { A = 5.35E+10 n = 1.06 E = 137.99 }
|
1955 |
|
1956 |
#C31 : T-C4H9 + HO2 -> T-C4H9O + OH { A = 7.00E+12 n = .00 E = -4.18 }
|
1957 |
#C32 : T-C4H9 + CH3O2 -> T-C4H9O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
|
1958 |
|
1959 |
# Reactions of T-C4H9O
|
1960 |
|
1961 |
#C33 : T-C4H9O -> I-C3H7 + HCO + H { A = 1.78E+39 n = -7.30 E = 156.05 }
|
1962 |
#C34 : T-C4H9O -> I-C3H7 + CH2O { A = 7.25E+39 n = -7.59 E = 140.03 }
|
1963 |
#C35 : T-C4H9O -> CH3COCH3 + CH3 { A = 3.09E+13 n = 0.03 E = 58.87 }
|
1964 |
|
1965 |
# Reactions of T-C4H8
|
1966 |
# (not lumped)
|
1967 |
|
1968 |
IC36 : T-C4H8 -> T-C3H5 + CH3 { A = 1.92E+66 n =-14.22 E = 535.97 }
|
1969 |
IC37 : T-C4H8 + H -> C3H6 + CH3 { A = 5.68E+33 n = -5.72 E = 83.68 }
|
1970 |
|
1971 |
IC38 : T-C4H8 + H -> T-C4H7 + H2 { A = 3.40E+05 n = 2.50 E = 10.43 }
|
1972 |
IC39 : T-C4H8 + O -> T-C4H7 + OH { A = 1.21E+11 n = 0.70 E = 31.94 }
|
1973 |
IC40 : T-C4H8 + OH -> T-C4H7 + H2O { A = 5.20E+06 n = 2.00 E = -1.25 }
|
1974 |
IC41 : T-C4H8 + CH3 -> T-C4H7 + CH4 { A = 4.42E+00 n = 3.50 E = 23.74 }
|
1975 |
IC42 : T-C4H8 + HO2 -> T-C4H7 + H2O2 { A = 1.93E+04 n = 2.60 E = 58.20 }
|
1976 |
|
1977 |
#C43 : T-C4H8 + O -> I-C3H7 + HCO { A = 1.58E+07 n = 1.76 E = -5.09 }
|
1978 |
#C44 : T-C4H8 + O -> CH2CO + 2 CH3 { A = 3.33E+07 n = 1.76 E = 0.32 }
|
1979 |
|
1980 |
# Reactions of T-C4H7
|
1981 |
# (not lumped)
|
1982 |
|
1983 |
IC45 : T-C4H7 -> A-C3H4 + CH3 { A = 1.23E+47 n = -9.74 E = 310.70 }
|
1984 |
|
1985 |
#C46 : T-C4H7 + O -> I-C3H5CHO + H { A = 6.03E+13 n = .00 E = .00 }
|
1986 |
#C47 : T-C4H7 + O2 -> I-C3H5CHO + OH { A = 2.47E+13 n = -0.45 E = 96.32 }
|
1987 |
#C48 : T-C4H7 + O2 -> CH2CO + CH2O + CH3 { A = 7.14E+15 n = -1.21 E = 88.07 }
|
1988 |
#C49 : T-C4H7 + O2 -> A-C3H4 + CH2O + OH { A = 7.29E+29 n = -5.71 E = 89.75 }
|
1989 |
#C50 : T-C4H7 + HO2 -> T-C4H7O + OH { A = 7.00E+12 n = .00 E = -4.18 }
|
1990 |
|
1991 |
# Reactions of T-C4H7O
|
1992 |
# (not lumped)
|
1993 |
|
1994 |
#C51 : T-C4H7O -> I-C3H5CHO + H { A = 5.00E+13 n = .00 E = 121.75 }
|
1995 |
#C52 : T-C4H7O -> T-C3H5 + CH2O { A = 2.93E+21 n = -2.39 E = 148.91 }
|
1996 |
#C53 : T-C4H7O + O2 -> I-C3H5CHO + HO2 { A = 3.00E+10 n = .00 E = 6.90 }
|
1997 |
|
1998 |
# Reactions of I-C3H5CHO
|
1999 |
# (not lumped)
|
2000 |
|
2001 |
#C54 : I-C3H5CHO -> T-C3H5 + HCO { A = 3.05E+23 n = -2.37 E = 415.22 }
|
2002 |
|
2003 |
#C55 : I-C3H5CHO + H -> T-C3H5 + CO + H2 { A = 2.60E+12 n = .00 E = 10.88 }
|
2004 |
#C56 : I-C3H5CHO + O -> T-C3H5 + CO + OH { A = 7.18E+12 n = .00 E = 5.81 }
|
2005 |
#C57 : I-C3H5CHO + OH -> T-C3H5 + CO + H2O { A = 2.69E+10 n = 0.76 E = -1.42 }
|
2006 |
#C58 : I-C3H5CHO + CH3 -> T-C3H5 + CO + CH4 { A = 3.98E+12 n = .00 E = 36.40 }
|
2007 |
#C59 : I-C3H5CHO + HO2 -> T-C3H5 + CO + H2O2 { A = 1.00E+12 n = .00 E = 49.87 }
|
2008 |
|
2009 |
# Reactions of CH3COCH3
|
2010 |
# Revised from LLNL-NC16
|
2011 |
# (not lumped)
|
2012 |
|
2013 |
IC60 : CH3COCH3 -> 2 CH3 + CO { A = 1.22E+23 n = -1.99 E = 351.25 }
|
2014 |
|
2015 |
IC61 : CH3COCH3 + H -> CH2CO + CH3 + H2 { A = 2.30E+05 n = 2.72 E = 26.19 }
|
2016 |
IC62 : CH3COCH3 + O -> CH2CO + CH3 + OH { A = 5.13E+11 n = 0.21 E = 20.46 }
|
2017 |
IC63 : CH3COCH3 + OH -> CH2CO + CH3 + H2O { A = 3.38E+07 n = 1.74 E = 3.47 }
|
2018 |
IC64 : CH3COCH3 + O2 -> CH2CO + CH3 + HO2 { A = 6.03E+13 n = .00 E = 202.92 }
|
2019 |
IC65 : CH3COCH3 + CH3 -> CH2CO + CH3 + CH4 { A = 3.96E+11 n = .00 E = 40.94 }
|
2020 |
IC66 : CH3COCH3 + HO2 -> CH2CO + CH3 + H2O2 { A = 1.70E+13 n = .00 E = 85.61 }
|
2021 |
|
2022 |
|
2023 |
|
2024 |
#==========================================================================#
|
2025 |
# #
|
2026 |
# Zhong & Bozzelli, Int. J. Chem. Kinet., 1997, 29, 893-913 #
|
2027 |
# Zhong & Bozzelli, J. Phys. Chem. A, 1998, 102, 3537-3555 #
|
2028 |
# Robinson & Lindstedt, Comb. Flame, 2011, 158, 666-686 #
|
2029 |
# #
|
2030 |
#==========================================================================#
|
2031 |
|
2032 |
|
2033 |
# Cyclopentadiene
|
2034 |
# ---------------
|
2035 |
|
2036 |
# Robinson & Lindstedt 2011
|
2037 |
CP01f: C5H6 -> C5H5 + H { A = 3.24E+49 n =-10.01 E = 423.40 }
|
2038 |
CP02f: C5H6 + H -> C5H5 + H2 { A = 8.59E+07 n = 1.85 E = 13.97 }
|
2039 |
|
2040 |
CP03f: C5H6 + H -> A-C3H5 + C2H2 { A = 7.74E+36 n = -6.81 E = 137.60 }
|
2041 |
|
2042 |
CP04f: C5H6 + O -> C5H5 + OH { A = 4.77E+04 n = 2.71 E = 4.63 }
|
2043 |
CP05f: C5H6 + OH -> C5H5 + H2O { A = 3.08E+06 n = 2.00 E = .00 }
|
2044 |
CP06f: C5H6 + O2 -> C5H5 + HO2 { A = 1.00E+14 n = .00 E = 155.44 }
|
2045 |
CP07f: C5H6 + HO2 -> C5H5 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 }
|
2046 |
CP08f: C5H6 + CH3 -> C5H5 + CH4 { A = 1.80E-01 n = 4.00 E = .00 }
|
2047 |
|
2048 |
# From CH4 + ?? (x0.5)
|
2049 |
CP09f: C5H6 + C2H3 -> C5H5 + C2H4 { A = 5.55E+04 n = 2.02 E = 13.17 }
|
2050 |
CP10f: C5H6 + A-C3H5 -> C5H5 + C3H6 { A = 2.15E+01 n = 3.31 E = 106.79 }
|
2051 |
CP11f: C5H6 + N-C4H5 -> C5H5 + C4H6 { A = 7.30E+10 n = 0.76 E = 63.51 }
|
2052 |
|
2053 |
|
2054 |
# Cyclopentadienyl radical
|
2055 |
# ------------------------
|
2056 |
|
2057 |
# Moskaleva & Lin 2000
|
2058 |
# Knyazev & Slagle 2002
|
2059 |
CP16f: C3H3 + C2H2 -> C5H5 { A = 6.87E+55 n =-12.50 E = 175.80 }
|
2060 |
|
2061 |
# Melius, Colvin, Marinov, Pitz, & Senkan 1996
|
2062 |
# Sharma & Green 2009 - Rate fitted at P=1bar
|
2063 |
# PRODUCTS TO BE CHECKED - Should be benzene?
|
2064 |
CP17 : C5H5 + CH3 -> C5H4CH2 + 2H { A = 4.91E+31 n = -4.85 E = 103.65 }
|
2065 |
|
2066 |
# Murakami et al. 2003 - Total rate
|
2067 |
# Kislov & Mebel - Branching ratio
|
2068 |
CP18 : C5H5 + C5H5 -> A2-C10H8 + 2H { A = 6.39E+29 n = -4.03 E = 147.30 }
|
2069 |
|
2070 |
# Robinson & Lindstedt 2011
|
2071 |
# estimated
|
2072 |
CP19f: C5H5 + C5H5 -> C9H7 + CH3 { A = 2.50E+12 n = .00 E = 40.00 }
|
2073 |
|
2074 |
# Kislov & Mebel 2008 - Full entrance rate
|
2075 |
CP20 : C5H5 + C5H6 -> C9H8 + CH3 { A = 7.86E-01 n = 3.07 E = 23.97 }
|
2076 |
|
2077 |
# Robinson & Lindstedt 2011
|
2078 |
CP21f: C5H5 + O -> N-C4H5 + CO { A = 1.27E+14 n = 0.26 E = 16.50 }
|
2079 |
CP22f: C5H5 + OH -> C4H6 + CO { A = 8.53E+13 n = 0.25 E = 18.20 }
|
2080 |
CP23f: C5H5 + OH -> C5H5O + H { A = 1.11E+05 n = 1.90 E = 138.60 }
|
2081 |
CP24f: C5H5 + O2 -> C5H4O + OH { A = 9.11E+15 n = -2.21 E = 10.20 }
|
2082 |
CP25f: C5H5 + O2 -> C5H5O + O { A = 4.37E+03 n = 2.40 E = 211.50 }
|
2083 |
CP26f: C5H5 + HO2 -> C5H5O + OH { A = 6.86E+13 n = 0.25 E = 21.30 }
|
2084 |
|
2085 |
|
2086 |
# Cyclopentadienoxy radical
|
2087 |
# -------------------------
|
2088 |
|
2089 |
# Robinson & Lindstedt 2011
|
2090 |
CP27 : C5H5O -> C5H4O + H { A = 8.18E+16 n = -2.32 E = 36.50 }
|
2091 |
CP28 : C5H5O -> N-C4H5 + CO { A = 2.15E+64 n =-15.14 E = 278.00 }
|
2092 |
|
2093 |
# 1/3 rate from CH3O
|
2094 |
CP29f: C5H5O + H -> C5H4O + H2 { A = 6.67E+12 n = .00 E = .00 }
|
2095 |
CP30f: C5H5O + O -> C5H4O + OH { A = 3.33E+12 n = .00 E = .00 }
|
2096 |
CP31f: C5H5O + OH -> C5H4O + H2O { A = 1.67E+12 n = .00 E = .00 }
|
2097 |
CP32f: C5H5O + O2 -> C5H4O + HO2 { A = 7.22E+09 n = .00 E = 7.32 }
|
2098 |
|
2099 |
|
2100 |
# Cyclopentadienone
|
2101 |
# -----------------
|
2102 |
|
2103 |
# Wang & Brezinsky 1998
|
2104 |
# Ristori et al. 2001
|
2105 |
# (products guessed)
|
2106 |
CP33 : C5H4O -> 2 C2H2 + CO { A = 6.20E+41 n = -7.87 E = 413.00 }
|
2107 |
CP34 : C5H4O -> C4H4 + CO { A = 5.00E+11 n = .00 E = 221.80 }
|
2108 |
|
2109 |
# From C2H4+R, C3H6+H
|
2110 |
# (products guessed)
|
2111 |
CP35 : C5H4O + H -> C2H3 + C2H2 + CO { A = 2.67E+12 n = 0.47 E = 22.72 }
|
2112 |
CP36 : C5H4O + O -> C3H3 + HCO + CO { A = 1.02E+08 n = 1.66 E = 2.75 }
|
2113 |
|
2114 |
|
2115 |
|
2116 |
#==========================================================================#
|
2117 |
# #
|
2118 |
# "Detailed kinetic modeling of benzene and toluene oxidation #
|
2119 |
# at high temperatures" #
|
2120 |
# Zoran M. Djurisic - Master's Thesis #
|
2121 |
# http://diesel.me.berkeley.edu/~zoran/publications/2000_MS_Thesis/ #
|
2122 |
# #
|
2123 |
#==========================================================================#
|
2124 |
|
2125 |
|
2126 |
# Benzene
|
2127 |
# -------
|
2128 |
|
2129 |
# Miller & Klippenstein 2003 (1bar)
|
2130 |
# Updated to include HPL from Harding et al. 2005
|
2131 |
BN00f: A1-C6H6 -> A1--C6H5 + H { A = 1.29E+61 n =-12.48 E = 619.59 }
|
2132 |
|
2133 |
# Mebel & Lin 1997
|
2134 |
BN01f: A1-C6H6 + H -> A1--C6H5 + H2 { A = 6.02E+08 n = 1.80 E = 68.42 }
|
2135 |
|
2136 |
# Lindsted & Skevis 1994
|
2137 |
BN02f: A1-C6H6 + O -> A1--C6H5 + OH { A = 2.00E+13 n = .00 E = 61.50 }
|
2138 |
|
2139 |
# Seta, Nakajima & Miyoshi 2006
|
2140 |
BN03f: A1-C6H6 + OH -> A1--C6H5 + H2O { A = 2.34E+04 n = 2.68 E = 3.07 }
|
2141 |
BN04f: A1-C6H6 + OH -> A1OH-C6H6O + H { A = 1.32E+02 n = 3.25 E = 23.39 }
|
2142 |
|
2143 |
# From C2H4 + O2 (x1.5)
|
2144 |
# Hua, Ruscic, Wang 2005
|
2145 |
# Backward ~ 2e12
|
2146 |
BN05f: A1-C6H6 + O2 -> A1--C6H5 + HO2 { A = 4.34E+14 n = .00 E = 269.00 }
|
2147 |
|
2148 |
# Taatjes, Wang, et al. 2010
|
2149 |
# Refitted
|
2150 |
BN06f: A1-C6H6 + O -> A1O-C6H5O + H { A = 1.99E+07 n = 1.80 E = 16.63 }
|
2151 |
BN07f: A1-C6H6 + O -> A1OH-C6H6O { A = 1.53E+10 n = 0.92 E = 13.79 }
|
2152 |
BN08f: A1-C6H6 + O -> C5H6 + CO { A = 1.53E+17 n = -0.89 E = 64.89 }
|
2153 |
|
2154 |
|
2155 |
# Phenyl radical
|
2156 |
# --------------
|
2157 |
|
2158 |
# Wang et al. 2000
|
2159 |
BN09f: A1--C6H5 + M9 -> O-C6H4 + H + M9 { A = 1.00E+84 n =-18.87 E = 376.98
|
2160 |
Ai= 4.30E+12 ni= 0.62 Ei= 323.43
|
2161 |
fcA = 0.098 fctA = 696
|
2162 |
fcb = 0.902 fctb = 358
|
2163 |
fcc = 1.0 fctc = 3856 }
|
2164 |
|
2165 |
# da Silva, Chen & Bozzelli 2007
|
2166 |
# From 3/4-methylphenyl + O2
|
2167 |
BN10f: A1--C6H5 + O2 -> A1O-C6H5O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
|
2168 |
|
2169 |
# Frank, Herzler, Just & Wahl 1994
|
2170 |
BN11f: A1--C6H5 + O2 -> OC6H4O + H { A = 3.00E+13 n = .00 E = 37.58 }
|
2171 |
BN12f: A1--C6H5 + O -> A1O-C6H5O { A = 1.00E+14 n = .00 E = .00 }
|
2172 |
|
2173 |
BN13f: A1--C6H5 + OH -> A1O-C6H5O + H { A = 3.00E+13 n = .00 E = .00 }
|
2174 |
BN14f: A1--C6H5 + HO2 -> A1O-C6H5O + OH { A = 3.00E+13 n = .00 E = .00 }
|
2175 |
|
2176 |
# Tokmakov & Lin 1999/2002
|
2177 |
BN15f: A1--C6H5 + CH4 -> A1-C6H6 + CH3 { A = 3.89E-03 n = 4.57 E = 22.00 }
|
2178 |
|
2179 |
|
2180 |
# Phenol
|
2181 |
# ------
|
2182 |
|
2183 |
# Xu & Lin 2006
|
2184 |
# Rates for 1 atm
|
2185 |
# Formation of CO x0.765 to better match Horn & Roy 1989
|
2186 |
BN16f: A1OH-C6H6O -> C5H6 + CO { A = 6.59E+15 n = -0.61 E = 310.11 }
|
2187 |
BN17f: A1OH-C6H6O -> A1O-C6H5O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
|
2188 |
|
2189 |
# From CH3OH+R
|
2190 |
BN18f: A1OH-C6H6O + H -> A1O-C6H5O + H2 { A = 5.48E+06 n = 2.15 E = 46.44 }
|
2191 |
BN19f: A1OH-C6H6O + OH -> A1O-C6H5O + H2O { A = 5.71E+03 n = 2.62 E = -2.85 }
|
2192 |
BN20f: A1OH-C6H6O + CH3 -> A1O-C6H5O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 }
|
2193 |
|
2194 |
# Brezinsky et al. 1998
|
2195 |
#N21f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2 { A = 7.32E+13 n = .00 E = 173.22 }
|
2196 |
|
2197 |
|
2198 |
# Phenoxy radical
|
2199 |
# 2-B1 state for O=C6H5
|
2200 |
# ---------------------
|
2201 |
|
2202 |
# Murakami et al. 2003
|
2203 |
BN22f: A1O-C6H5O -> C5H5 + CO { A = 2.90E+10 n = .00 E = 152.40 }
|
2204 |
|
2205 |
# From C2H5 + O (x2)
|
2206 |
BN23f: A1O-C6H5O + O -> OC6H4O + H { A = 6.34E+13 n = 0.03 E = -1.65 }
|
2207 |
|
2208 |
# From A-C3H5 + O2 - Total rate (x3/2)
|
2209 |
BN24f: A1O-C6H5O + O2 -> OC6H4O + OH { A = 6.51E+07 n = 1.30 E = 73.92 }
|
2210 |
|
2211 |
|
2212 |
# p-Benzoquinone
|
2213 |
# Thermoprop & Reactions for para
|
2214 |
# -------------------------------
|
2215 |
|
2216 |
BN25 : OC6H4O -> C5H4O + CO { A = 7.40E+11 n = .00 E = 246.86 }
|
2217 |
|
2218 |
BN26 : OC6H4O + H -> C5H5O + CO { A = 4.30E+09 n = 1.45 E = 16.18 }
|
2219 |
BN27 : OC6H4O + O -> CH2CO + C2H2 + 2 CO { A = 3.00E+13 n = .00 E = 20.92 }
|
2220 |
|
2221 |
|
2222 |
# Benzyne
|
2223 |
# -------
|
2224 |
|
2225 |
# Wang, Laskin, Moriarty, Frenklach 2000
|
2226 |
BN28 : O-C6H4 -> C4H2 + C2H2 { A = 1.20E+18 n = -0.34 E = 367.48 }
|
2227 |
|
2228 |
# Wang & Frenklach 1997
|
2229 |
BN29f: N-C4H3 + C2H2 -> O-C6H4 + H { A = 6.90E+46 n =-10.01 E = 125.94 }
|
2230 |
|
2231 |
BN30 : O-C6H4 + OH -> C5H5 + CO { A = 1.00E+13 n = .00 E = .00 }
|
2232 |
|
2233 |
|
2234 |
|
2235 |
#==========================================================================#
|
2236 |
# #
|
2237 |
# Toluene chemistry #
|
2238 |
# #
|
2239 |
# Oehlschlaeger, Davidson & Hanson, Comb. Flame, 2006, 147, 195-208 #
|
2240 |
# #
|
2241 |
#==========================================================================#
|
2242 |
|
2243 |
|
2244 |
# Toluene / Benzyl decomposition
|
2245 |
# ------------------------------
|
2246 |
|
2247 |
# Tokmakov et al. 2001 (x1.2 to match exp.)
|
2248 |
# Sheen, Rosado-Reyes, Tsang 2013 (within 2%)
|
2249 |
T01f: A1CH3-C7H8 + H -> A1-C6H6 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 }
|
2250 |
|
2251 |
# Klippenstein et al. 2007
|
2252 |
# Almost indep or pressure => HPL
|
2253 |
T02f: A1CH3-C7H8 -> A1CH2-C7H7 + H { A = 1.56E+13 n = 0.68 E = 373.24 }
|
2254 |
T03f: A1CH3-C7H8 -> A1--C6H5 + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 }
|
2255 |
# P=1bar - 1000K-2500K
|
2256 |
T04f: A1CH2-C7H7 + H -> A1--C6H5 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
|
2257 |
|
2258 |
# Assumed products. Other choices: C7H6 + H, c-C7H7
|
2259 |
# Rate from Oehlschlaeger et al. 2006 (1.5 atm)
|
2260 |
T05f: A1CH2-C7H7 -> C5H5 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
|
2261 |
|
2262 |
|
2263 |
# Toluene
|
2264 |
# -------
|
2265 |
|
2266 |
# Oehlschlaeger et al. 2006 (1.5 atm)
|
2267 |
T06f: A1CH3-C7H8 + H -> A1CH2-C7H7 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
|
2268 |
|
2269 |
# From C3H8+O (x0.5)
|
2270 |
T07f: A1CH3-C7H8 + O -> A1CH2-C7H7 + OH { A = 9.50E+04 n = 2.68 E = 15.55 }
|
2271 |
|
2272 |
# From A1+O (x5/6)
|
2273 |
T08f: A1CH3-C7H8 + O -> OA1CH3-C7H7O + H { A = 1.66E+07 n = 1.80 E = 16.63 }
|
2274 |
T09f: A1CH3-C7H8 + O -> HOA1CH3-C7H8O { A = 1.28E+10 n = 0.92 E = 13.79 }
|
2275 |
|
2276 |
# Seta, Nakajima & Miyoshi 2006
|
2277 |
# Better match with Vasudevan, Davidson & Hanson 2005
|
2278 |
T10f: A1CH3-C7H8 + OH -> A1CH2-C7H7 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
|
2279 |
T11f: A1CH3-C7H8 + OH -> A1OH-C6H6O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 }
|
2280 |
T12f: A1CH3-C7H8 + OH -> HOA1CH3-C7H8O + H { A = 3.14E+01 n = 3.37 E = 19.75 }
|
2281 |
|
2282 |
# Oehlschlaeger et al. 2006 (1.5 atm)
|
2283 |
T13f: A1CH3-C7H8 + O2 -> A1CH2-C7H7 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 }
|
2284 |
|
2285 |
# Baulch et al. 2005
|
2286 |
T14f: A1CH3-C7H8 + HO2 -> A1CH2-C7H7 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 }
|
2287 |
|
2288 |
# From C3H8+CH3 (x0.5)
|
2289 |
T15f: A1CH3-C7H8 + CH3 -> A1CH2-C7H7 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
|
2290 |
|
2291 |
# Heckmann, Hippler & Troe 1996
|
2292 |
T16f: A1CH3-C7H8 + A1--C6H5 -> A1CH2-C7H7 + A1-C6H6 { A = 7.94E+13 n = .00 E = 50.00 }
|
2293 |
|
2294 |
|
2295 |
# Benzyl radical
|
2296 |
# --------------
|
2297 |
|
2298 |
# da Silva & Bozzelli 2012 - P=1atm
|
2299 |
T17f: A1CH2-C7H7 + O -> A1-C6H6 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
|
2300 |
T18f: A1CH2-C7H7 + O -> A1CHO-C7H6O + H { A = 2.75E+13 n = 0.07 E = 3.06 }
|
2301 |
|
2302 |
# Murakami et al. 2007 - HPL
|
2303 |
# Canneaux et al. 2008 - Benzylperoxy isomerization
|
2304 |
# Benzylperoxy in Steady State
|
2305 |
T19f: A1CH2-C7H7 + O2 -> A1CHO-C7H6O + OH { A = 3.76E+15 n = -1.55 E = 47.37 }
|
2306 |
|
2307 |
# da Silva & Bozzelli 2008
|
2308 |
T21f: A1CH2-C7H7 + HO2 -> A1CH2O-C7H7O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
|
2309 |
|
2310 |
# From A-C3H5
|
2311 |
T22 : A1CH2-C7H7 + C3H3 -> A2-C10H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
|
2312 |
|
2313 |
|
2314 |
# Alcoxy Benzyl
|
2315 |
# -------------
|
2316 |
|
2317 |
# da Silva & Bozzelli 2009 - P=1atm
|
2318 |
T23f: A1CH2O-C7H7O -> A1CHO-C7H6O + H { A = 5.26E+28 n = -5.08 E = 93.09 }
|
2319 |
T24f: A1CH2O-C7H7O -> A1--C6H5 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 }
|
2320 |
T25f: A1CH2O-C7H7O -> A1-C6H6 + HCO { A = 2.37E+32 n = -6.10 E = 120.54 }
|
2321 |
|
2322 |
# Choi, Xia, Park, Lin 2000 - written as reverse
|
2323 |
T26f: A1CHO-C7H6O + H -> A1--C6H5 + CH2O { A = 7.38E+13 n = -0.10 E = 50.49 }
|
2324 |
|
2325 |
# From CH3O (x2/3)
|
2326 |
T27f: A1CH2O-C7H7O + H -> A1CHO-C7H6O + H2 { A = 1.33E+13 n = .00 E = .00 }
|
2327 |
T28f: A1CH2O-C7H7O + O -> A1CHO-C7H6O + OH { A = 6.67E+12 n = .00 E = .00 }
|
2328 |
T29f: A1CH2O-C7H7O + OH -> A1CHO-C7H6O + H2O { A = 3.33E+12 n = .00 E = .00 }
|
2329 |
T30f: A1CH2O-C7H7O + O2 -> A1CHO-C7H6O + HO2 { A = 4.11E+10 n = .00 E = 7.32 }
|
2330 |
|
2331 |
|
2332 |
# Benzaldehyde
|
2333 |
# ------------
|
2334 |
|
2335 |
# From CH3CHO
|
2336 |
# Grela & Colussi 1986 - Loss of H then loss of CO
|
2337 |
T31 : A1CHO-C7H6O -> A1--C6H5 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 }
|
2338 |
|
2339 |
# From CH3CHO
|
2340 |
T32 : A1CHO-C7H6O + H -> A1--C6H5 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
|
2341 |
T33 : A1CHO-C7H6O + O -> A1--C6H5 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
|
2342 |
T34 : A1CHO-C7H6O + OH -> A1--C6H5 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
|
2343 |
T35 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
|
2344 |
|
2345 |
|
2346 |
# Cresol
|
2347 |
# All isomers lumped into meta
|
2348 |
# ----------------------------
|
2349 |
|
2350 |
# From A1OH/A1O
|
2351 |
T36f: HOA1CH3-C7H8O -> OA1CH3-C7H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
|
2352 |
T37f: HOA1CH3-C7H8O + H -> OA1CH3-C7H7O + H2 { A = 5.48E+06 n = 2.15 E = 46.44 }
|
2353 |
T38f: HOA1CH3-C7H8O + O -> OA1CH3-C7H7O + OH { A = 1.30E+05 n = 2.50 E = 20.92 }
|
2354 |
T39f: HOA1CH3-C7H8O + OH -> OA1CH3-C7H7O + H2O { A = 5.71E+03 n = 2.62 E = -2.85 }
|
2355 |
T40f: HOA1CH3-C7H8O + CH3-> OA1CH3-C7H7O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 }
|
2356 |
|
2357 |
T41 : OA1CH3-C7H7O -> C5H4CH2 + CO + H { A = 2.90E+10 n = .00 E = 152.40 }
|
2358 |
|
2359 |
|
2360 |
# Methyl-phenyl
|
2361 |
# All isomers lumped into meta
|
2362 |
# ----------------------------
|
2363 |
|
2364 |
# From A1 (x0.65)
|
2365 |
# From symmetry should be x5/6
|
2366 |
# Seta, Nakajima & Miyoshi 2006 - Rate for OH - Same as A1 x0.65
|
2367 |
T42f: A1CH3-C7H8 -> A1CH3*-C7H7 + H { A = 8.39E+60 n =-12.48 E = 619.59 }
|
2368 |
T43f: A1CH3-C7H8 + H -> A1CH3*-C7H7 + H2 { A = 3.91E+08 n = 1.80 E = 68.42 }
|
2369 |
T44f: A1CH3-C7H8 + O -> A1CH3*-C7H7 + OH { A = 1.60E+13 n = .00 E = 61.50 }
|
2370 |
T45f: A1CH3-C7H8 + OH -> A1CH3*-C7H7 + H2O { A = 1.36E+04 n = 2.69 E = 2.59 }
|
2371 |
T46f: A1CH3-C7H8 + CH3 -> A1CH3*-C7H7 + CH4 { A = 1.79E-02 n = 4.46 E = 57.06 }
|
2372 |
|
2373 |
# From A1-
|
2374 |
T47f: A1CH3*-C7H7 + O -> OA1CH3-C7H7O { A = 1.00E+14 n = .00 E = .00 }
|
2375 |
T48f: A1CH3*-C7H7 + OH -> OA1CH3-C7H7O + H { A = 3.00E+13 n = .00 E = .00 }
|
2376 |
T49f: A1CH3*-C7H7 + HO2 -> OA1CH3-C7H7O + OH { A = 3.00E+13 n = .00 E = .00 }
|
2377 |
|
2378 |
# da Silva, Chen & Bozzelli 2007
|
2379 |
# Assumed products for methyloxepinoxy decomposition
|
2380 |
T50f: A1CH3*-C7H7 + O2 -> OA1CH3-C7H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
|
2381 |
T51 : A1CH3*-C7H7 + O2 -> C5H4CH2 + CO2 + H { A = 2.55E+13 n = -0.44 E = -6.90 }
|
2382 |
T52 : A1CH3*-C7H7 + O2 -> P-C3H4 + C2H3 + 2CO { A = 2.55E+13 n = -0.44 E = -6.90 }
|
2383 |
|
2384 |
|
2385 |
|
2386 |
#===============================================================================#
|
2387 |
# #
|
2388 |
# Styrene Chemistry #
|
2389 |
# Adapted from C2H4 chemistry #
|
2390 |
# Additional rates from Kislov & Mebel 2005 #
|
2391 |
# #
|
2392 |
#===============================================================================#
|
2393 |
|
2394 |
|
2395 |
# Styrene
|
2396 |
# -------
|
2397 |
|
2398 |
# Greda et al. 1992
|
2399 |
ST01 : A1C2H3-C8H8 -> A1-C6H6 + H2C2 { A = 2.40E+14 n = .00 E = 326.90 }
|
2400 |
|
2401 |
# Wang & Frenklach 1997 - estimated HPL
|
2402 |
ST02f: A1--C6H5 + C2H3 -> A1C2H3-C8H8 { A = 6.00E+12 n = .00 E = .00 }
|
2403 |
|
2404 |
# Tokmakov & Lin 2004
|
2405 |
ST03f: A1--C6H5 + C2H4 -> A1C2H3-C8H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
|
2406 |
ST04f: A1C2H3-C8H8 + H -> A1-C6H6 + C2H3 { A = 5.62E+24 n = -3.00 E = 82.97 }
|
2407 |
|
2408 |
# From A1CH3
|
2409 |
ST05f: A1C2H3-C8H8 + OH -> A1OH-C6H6O + C2H3 { A = 7.83E+02 n = 2.88 E = 13.48 }
|
2410 |
|
2411 |
# From C2H4 (x0.5)
|
2412 |
ST06f: A1C2H3-C8H8 -> A1C2H2-C8H7 + H { A = 3.01E+14 n = 0.34 E = 465.49 }
|
2413 |
ST07f: A1C2H3-C8H8 + H -> A1C2H2-C8H7 + H2 { A = 6.35E+04 n = 2.75 E = 48.74 }
|
2414 |
ST08f: A1C2H3-C8H8 + OH -> A1C2H2-C8H7 + H2O { A = 1.12E+04 n = 2.75 E = 9.27 }
|
2415 |
|
2416 |
# From A1 (x1/3)
|
2417 |
ST09f: A1C2H3-C8H8 -> A1C2H3*-C8H7 + H { A = 4.30E+60 n =-12.48 E = 619.59 }
|
2418 |
ST10f: A1C2H3-C8H8 + H -> A1C2H3*-C8H7 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
|
2419 |
ST11f: A1C2H3-C8H8 + OH -> A1C2H3*-C8H7 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
|
2420 |
|
2421 |
# From C2H4 (x0.5)
|
2422 |
# Half for each carbon atoms
|
2423 |
ST12f: A1C2H3-C8H8 + O -> A1CH2-C7H7 + HCO { A = 1.95E+08 n = 1.36 E = 3.71 }
|
2424 |
ST13f: A1C2H3-C8H8 + O -> A1CHO-C7H6O + T-CH2 { A = 3.58E+04 n = 2.47 E = 3.89 }
|
2425 |
|
2426 |
|
2427 |
# Styryl radical
|
2428 |
# --------------
|
2429 |
|
2430 |
# Tolkmakov & Lin 2003
|
2431 |
ST16f: A1--C6H5 + C2H2 -> A1C2H-C8H6 + H { A = 2.66E+32 n = -5.30 E = 99.52 }
|
2432 |
ST17f: A1--C6H5 + C2H2 -> A1C2H2-C8H7 { A = 4.80E+44 n = -9.90 E = 73.75 }
|
2433 |
|
2434 |
# Kislov & Mebel 2005 - HPL
|
2435 |
ST18f: A1C2H2-C8H7 -> A1C2H3*-C8H7 { A = 5.90E+10 n = 0.55 E = 115.34 }
|
2436 |
|
2437 |
# From N-C4H5
|
2438 |
ST19f: A1C2H2-C8H7 -> A1C2H-C8H6 + H { A = 1.81E+54 n =-12.69 E = 215.02 }
|
2439 |
ST20f: A1C2H2-C8H7 + H -> A1C2H-C8H6 + H2 { A = 1.50E+13 n = .00 E = .00 }
|
2440 |
ST21f: A1C2H2-C8H7 + OH -> A1C2H-C8H6 + H2O { A = 2.50E+12 n = .00 E = .00 }
|
2441 |
ST22f: A1C2H2-C8H7 + O2 -> A1C2H-C8H6 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
|
2442 |
|
2443 |
# From C2H3 + O
|
2444 |
ST23f: A1C2H2-C8H7 + O -> A1CH2-C7H7 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
|
2445 |
|
2446 |
# From C2H3 + O2
|
2447 |
ST24 : A1C2H2-C8H7 + O2 -> A1CH2-C7H7 + CO + O { A = 3.80E+11 n = 0.19 E = 0.20 }
|
2448 |
ST25f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + HCO { A = 4.05E+17 n = -1.86 E = 4.88 }
|
2449 |
ST26 : A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 }
|
2450 |
|
2451 |
|
2452 |
# Ethynylbenzene
|
2453 |
# --------------
|
2454 |
|
2455 |
# Goulay & Leone 2006
|
2456 |
# Woon, Park & Jin-Young 2009
|
2457 |
ST27f: A1-C6H6 + C2H -> A1C2H-C8H6 + H { A = 2.00E+14 n = .00 E = .00 }
|
2458 |
|
2459 |
# From A1 (x1/3)
|
2460 |
ST28f: A1C2H-C8H6 -> A1C2H*-C8H5 + H { A = 4.30E+60 n =-12.48 E = 619.59 }
|
2461 |
ST29f: A1C2H-C8H6 + H -> A1C2H*-C8H5 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
|
2462 |
ST30f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
|
2463 |
|
2464 |
# From C2H2
|
2465 |
ST31f: A1C2H-C8H6 + O -> A1--C6H5 + HCCO { A = 3.70E+09 n = 1.28 E = 10.34 }
|
2466 |
|
2467 |
ST32f: A1C2H-C8H6 + OH -> A1--C6H5 + CH2CO { A = 2.10E+01 n = 3.22 E = -1.76 }
|
2468 |
ST33f: A1C2H-C8H6 + OH -> A1CH2-C7H7 + CO { A = 6.40E+08 n = 0.73 E = 10.79 }
|
2469 |
|
2470 |
|
2471 |
|
2472 |
#==========================================================================#
|
2473 |
# #
|
2474 |
# Ethyl-Benzene chemistry #
|
2475 |
# #
|
2476 |
# Adapted from C3H8 and Toluene/Benzene chemistry #
|
2477 |
# #
|
2478 |
#==========================================================================#
|
2479 |
|
2480 |
|
2481 |
# Ethylbenzene
|
2482 |
# ------------
|
2483 |
|
2484 |
# Estimated from C3H7+H - HPL
|
2485 |
EB01f: A1C2H4-C8H9 + H -> A1C2H5-C8H10 { A = 3.61E+13 n = .00 E = .00 }
|
2486 |
|
2487 |
# Estimated from C2H5+CH3 - HPL
|
2488 |
EB02f: A1CH2-C7H7 + CH3 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 }
|
2489 |
EB03f: A1--C6H5 + C2H5 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 }
|
2490 |
|
2491 |
# From A1CH3
|
2492 |
EB04f: A1C2H5-C8H10 + H -> A1-C6H6 + C2H5 { A = 2.31E+06 n = 2.17 E = 17.42 }
|
2493 |
EB05f: A1C2H5-C8H10 + OH -> A1OH-C6H6O + C2H5 { A = 7.83E+02 n = 2.88 E = 13.48 }
|
2494 |
|
2495 |
# From C3H8 (x0.5)
|
2496 |
EB06f: A1C2H5-C8H10 + H -> A1C2H4-C8H9 + H2 { A = 4.68E+07 n = 1.97 E = 34.31 }
|
2497 |
EB07f: A1C2H5-C8H10 + O -> A1C2H4-C8H9 + OH { A = 9.95E+04 n = 2.68 E = 15.55 }
|
2498 |
EB08f: A1C2H5-C8H10 + OH -> A1C2H4-C8H9 + H2O { A = 2.67E+03 n = 2.94 E = -1.75 }
|
2499 |
EB09f: A1C2H5-C8H10 + CH3 -> A1C2H4-C8H9 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
|
2500 |
EB10f: A1C2H5-C8H10 + HO2 -> A1C2H4-C8H9 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 }
|
2501 |
|
2502 |
|
2503 |
# N-Ethylbenzene radical
|
2504 |
# ----------------------
|
2505 |
|
2506 |
# Tokmakov & Lin 2004
|
2507 |
# HPL for both decompositions
|
2508 |
EB11f: A1C2H4-C8H9 -> A1--C6H5 + C2H4 { A = 1.72E+11 n = 0.78 E = 161.94 }
|
2509 |
EB12f: A1C2H4-C8H9 -> A1C2H3-C8H8 + H { A = 3.79E+06 n = 1.99 E = 134.33 }
|
2510 |
|
2511 |
# From N-C3H7
|
2512 |
EB13f: A1C2H4-C8H9 + O -> A1CH2-C7H7 + CH2O { A = 9.60E+13 n = .00 E = .00 }
|
2513 |
|
2514 |
# From N-C3H7
|
2515 |
EB14f: A1C2H4-C8H9 + H -> A1C2H3-C8H8 + H2 { A = 1.80E+12 n = .00 E = .00 }
|
2516 |
EB15f: A1C2H4-C8H9 + OH -> A1C2H3-C8H8 + H2O { A = 2.41E+13 n = .00 E = .00 }
|
2517 |
EB16f: A1C2H4-C8H9 + CH3 -> A1C2H3-C8H8 + CH4 { A = 3.31E+12 n = .00 E = -3.22 }
|
2518 |
|
2519 |
# Altarawneh, Dlugogorski, Kennedy, Mackie 2013
|
2520 |
EB17f: A1C2H4-C8H9 + O2 -> A1C2H3-C8H8 + HO2 { A = 3.08E+13 n = .00 E = 75.66 }
|
2521 |
|
2522 |
# From NC7
|
2523 |
EB18 : A1C2H4-C8H9 + HO2 -> A1CH2-C7H7 + CH2O + OH{ A = 7.00E+12 n = .00 E = -4.18 }
|
2524 |
|
2525 |
|
2526 |
#=========================================================================#
|
2527 |
# #
|
2528 |
# Xylene Oxidation Chemistry #
|
2529 |
# Adapted from Toluene Chemistry #
|
2530 |
# #
|
2531 |
#=========================================================================#
|
2532 |
|
2533 |
|
2534 |
# Xylene
|
2535 |
# ------
|
2536 |
|
2537 |
# From A1CH3 (x2)
|
2538 |
XY01f: A1CH3CH3-C8H10 -> A1CH3CH2-C8H9 + H { A = 2.12E+13 n = 0.68 E = 373.24 }
|
2539 |
XY02f: A1CH3CH3-C8H10 -> A1CH3*-C7H7 + CH3 { A = 8.70E+22 n = -1.73 E = 436.01 }
|
2540 |
|
2541 |
# From A1CH3+R (x2)
|
2542 |
XY03f: A1CH3CH3-C8H10 + H -> A1CH3CH2-C8H9 + H2 { A = 1.29E+01 n = 3.98 E = 14.16 }
|
2543 |
XY04f: A1CH3CH3-C8H10 + O -> A1CH3CH2-C8H9 + OH { A = 1.90E+05 n = 2.68 E = 15.55 }
|
2544 |
XY05f: A1CH3CH3-C8H10 + OH -> A1CH3CH2-C8H9 + H2O { A = 3.54E+05 n = 2.39 E = -2.52 }
|
2545 |
XY06f: A1CH3CH3-C8H10 + O2 -> A1CH3CH2-C8H9 + HO2 { A = 4.36E+07 n = 2.50 E = 192.65 }
|
2546 |
XY07f: A1CH3CH3-C8H10 + HO2 -> A1CH3CH2-C8H9 + H2O2 { A = 1.87E+05 n = 2.50 E = 61.44 }
|
2547 |
XY08f: A1CH3CH3-C8H10 + CH3 -> A1CH3CH2-C8H9 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 }
|
2548 |
|
2549 |
# From A1CH3+X (x2)
|
2550 |
XY09f: A1CH3CH3-C8H10 + H -> A1CH3-C7H8 + CH3 { A = 4.62E+06 n = 2.17 E = 17.42 }
|
2551 |
XY10f: A1CH3CH3-C8H10 + OH -> HOA1CH3-C7H8O + CH3 { A = 1.57E+03 n = 2.88 E = 13.48 }
|
2552 |
|
2553 |
# !!!! CAREFUL !!!!
|
2554 |
# Path from Bounaceur et al. 2005
|
2555 |
# Rate from A1+O (x2/3)
|
2556 |
XY11 : A1CH3CH3-C8H10 + O -> A1CH3-C7H8 + CO + 2H { A = 1.82E+08 n = 1.55 E = 12.93 }
|
2557 |
|
2558 |
|
2559 |
# Xylyl radical
|
2560 |
# -------------
|
2561 |
|
2562 |
# Path from Bournaceur et al. 2005
|
2563 |
# Rate from A1CH2
|
2564 |
XY12 : A1CH3CH2-C8H9 -> A1-C6H6 + H + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
|
2565 |
|
2566 |
XY13f: A1CH3CH2-C8H9 + H -> A1CH3*-C7H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
|
2567 |
|
2568 |
# From A1CH2+O
|
2569 |
XY14f: A1CH3CH2-C8H9 + O -> A1CH3CHO-C8H8O + H { A = 2.75E+13 n = 0.07 E = 3.06 }
|
2570 |
XY15f: A1CH3CH2-C8H9 + O -> A1CH3-C7H8 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
|
2571 |
|
2572 |
# From A1CH2+O2
|
2573 |
# Addition from Murakami et al. 2009
|
2574 |
# Peroxy isomerization from Canneaux et al. 2008
|
2575 |
XY16f: A1CH3CH2-C8H9 + O2 -> A1CH3CHO-C8H8O + OH { A = 1.38E+02 n = 2.42 E = 31.13 }
|
2576 |
|
2577 |
# From A1CH2+HO2
|
2578 |
# Assumed unique decomposition into A1CHO+H
|
2579 |
XY19 : A1CH3CH2-C8H9 + HO2 -> A1CH3CHO-C8H8O + H + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
|
2580 |
|
2581 |
# From A-C3H5 + C3H3
|
2582 |
XY20 : A1CH3CH2-C8H9 + C3H3 -> A2CH3-C11H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
|
2583 |
|
2584 |
|
2585 |
# Tolualdehyde
|
2586 |
# ------------
|
2587 |
|
2588 |
# From A1CH3 & CH3CHO decomposition
|
2589 |
XY21f: A1CH3CHO-C8H8O -> A1CHOCH2-C8H7O + H { A = 1.56E+13 n = 0.68 E = 373.24 }
|
2590 |
XY22 : A1CH3CHO-C8H8O -> A1--C6H5 + CO + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 }
|
2591 |
XY23 : A1CH3CHO-C8H8O -> A1CH3*-C7H7 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 }
|
2592 |
|
2593 |
# From A1CH3+R
|
2594 |
XY24f: A1CH3CHO-C8H8O + H -> A1CHOCH2-C8H7O + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
|
2595 |
XY25f: A1CH3CHO-C8H8O + O -> A1CHOCH2-C8H7O + OH { A = 9.50E+04 n = 2.68 E = 15.55 }
|
2596 |
XY26f: A1CH3CHO-C8H8O + OH -> A1CHOCH2-C8H7O + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
|
2597 |
XY27f: A1CH3CHO-C8H8O + CH3 -> A1CHOCH2-C8H7O + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
|
2598 |
|
2599 |
# From CH3CHO+R
|
2600 |
XY28 : A1CH3CHO-C8H8O + H -> A1CH3*-C7H7 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
|
2601 |
XY29 : A1CH3CHO-C8H8O + O -> A1CH3*-C7H7 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
|
2602 |
XY30 : A1CH3CHO-C8H8O + OH -> A1CH3*-C7H7 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
|
2603 |
XY31 : A1CH3CHO-C8H8O + CH3 -> A1CH3*-C7H7 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
|
2604 |
|
2605 |
|
2606 |
# Tolualdehyde radical
|
2607 |
# --------------------
|
2608 |
|
2609 |
# From A1CH2+O
|
2610 |
XY32f: A1CHOCH2-C8H7O + O -> A1CHOCHO-C8H6O2 + H { A = 2.75E+13 n = 0.07 E = 3.06 }
|
2611 |
XY33f: A1CHOCH2-C8H7O + O -> A1CHO-C7H6O + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
|
2612 |
|
2613 |
# From A1CH2+HO2
|
2614 |
# Assumed unique decomposition into A1CHO+H
|
2615 |
XY33 : A1CHOCH2-C8H7O + HO2 -> A1CHOCHO-C8H6O2 + H + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
|
2616 |
|
2617 |
|
2618 |
# Phthalaldehyde
|
2619 |
# --------------
|
2620 |
|
2621 |
# From CH3CHO decomposition (x2)
|
2622 |
XY34 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H { A = 5.44E+22 n = -1.74 E = 361.33 }
|
2623 |
|
2624 |
# From CH3CHO+R (x2)
|
2625 |
XY35 : A1CHOCHO-C8H6O2 + H -> A1CHO-C7H6O + CO + H { A = 2.62E+05 n = 2.58 E = 5.10 }
|
2626 |
XY36 : A1CHOCHO-C8H6O2 + O -> A1CHO-C7H6O + CO + O { A = 3.90E+13 n = .00 E = 14.81 }
|
2627 |
XY37 : A1CHOCHO-C8H6O2 + OH -> A1CHO-C7H6O + CO + OH { A = 1.94E+06 n = 2.11 E = -7.06 }
|
2628 |
XY38 : A1CHOCHO-C8H6O2 + CH3 -> A1CHO-C7H6O + CO + CH3 { A = 3.10E+00 n = 3.70 E = 19.10 }
|
2629 |
|
2630 |
|
2631 |
|
2632 |
#==========================================================================#
|
2633 |
# #
|
2634 |
# Indene chemistry #
|
2635 |
# Adapted from Cyclopentadiene #
|
2636 |
# #
|
2637 |
#==========================================================================#
|
2638 |
|
2639 |
|
2640 |
# Indene
|
2641 |
# ------
|
2642 |
|
2643 |
# Kislov & Mebel 2007
|
2644 |
# Rate estimated
|
2645 |
I00f: A1--C6H5 + C3H3 -> C9H8 { A = 1.00E+13 n = .00 E = .00 }
|
2646 |
|
2647 |
# Kislov & Mebel 2007
|
2648 |
I01f: A1CH2-C7H7 + C2H2 -> C9H8 + H { A = 3.16E+04 n = 2.48 E = 46.28 }
|
2649 |
|
2650 |
I02f: C9H8 -> C9H7 + H { A = 3.24E+49 n =-10.01 E = 423.40 }
|
2651 |
I03f: C9H8 + H -> C9H7 + H2 { A = 8.59E+07 n = 1.85 E = 13.97 }
|
2652 |
|
2653 |
I05f: C9H8 + O -> C9H7 + OH { A = 4.77E+04 n = 2.71 E = 4.63 }
|
2654 |
I06f: C9H8 + OH -> C9H7 + H2O { A = 3.08E+06 n = 2.00 E = .00 }
|
2655 |
I07f: C9H8 + O2 -> C9H7 + HO2 { A = 1.00E+14 n = .00 E = 155.44 }
|
2656 |
I08f: C9H8 + HO2 -> C9H7 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 }
|
2657 |
I09f: C9H8 + CH3 -> C9H7 + CH4 { A = 1.80E-01 n = 4.00 E = .00 }
|
2658 |
|
2659 |
# From C2H4 + O
|
2660 |
#I10 : C9H8 + O -> O-C6H4 + C2H3 + CO + H { A = 1.02E+08 n = 1.66 E = 2.75 }
|
2661 |
|
2662 |
|
2663 |
# Indenyl radical
|
2664 |
# 2/5 of the rate for C5H5
|
2665 |
# ------------------------
|
2666 |
|
2667 |
I12 : C9H7 + C5H5 -> A3-C14H10 + 2H { A = 2.56E+29 n = -4.03 E = 147.30 }
|
2668 |
I13 : C9H7 + CH3 -> A2-C10H8 + 2H { A = 1.96E+31 n = -4.85 E = 103.65 }
|
2669 |
|
2670 |
# TEST - GB
|
2671 |
#I14 : C9H7 -> C5H5 + C4H2 { A = 1.00E+10 n= .00 E = 250.00 }
|
2672 |
|
2673 |
I15 : C9H7 + O -> A1C2H2-C8H7 + CO { A = 5.08E+13 n = 0.26 E = 16.50 }
|
2674 |
I16 : C9H7 + OH -> A1C2H3-C8H8 + CO { A = 3.41E+13 n = 0.25 E = 18.20 }
|
2675 |
I17 : C9H7 + OH -> C9H6O + 2H { A = 4.44E+04 n = 1.90 E = 138.60 }
|
2676 |
I18 : C9H7 + O2 -> C9H6O + OH { A = 3.64E+15 n = -2.21 E = 10.20 }
|
2677 |
I19 : C9H7 + O2 -> C9H6O + O + H { A = 1.75E+03 n = 2.40 E = 211.50 }
|
2678 |
I20 : C9H7 + HO2 -> C9H6O + OH + H { A = 2.74E+13 n = 0.25 E = 21.30 }
|
2679 |
|
2680 |
# From A-C3H5 + C3H3
|
2681 |
I21 : C9H7 + C3H3 -> A2R5-C12H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
|
2682 |
|
2683 |
|
2684 |
# Indenone
|
2685 |
# --------
|
2686 |
|
2687 |
I22 : C9H6O -> O-C6H4 + C2H2 + CO { A = 6.20E+41 n = -7.87 E = 413.00 }
|
2688 |
|
2689 |
I23 : C9H6O + H -> A1C2H2-C8H7 + CO { A = 1.37E+09 n = 1.46 E = 5.67 }
|
2690 |
I24 : C9H6O + O -> O-C6H4 + CH2CO + CO { A = 1.02E+08 n = 1.66 E = 2.75 }
|
2691 |
|
2692 |
|
2693 |
|
2694 |
#==========================================================================#
|
2695 |
# #
|
2696 |
# Napthalene Oxidation Chemistry #
|
2697 |
# Adapted from Benzene #
|
2698 |
# #
|
2699 |
#==========================================================================#
|
2700 |
|
2701 |
# Naphthalene
|
2702 |
# 5/3 of the rate for A1
|
2703 |
# ----------------------
|
2704 |
|
2705 |
NP01f: A2-C10H8 -> A2--C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
|
2706 |
NP02f: A2-C10H8 + H -> A2--C10H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
|
2707 |
NP03f: A2-C10H8 + OH -> A2--C10H7 + H2O { A = 3.90E+04 n = 2.68 E = 3.07 }
|
2708 |
|
2709 |
NP04f: A2-C10H8 -> A2*-C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
|
2710 |
NP05f: A2-C10H8 + H -> A2*-C10H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
|
2711 |
NP06f: A2-C10H8 + OH -> A2*-C10H7 + H2O { A = 3.90E+04 n = 2.68 E = 3.07 }
|
2712 |
|
2713 |
NP07f: A2-C10H8 + O -> A2O-C10H7O + H { A = 3.32E+07 n = 1.80 E = 16.63 }
|
2714 |
NP08f: A2-C10H8 + O -> A2OH-C10H8O { A = 2.55E+10 n = 0.92 E = 13.79 }
|
2715 |
NP09f: A2-C10H8 + O -> C9H8 + CO { A = 2.55E+17 n = -0.89 E = 64.89 }
|
2716 |
|
2717 |
NP10f: A2-C10H8 + OH -> A2OH-C10H8O + H { A = 2.20E+02 n = 3.25 E = 23.39 }
|
2718 |
|
2719 |
|
2720 |
# Naphthyl radical
|
2721 |
# Full rate for A1-
|
2722 |
# -----------------
|
2723 |
|
2724 |
# Park, Nguyen, Xu, Lin 2009
|
2725 |
NP11f: A2--C10H7 -> A2*-C10H7 { A = 1.51E+07 n = .00 E = 184.85 }
|
2726 |
|
2727 |
NP12f: A2--C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
|
2728 |
NP13f: A2*-C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
|
2729 |
|
2730 |
NP14 : A2--C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 }
|
2731 |
NP15 : A2*-C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 }
|
2732 |
|
2733 |
NP16f: A2--C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 }
|
2734 |
NP17f: A2*-C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 }
|
2735 |
|
2736 |
NP18f: A2--C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 }
|
2737 |
NP19f: A2*-C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 }
|
2738 |
|
2739 |
|
2740 |
# Naphthol
|
2741 |
# Full rate for A1OH
|
2742 |
# ------------------
|
2743 |
|
2744 |
NP20f: A2OH-C10H8O -> C9H8 + CO { A = 8.62E+15 n = -0.61 E = 310.11 }
|
2745 |
NP21f: A2OH-C10H8O -> A2O-C10H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
|
2746 |
|
2747 |
NP22f: A2OH-C10H8O + H -> A2O-C10H7O + H2 { A = 6.83E+01 n = 3.40 E = 30.26 }
|
2748 |
NP23f: A2OH-C10H8O + OH -> A2O-C10H7O + H2O { A = 1.73E+01 n = 3.40 E = -4.78 }
|
2749 |
NP24f: A2OH-C10H8O + CH3 -> A2O-C10H7O + CH4 { A = 3.70E-04 n = 4.70 E = 20.20 }
|
2750 |
|
2751 |
|
2752 |
# Naphthoxy radical
|
2753 |
# Full rate for A1O
|
2754 |
# -----------------
|
2755 |
|
2756 |
NP25f: A2O-C10H7O -> C9H7 + CO { A = 2.90E+10 n = .00 E = 152.40 }
|
2757 |
NP26 : A2O-C10H7O + O -> C9H6O + CO + H { A = 1.68E+14 n = .00 E = .00 }
|
2758 |
NP27 : A2O-C10H7O + O2 -> C9H6O + CO + OH { A = 6.51E+07 n = 1.30 E = 73.92 }
|
2759 |
|
2760 |
|
2761 |
|
2762 |
#=========================================================================#
|
2763 |
# #
|
2764 |
# alpha-MethylNaphthalene chemistry #
|
2765 |
# Adapted from Toluene chemistry #
|
2766 |
# #
|
2767 |
#=========================================================================#
|
2768 |
|
2769 |
|
2770 |
# MethylNaphthalene
|
2771 |
# -----------------
|
2772 |
|
2773 |
MN01f: A2CH3-C11H10 + H -> A2-C10H8 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 }
|
2774 |
MN02f: A2CH3-C11H10 + OH -> A2OH-C10H8O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 }
|
2775 |
|
2776 |
# Collision Limit at 298K
|
2777 |
MN03f: A2CH3-C11H10 -> A2CH2-C11H9 + H { A = 1.25E+18 n = -0.60 E = 396.59 }
|
2778 |
MN04f: A2CH3-C11H10 -> A2--C10H7 + CH3 { A = 3.20E+34 n = -5.02 E = 478.03 }
|
2779 |
|
2780 |
MN05f: A2CH2-C11H9 + H -> A2--C10H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
|
2781 |
MN06f: A2CH2-C11H9 -> C9H7 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
|
2782 |
|
2783 |
MN07f: A2CH3-C11H10 + H -> A2CH2-C11H9 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
|
2784 |
MN08f: A2CH3-C11H10 + O -> A2CH2-C11H9 + OH { A = 1.18E+00 n = 4.09 E = 10.65 }
|
2785 |
MN09f: A2CH3-C11H10 + OH -> A2CH2-C11H9 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
|
2786 |
MN10f: A2CH3-C11H10 + O2 -> A2CH2-C11H9 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 }
|
2787 |
MN11f: A2CH3-C11H10 + CH3 -> A2CH2-C11H9 + CH4 { A = 1.73E+01 n = 3.44 E = 43.47 }
|
2788 |
MN12f: A2CH3-C11H10 + HO2 -> A2CH2-C11H9 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 }
|
2789 |
|
2790 |
MN13 : A2CH3-C11H10 + O -> A2-C10H8 + CO + 2 H { A = 1.10E+13 n = .00 E = 18.96 }
|
2791 |
MN14 : A2CH3-C11H10 + O -> C9H7 + CH3 + CO { A = 1.47E+13 n = .00 E = 18.96 }
|
2792 |
|
2793 |
|
2794 |
# Methylene-Naphthyl
|
2795 |
# ------------------
|
2796 |
|
2797 |
MN15f: A2CH2-C11H9 + O -> A2-C10H8 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
|
2798 |
MN16f: A2CH2-C11H9 + O -> A2CHO-C11H8O + H { A = 2.75E+13 n = 0.07 E = 3.06 }
|
2799 |
MN17f: A2CH2-C11H9 + O2 -> A2CHO-C11H8O + OH { A = 3.76E+15 n = -1.55 E = 47.37 }
|
2800 |
MN18f: A2CH2-C11H9 + HO2 -> A2CH2O-C11H9O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
|
2801 |
|
2802 |
MN19 : A2CH2-C11H9 + C3H3 -> A3-C14H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
|
2803 |
|
2804 |
|
2805 |
# Methoxy-Naphthyl
|
2806 |
# ----------------
|
2807 |
|
2808 |
MN20f: A2CH2O-C11H9O -> A2CHO-C11H8O + H { A = 5.26E+28 n = -5.08 E = 93.09 }
|
2809 |
MN21f: A2CH2O-C11H9O -> A2--C10H7 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 }
|
2810 |
|
2811 |
MN22f: A2CH2O-C11H9O + H -> A2CHO-C11H8O + H2 { A = 1.33E+13 n = .00 E = .00 }
|
2812 |
MN23f: A2CH2O-C11H9O + O -> A2CHO-C11H8O + OH { A = 6.67E+12 n = .00 E = .00 }
|
2813 |
MN24f: A2CH2O-C11H9O + OH -> A2CHO-C11H8O + H2O { A = 3.33E+12 n = .00 E = .00 }
|
2814 |
MN25f: A2CH2O-C11H9O + O2 -> A2CHO-C11H8O + HO2 { A = 4.11E+10 n = .00 E = 7.32 }
|
2815 |
|
2816 |
|
2817 |
# Naphthaldehyde
|
2818 |
# --------------
|
2819 |
|
2820 |
MN26 : A2CHO-C11H8O -> A2--C10H7 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 }
|
2821 |
|
2822 |
MN27 : A2CHO-C11H8O + H -> A2--C10H7 + CO +H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
|
2823 |
MN28 : A2CHO-C11H8O + O -> A2--C10H7 + CO +OH { A = 1.95E+13 n = .00 E = 14.81 }
|
2824 |
MN29 : A2CHO-C11H8O + OH -> A2--C10H7 + CO +H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
|
2825 |
MN30 : A2CHO-C11H8O + CH3-> A2--C10H7 + CO +CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
|
2826 |
|
2827 |
|
2828 |
|
2829 |
#==========================================================================#
|
2830 |
# #
|
2831 |
# PAH chemistry #
|
2832 |
# HACA Based Mechanism #
|
2833 |
# #
|
2834 |
#==========================================================================#
|
2835 |
|
2836 |
# Fulvene
|
2837 |
# -------
|
2838 |
|
2839 |
# Jasper & Hansen 2013 - 1atm
|
2840 |
P01f: C5H4CH2 + H -> A1-C6H6 + H { A = 1.14E+32 n = -4.88 E = 79.05 }
|
2841 |
|
2842 |
# Senosiain & Miller 2007 (JPCA)
|
2843 |
P02f: N-C4H5 + C2H2 -> C5H4CH2 + H { A = 4.62E+15 n = -0.89 E = 38.25 }
|
2844 |
P03f: I-C4H5 + C2H2 -> C5H4CH2 + H { A = 6.80E+24 n = -3.45 E = 85.09 }
|
2845 |
|
2846 |
# Miller & Klippenstein 2003
|
2847 |
P04f: C5H4CH2 -> A1-C6H6 { A = 1.45E+45 n = -8.90 E = 405.86 }
|
2848 |
P05f: C5H4CH2 -> A1--C6H5 + H { A = 2.24E+68 n =-14.65 E = 596.54 }
|
2849 |
|
2850 |
|
2851 |
# Benzene
|
2852 |
# -------
|
2853 |
|
2854 |
# Wang & Frenklach 1997
|
2855 |
P06f: N-C4H3 + C2H2 -> A1--C6H5 { A = 9.60E+70 n =-17.77 E = 130.96 }
|
2856 |
|
2857 |
# Senosiain & Miller 2007 (JPCA)
|
2858 |
P07f: N-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.38E+16 n = -1.00 E = 37.24 }
|
2859 |
P08f: I-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.67E+23 n = -3.30 E = 104.43 }
|
2860 |
|
2861 |
# Miller, Klippenstein, Georgievskii, Harding, Allen, Simmonett 2010
|
2862 |
P09 : A-C3H5 + C3H3 -> C5H4CH2 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
|
2863 |
|
2864 |
# Georgievskii, Miller, & Klippenstein 2007
|
2865 |
# -> Total rate at 1bar
|
2866 |
# Miller & Klippenstein 2003
|
2867 |
# -> Branching ratios
|
2868 |
# -> 2-ethynyl-1,3-butadiene lumped into Fulvene
|
2869 |
# Fitted rates valid for 800K-2000K - P=1bar
|
2870 |
P10f: C3H3 + C3H3 -> C5H4CH2 { A = 8.25E+46 n =-10.10 E = 70.96 }
|
2871 |
P11f: C3H3 + C3H3 -> A1-C6H6 { A = 1.07E+45 n = -9.57 E = 71.19 }
|
2872 |
P12f: C3H3 + C3H3 -> A1--C6H5 + H { A = 5.77E+37 n = -7.00 E = 131.82 }
|
2873 |
|
2874 |
# Tokmakov & Lin 2004
|
2875 |
P13f: A1--C6H5 + C2H4 -> A1-C6H6 + C2H3 { A = 9.45E-03 n = 4.47 E = 18.71 }
|
2876 |
|
2877 |
|
2878 |
# Naphthalene
|
2879 |
# -----------
|
2880 |
|
2881 |
# From A1 (x1/3)
|
2882 |
P14f: A1C2H-C8H6 + C2H -> A2--C10H7 { A = 6.67E+13 n = .00 E = .00 }
|
2883 |
P15f: A1C2H3-C8H8 + C2H -> A2-C10H8 + H { A = 6.67E+13 n = .00 E = .00 }
|
2884 |
|
2885 |
# Kislov & Mebel 2005
|
2886 |
P16f: A1C2H*-C8H5 + C2H2 -> A2--C10H7 { A = 1.34E+04 n = 2.50 E = 5.37 }
|
2887 |
P17f: A1C2H2-C8H7 + C2H2 -> A2-C10H8 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
|
2888 |
P18f: A1C2H3*-C8H7 + C2H2 -> A2-C10H8 + H { A = 3.02E+03 n = 2.55 E = 13.31 }
|
2889 |
|
2890 |
# From A1 (x1/3)
|
2891 |
P19f: A1C2H-C8H6 + C2H3 -> A2-C10H8 + H { A = 4.50E+16 n = -1.15 E = 61.01 }
|
2892 |
|
2893 |
# From A1-
|
2894 |
P20f: A1C2H*-C8H5 + C2H4 -> A2-C10H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
|
2895 |
|
2896 |
# Aguilera-Iparraguirre & Klopper 2007
|
2897 |
# Total entrance channel rate
|
2898 |
P21f: A1--C6H5 + C4H4 -> A2-C10H8 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
|
2899 |
|
2900 |
|
2901 |
# From A1 (x2/3)
|
2902 |
P22f: A2-C10H8 + C2H -> A2C2HA-C12H8 + H { A = 1.67E+14 n = .00 E = .00 }
|
2903 |
P23f: A2-C10H8 + C2H -> A2C2HB-C12H8 + H { A = 1.67E+14 n = .00 E = .00 }
|
2904 |
|
2905 |
# Park, Nguyen, Xu, Lin 2009
|
2906 |
P24f: A2--C10H7 + C2H2 -> A2R5-C12H8 + H { A = 2.81E+07 n = 1.77 E = 9.37 }
|
2907 |
P25f: A2*-C10H7 + C2H2 -> A2C2HB-C12H8 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
|
2908 |
|
2909 |
# From A1 (x2/3)
|
2910 |
P26f: A2-C10H8 + C2H3 -> A2C2H2A-C12H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 }
|
2911 |
P27f: A2-C10H8 + C2H3 -> A2C2H2B-C12H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 }
|
2912 |
|
2913 |
# From A1-
|
2914 |
P28f: A2--C10H7 + C2H4 -> A2C2H2A-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
|
2915 |
P29f: A2*-C10H7 + C2H4 -> A2C2H2B-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
|
2916 |
|
2917 |
|
2918 |
# From A1C2H2
|
2919 |
P30f: A2C2H2A-C12H9 -> A2C2HA-C12H8 + H { A = 1.81E+54 n =-12.69 E = 215.02 }
|
2920 |
P31f: A2C2H2A-C12H9 + H -> A2C2HA-C12H8 + H2 { A = 1.50E+13 n = .00 E = .00 }
|
2921 |
P32f: A2C2H2A-C12H9 + OH -> A2C2HA-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
|
2922 |
|
2923 |
P33f: A2C2H2B-C12H9 -> A2C2HB-C12H8 + H { A = 1.81E+54 n =-12.69 E = 215.02 }
|
2924 |
P34f: A2C2H2B-C12H9 + H -> A2C2HB-C12H8 + H2 { A = 1.50E+13 n = .00 E = .00 }
|
2925 |
P35f: A2C2H2B-C12H9 + OH -> A2C2HB-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
|
2926 |
|
2927 |
# From A1 (x1/6)
|
2928 |
P36f: A2C2HA-C12H8 -> A2C2HA*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
|
2929 |
P37f: A2C2HA-C12H8 + H -> A2C2HA*-C12H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
|
2930 |
P38f: A2C2HA-C12H8 + OH -> A2C2HA*-C12H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 }
|
2931 |
|
2932 |
P39f: A2C2HB-C12H8 -> A2C2HB*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
|
2933 |
P40f: A2C2HB-C12H8 + H -> A2C2HB*-C12H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
|
2934 |
P41f: A2C2HB-C12H8 + OH -> A2C2HB*-C12H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 }
|
2935 |
|
2936 |
|
2937 |
# Acenaphthalene
|
2938 |
# --------------
|
2939 |
|
2940 |
# Kislov & Mebel 2005
|
2941 |
P42f: A2C2H2A-C12H9 -> A2R5-C12H8 + H { A = 2.88E+11 n = 0.23 E = 71.24 }
|
2942 |
|
2943 |
# Lifshitz, Tambura & Dubnikova 2007
|
2944 |
P43f: A2C2HA-C12H8 + H -> A2R5-C12H8 + H { A = 3.52E+12 n = .00 E = 55.90 }
|
2945 |
|
2946 |
# From A1 (x2/3)
|
2947 |
P44f: A2R5-C12H8 -> A2R5--C12H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
|
2948 |
P45f: A2R5-C12H8 + H -> A2R5--C12H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
|
2949 |
P46f: A2R5-C12H8 + OH -> A2R5--C12H7 + H2O { A = 1.34E+04 n = 2.68 E = 3.07 }
|
2950 |
|
2951 |
|
2952 |
# From A1 (x2/3)
|
2953 |
P47f: A2R5-C12H8 + C2H -> A2R5C2H-C14H8 + H { A = 1.67E+14 n = .00 E = .00 }
|
2954 |
|
2955 |
# From A2*
|
2956 |
P48f: A2R5--C12H7 + C2H2 -> A2R5C2H-C14H8 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
|
2957 |
|
2958 |
# From A1 (x2/3)
|
2959 |
P49f: A2R5-C12H8 + C2H3 -> A2R5C2H2-C14H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 }
|
2960 |
|
2961 |
# From A1-
|
2962 |
P50f: A2R5--C12H7 + C2H4 -> A2R5C2H2-C14H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
|
2963 |
|
2964 |
|
2965 |
# From A1C2H2
|
2966 |
P51f: A2R5C2H2-C14H9 -> A2R5C2H-C14H8 + H { A = 2.09E+38 n = -7.74 E = 196.19 }
|
2967 |
P52f: A2R5C2H2-C14H9 + H -> A2R5C2H-C14H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 }
|
2968 |
P53f: A2R5C2H2-C14H9 + OH-> A2R5C2H-C14H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
|
2969 |
|
2970 |
# From A1 (x1/6)
|
2971 |
P54f: A2R5C2H-C14H8 -> A2R5C2H*-C14H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
|
2972 |
P55f: A2R5C2H-C14H8 + H -> A2R5C2H*-C14H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
|
2973 |
P56f: A2R5C2H-C14H8 + OH-> A2R5C2H*-C14H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 }
|
2974 |
|
2975 |
|
2976 |
# Biphenyl
|
2977 |
# --------
|
2978 |
|
2979 |
# Park, Burova,, Rodgers & Lin 1999
|
2980 |
# Fitted exp rate
|
2981 |
P57f: A1-C6H6 + A1--C6H5 -> P2-C12H10 + H { A = 9.55E+11 n = .00 E = 9.07 }
|
2982 |
|
2983 |
# Tranter, Klippenstein, Harding, Giri, Yang, Keifer 2010
|
2984 |
P58f: A1--C6H5 + A1--C6H5 -> P2-C12H10 { A = 7.34E+20 n = -2.34 E = 17.26 }
|
2985 |
P59f: A1--C6H5 + A1--C6H5 -> P2--C12H9 + H { A = 2.44E+13 n = 0.89 E = 180.66 }
|
2986 |
|
2987 |
# From A1 (x2/3)
|
2988 |
P60f: P2-C12H10 -> P2--C12H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
|
2989 |
P61f: P2-C12H10 + H -> P2--C12H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
|
2990 |
P62f: P2-C12H10 + OH -> P2--C12H9 + H2O { A = 1.34E+04 n = 2.68 E = 3.07 }
|
2991 |
|
2992 |
|
2993 |
# Phenanthrene
|
2994 |
# ------------
|
2995 |
|
2996 |
# From A1C2H3*
|
2997 |
P63f: P2--C12H9 + C2H2 -> A3-C14H10 + H { A = 3.02E+03 n = 2.55 E = 13.31 }
|
2998 |
|
2999 |
# From P2 (x1/3)
|
3000 |
P64f: A1C2H-C8H6 + A1--C6H5 -> A3-C14H10 + H { A = 3.18E+11 n = .00 E = 9.07 }
|
3001 |
# From P2 & P2-
|
3002 |
P65f: A1C2H*-C8H5 + A1-C6H6 -> A3-C14H10 + H { A = 9.55E+11 n = .00 E = 9.07 }
|
3003 |
P66f: A1C2H*-C8H5 + A1--C6H5 -> A3-C14H10 { A = 1.39E+13 n = .00 E = 0.47 }
|
3004 |
|
3005 |
|
3006 |
# From A1 (x1/6)
|
3007 |
P67f: A2C2HA-C12H8 + C2H -> A3--C14H9 { A = 3.33E+13 n = .00 E = .00 }
|
3008 |
P68f: A2C2HB-C12H8 + C2H -> A3--C14H9 { A = 3.33E+13 n = .00 E = .00 }
|
3009 |
|
3010 |
# From A1C2H*
|
3011 |
P69f: A2C2HA*-C12H7 + C2H2 -> A3*-C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
|
3012 |
P70f: A2C2HB*-C12H7 + C2H2 -> A3*-C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
|
3013 |
|
3014 |
# From A1C2H2
|
3015 |
P71f: A2C2H2A-C12H9 + C2H2 -> A3-C14H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
|
3016 |
P72f: A2C2H2B-C12H9 + C2H2 -> A3-C14H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
|
3017 |
|
3018 |
# From A1 (x1/6)
|
3019 |
P73f: A2C2HA-C12H8 + C2H3 -> A3-C14H10 + H { A = 2.25E+16 n = -1.15 E = 61.01 }
|
3020 |
P74f: A2C2HB-C12H8 + C2H3 -> A3-C14H10 + H { A = 2.25E+16 n = -1.15 E = 61.01 }
|
3021 |
|
3022 |
# From A1-
|
3023 |
P75f: A2C2HA*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
|
3024 |
P76f: A2C2HB*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
|
3025 |
|
3026 |
# From A1-
|
3027 |
P77f: A2--C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
|
3028 |
P78f: A2*-C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
|
3029 |
|
3030 |
|
3031 |
# From A1 (x1/3)
|
3032 |
P79f: A3-C14H10 -> A3*-C14H9 + H { A = 4.30E+60 n =-12.48 E = 619.55 }
|
3033 |
P80f: A3-C14H10 + H -> A3*-C14H9 + H2 { A = 2.00E+08 n = 1.80 E = 68.42 }
|
3034 |
P81f: A3-C14H10 + OH -> A3*-C14H9 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
|
3035 |
|
3036 |
# From A1 (x2/3)
|
3037 |
P82f: A3-C14H10 -> A3--C14H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
|
3038 |
P83f: A3-C14H10 + H -> A3--C14H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
|
3039 |
P84f: A3-C14H10 + OH -> A3--C14H9 + H2O { A = 1.56E+04 n = 2.68 E = 3.07 }
|
3040 |
|
3041 |
# Frenklach 2005
|
3042 |
P85f: A3*-C14H9 -> A2R5--C12H7 + C2H2 { A = 1.30E+11 n = 1.08 E = 294.55 }
|
3043 |
|
3044 |
|
3045 |
# Acephenanthrylene
|
3046 |
# -----------------
|
3047 |
|
3048 |
# From A1C2H*
|
3049 |
P86f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
|
3050 |
|
3051 |
# From A1C2H2
|
3052 |
P87f: A2R5C2H2-C14H9 + C2H2 -> A3R5-C16H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
|
3053 |
|
3054 |
# From A2-
|
3055 |
P88f: A3--C14H9 + C2H2 -> A3R5-C16H10 + H { A = 2.81E+07 n = 1.77 E = 9.37 }
|
3056 |
|
3057 |
# From A1-
|
3058 |
P89f: A2R5--C12H7 + C4H4 -> A3R5-C16H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
|
3059 |
|
3060 |
|
3061 |
# From A1 (x1/3)
|
3062 |
P90f: A3R5-C16H10 -> A3R5--C16H9 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
|
3063 |
P91f: A3R5-C16H10 + H -> A3R5--C16H9 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
|
3064 |
P92f: A3R5-C16H10 + OH -> A3R5--C16H9 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
|
3065 |
|
3066 |
|
3067 |
# Pyrene
|
3068 |
# ------
|
3069 |
|
3070 |
# From A2*
|
3071 |
P93f: A3*-C14H9 + C2H2 -> A4-C16H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
|
3072 |
|
3073 |
# From A1 (x4/3)
|
3074 |
P94f: A4-C16H10 -> A4--C16H9 + H { A = 1.72E+60 n =-12.48 E = 619.55 }
|
3075 |
P95f: A4-C16H10 + H -> A4--C16H9 + H2 { A = 8.03E+08 n = 1.80 E = 68.42 }
|
3076 |
P96f: A4-C16H10 + OH -> A4--C16H9 + H2O { A = 3.12E+04 n = 2.68 E = 3.07 }
|
3077 |
|
3078 |
|
3079 |
# Cyclopenta[cd]pyrene
|
3080 |
# --------------------
|
3081 |
|
3082 |
# From A2-/A2*
|
3083 |
P97f: A4--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 2.81E+07 n = 1.77 E = 9.37 }
|
3084 |
P98f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
|
3085 |
|
3086 |
|
3087 |
# Fluoranthene
|
3088 |
# ------------
|
3089 |
|
3090 |
# From A1+A1- (x2/3 and x1)
|
3091 |
P99 : A2-C10H8 + A1--C6H5 -> FLTN-C16H10 + H2+H { A = 6.37E+11 n = .00 E = 9.07 }
|
3092 |
P100: A2--C10H7 + A1-C6H6 -> FLTN-C16H10 + H2+H { A = 9.55E+11 n = .00 E = 9.07 }
|
3093 |
|
3094 |
# From A1-+A1-
|
3095 |
P101: A2--C10H7 + A1--C6H5 -> FLTN-C16H10 + 2H { A = 1.39E+13 n = .00 E = 0.47 }
|
3096 |
|
3097 |
|
3098 |
|
3099 |
#==========================================================================#
|
3100 |
# #
|
3101 |
# Higher PAH Oxidation Chemistry #
|
3102 |
# Adapted from Benzene #
|
3103 |
# #
|
3104 |
#==========================================================================#
|
3105 |
|
3106 |
# From A1-+O2
|
3107 |
OX01 : A3*-C14H9 + O2 -> A2C2H2B-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
|
3108 |
OX02 : A3--C14H9 + O2 -> A2C2H2A-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
|
3109 |
OX03 : A4--C16H9 + O2 -> A3*-C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
|
3110 |
OX04 : A2R5--C12H7 + O2 -> A2--C10H7 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
|
3111 |
OX05 : A3R5--C16H9 + O2 -> A3*-C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
|
3112 |
|
3113 |
# From A1+OH
|
3114 |
# Rescaled by number of active sites
|
3115 |
OX06 : A3-C14H10 + OH -> A2C2HA-C12H8 +CH3+CO { A = 1.10E+02 n = 3.25 E = 23.39 }
|
3116 |
OX07 : A3-C14H10 + OH -> A2C2HB-C12H8 +CH3+CO { A = 1.10E+02 n = 3.25 E = 23.39 }
|
3117 |
OX08 : A4-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
|
3118 |
OX09 : A2R5-C12H8 + OH -> A2-C10H8 + HCCO { A = 1.76E+02 n = 3.25 E = 23.39 }
|
3119 |
OX10 : A3R5-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
|
3120 |
OX11 : A4R5-C18H10 + OH -> A4-C16H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
|
3121 |
OX12 : FLTN-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
|
3122 |
|
3123 |
|
3124 |
|
3125 |
#================================================================#
|
3126 |
# #
|
3127 |
# Soot Formation #
|
3128 |
# #
|
3129 |
#================================================================#
|
3130 |
|
3131 |
###### H-Abstraction ######
|
3132 |
|
3133 |
# Tokmakov & Lin 1999/2002
|
3134 |
# Rates indep of pressure
|
3135 |
# 1/6 of forward and full backward
|
3136 |
SOOT1f: Soot-CH + OH -> Soot-C + H2O { A = 6.72E+01 n = 3.33 E = 6.09 }
|
3137 |
SOOT1b: Soot-C + H2O -> Soot-CH + OH { A = 6.44E-01 n = 3.79 E = 27.96 }
|
3138 |
|
3139 |
# Mebel & Lin 1997
|
3140 |
# Rates indep of pressure
|
3141 |
# 1/6 of forward and full backward
|
3142 |
SOOT2f: Soot-CH + H -> Soot-C + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
|
3143 |
SOOT2b: Soot-C + H2 -> Soot-CH + H { A = 8.68E+04 n = 2.36 E = 25.46 }
|
3144 |
|
3145 |
# Harding, Georgievskii & Klippenstein 2005
|
3146 |
# High Pressure Limit
|
3147 |
# 1/6 of forward and full backward
|
3148 |
SOOT3f: Soot-CH -> Soot-C + H { A = 1.13E+16 n = -0.06 E = 476.05 }
|
3149 |
SOOT3b: Soot-C + H -> Soot-CH { A = 4.17E+13 n = 0.15 E = .00 }
|
3150 |
|
3151 |
|
3152 |
###### C2H2-Addition ######
|
3153 |
|
3154 |
# Tokmakov & Lin 2004
|
3155 |
# High pressure rates for A1- + C2H2 <=> A1C2H2 (x2)
|
3156 |
SOOT4: Soot-C + C2H2 -> Soot-CH noCheck { A = 2.52E+09 n = 1.10 E = 17.13 }
|
3157 |
|
3158 |
|
3159 |
###### Oxidation ######
|
3160 |
|
3161 |
# Assume first reaction step is the limiting step:
|
3162 |
# Attack by O2 or OH
|
3163 |
|
3164 |
# Kazakov, Wang & Frenklach 1995
|
3165 |
SOOT5: Soot-C + O2 -> Soot-C + 2CO noCheck { A = 2.20E+12 n = .00 E = 31.38 }
|
3166 |
|
3167 |
# Sarofim 1981
|
3168 |
# Directly Coded in FlameMaster
|
3169 |
# From collision efficiency - 0.13
|
3170 |
SOOT6 : Soot-CH + OH -> Soot-C + CO noCheck { A = 0.00E+00 n = .00 E = .00 }
|
3171 |
|
3172 |
|
3173 |
# **** Third Body *****
|
3174 |
|
3175 |
Let M0 = 1.0 [OTHER].
|
3176 |
|
3177 |
Let M1 = 0.0 [H2] + 0.0 [H2O] + 0.63 [AR] + 0.00 [CO2] + 1.0 [OTHER].
|
3178 |
Let M2 = 2.5 [H2] + 12.0 [H2O] + 0.75 [AR] + 1.0 [OTHER].
|
3179 |
Let M3 = 2.5 [H2] + 12.0 [H2O] + 0.00 [AR] + 1.0 [OTHER].
|
3180 |
Let M4 = 1.5 [H2] + 11.7 [H2O] + 0.52 [AR] + 1.09 [CO] + 2.18 [CO2] + 0.89 [O2] + 1.0 [OTHER].
|
3181 |
Let M5 = 3.0 [H2] + 0.0 [H2O] + 2.00 [N2] + 1.50 [O2] + 1.0 [OTHER].
|
3182 |
Let M6 = 2.5 [H2] + 9.0 [H2O] + 1.50 [N2] + 1.0 [OTHER].
|
3183 |
|
3184 |
Let M7 = 2.0 [H2] + 12.0 [H2O] + 0.70 [AR] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER].
|
3185 |
Let M8 = 2.0 [H2] + 0.0 [H2O] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER].
|
3186 |
|
3187 |
Let M9 = 2.0 [H2] + 6.0 [H2O] + 0.70 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 3 [C2H6] + 1.0 [OTHER].
|
3188 |
|
3189 |
Let M10= 2.5 [H2] + 16.3 [H2O] + 0.88 [AR] + 1.0 [OTHER].
|
3190 |
|
3191 |
Let M11= 2.0 [H2] + 6.0 [H2O] + 0.85 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 1.0 [OTHER].
|
3192 |
|