117 |
|
|
118 |
#=========================================================================# |
#=========================================================================# |
119 |
# # |
# # |
120 |
# Chemistry of excited OH and CH states # |
# Kinetics of Excited states compiled mostly from # |
121 |
# de Vries, Hall, Simmons, Rickard, Kalitan, Petersen 2007 # |
# Kathrotia, Fikri, Bozkurt, Hartmann, Riedel, Schulz - Comb. Flame 2010 # |
122 |
# (simplified) # |
# Bozkurt, Fiki, Schulz - Appl Phys B (2012) # |
123 |
|
# (some rates reduced to collison limit) # |
124 |
# # |
# # |
125 |
#=========================================================================# |
#=========================================================================# |
126 |
|
|
128 |
# Excited OH* |
# Excited OH* |
129 |
# ----------- |
# ----------- |
130 |
|
|
131 |
E01f: S-OH -> OH { A = 1.40E+06 n = .00 E = .00 } |
# Reduced by 2 to match abs values |
132 |
E02f: S-OH + M0 -> OH + M0 { A = 2.17E+10 n = 0.50 E = 8.62 } |
E01f: O + H + M10 -> S-OH + M10 { A = 3.00E+12 n = .00 E = 25.00 } |
133 |
E03f: S-OH + O2 -> OH + O2 { A = 2.10E+12 n = 0.50 E = -2.02 } |
E02f: CH + O2 -> S-OH + CO { A = 8.00E+10 n = .00 E = .00 } |
134 |
|
|
135 |
E04f: O + H + M0 -> S-OH + M0 { A = 3.10E+14 n = .00 E = 41.84 } |
E03f: S-OH -> OH { A = 1.45E+06 n = .00 E = .00 } |
136 |
E05f: CH + O2 -> S-OH + CO { A = 3.24E+14 n = -0.40 E = 17.36 } |
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* |
# Excited CH* |
145 |
# ----------- |
# ----------- |
146 |
|
|
147 |
E06f: S-CH -> CH { A = 1.86E+06 n = .00 E = .00 } |
E11f: C + H + M0 -> S-CH + M0 { A = 3.63E+13 n = .00 E = .00 } |
|
E07f: S-CH + M0 -> CH + M0 { A = 4.00E+10 n = 0.50 E = .00 } |
|
|
E08f: S-CH + O2 -> CH + O2 { A = 2.48E+06 n = 2.14 E = -7.20 } |
|
148 |
|
|
149 |
E09f: C + H + M0 -> S-CH + M0 { A = 3.63E+13 n = .00 E = .00 } |
# Devreindt, Peeters et al. 1997 |
150 |
E10f: C2H + O -> S-CH + CO { A = 5.20E+11 n = .00 E = 10.88 } |
E12f: C2H + O -> S-CH + CO { A = 1.44E+13 n = .00 E = 1.91 } |
151 |
|
|
152 |
# Elsamra, Vranckx, Carl 2005 |
E13f: S-CH -> CH { A = 1.86E+06 n = .00 E = .00 } |
153 |
E11f: C2H + O2 -> S-CH + CO2 { A = 6.02E-04 n = 4.40 E = -9.56 } |
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 |
|
|
202 |
G11f: CH + CO2 -> HCO + CO { A = 1.90E+14 n = .00 E = 66.07 } |
G11f: CH + CO2 -> HCO + CO { A = 1.90E+14 n = .00 E = 66.07 } |
203 |
|
|
204 |
|
|
|
# Carbon oxides |
|
|
# ------------- |
|
|
|
|
|
G12f: CO + H2 + M9 -> CH2O + M9 { A = 5.07E+27 n = -3.42 E = 352.92 |
|
|
Ai= 4.30E+07 ni= 1.50 Ei= 333.05 |
|
|
fcA = 0.068 fctA = 197 |
|
|
fcb = 0.932 fctb = 1540 |
|
|
fcc = 1.0 fctc = 10300 } |
|
|
G13f: HCO + H + M9 -> CH2O + M9 { A = 2.47E+24 n = -2.57 E = 1.78 |
|
|
Ai= 1.09E+12 ni= .48 Ei= -1.09 |
|
|
fcA = 0.2176 fctA = 271 |
|
|
fcb = 0.7824 fctb = 2755 |
|
|
fcc = 1.0 fctc = 6570 } |
|
|
|
|
|
|
|
205 |
# Methylene (triplet) |
# Methylene (triplet) |
206 |
# ------------------- |
# ------------------- |
207 |
|
|
208 |
G14f: T-CH2 + H + M9 -> CH3 + M9 { A = 1.04E+26 n = -2.76 E = 6.69 |
# Ai reduced due to collision limit |
209 |
Ai= 6.00E+14 ni= .00 Ei= .00 |
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 |
fcA = 0.438 fctA = 91 |
212 |
fcb = 0.562 fctb = 5836 |
fcb = 0.562 fctb = 5836 |
213 |
fcc = 1.0 fctc = 8552 } |
fcc = 1.0 fctc = 8552 } |
214 |
G15f: T-CH2 + O -> HCO + H { A = 8.00E+13 n = .00 E = .00 } |
G13f: T-CH2 + O -> HCO + H { A = 8.00E+13 n = .00 E = .00 } |
215 |
G16f: T-CH2 + OH -> CH2O + H { A = 2.00E+13 n = .00 E = .00 } |
G14f: T-CH2 + OH -> CH2O + H { A = 2.00E+13 n = .00 E = .00 } |
216 |
G17f: T-CH2 + OH -> CH + H2O { A = 1.13E+07 n = 2.00 E = 12.55 } |
G15f: T-CH2 + OH -> CH + H2O { A = 1.13E+07 n = 2.00 E = 12.55 } |
217 |
G18f: T-CH2 + H2 -> CH3 + H { A = 5.00E+05 n = 2.00 E = 30.25 } |
G16f: T-CH2 + H2 -> CH3 + H { A = 5.00E+05 n = 2.00 E = 30.25 } |
218 |
|
|
219 |
# Alvarez, Moore, 1994 |
# Alvarez, Moore, 1994 |
220 |
# Lee, Matsui, Chen, Wang 2012 |
# Lee, Matsui, Chen, Wang 2012 |
221 |
# (revised branching ratios 0.58/0.20/0.22) |
# (revised branching ratios 0.58/0.20/0.22) |
222 |
G19f: T-CH2 + O2 -> HCO + OH { A = 9.57E+12 n = .00 E = 7.27 } |
G17f: T-CH2 + O2 -> HCO + OH { A = 9.57E+12 n = .00 E = 7.27 } |
223 |
G20f: T-CH2 + O2 -> CH2O + O { A = 3.30E+12 n = .00 E = 7.27 } |
G18f: T-CH2 + O2 -> CH2O + O { A = 3.30E+12 n = .00 E = 7.27 } |
224 |
G21f: T-CH2 + O2 -> CO2 + H2 { A = 3.63E+12 n = .00 E = 7.27 } |
G19f: T-CH2 + O2 -> CO2 + H2 { A = 3.63E+12 n = .00 E = 7.27 } |
225 |
|
|
226 |
G22f: T-CH2 + HO2 -> CH2O + OH { A = 2.00E+13 n = .00 E = .00 } |
G20f: T-CH2 + HO2 -> CH2O + OH { A = 2.00E+13 n = .00 E = .00 } |
227 |
G23f: T-CH2 + C -> C2H + H { A = 5.00E+13 n = .00 E = .00 } |
G21f: T-CH2 + C -> C2H + H { A = 5.00E+13 n = .00 E = .00 } |
228 |
G24f: T-CH2 + CO + M9 -> CH2CO + M9 { A = 2.69E+33 n = -5.11 E = 29.69 |
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 |
Ai= 8.10E+11 ni= .50 Ei= 18.87 |
230 |
fcA = 0.4093 fctA = 275 |
fcA = 0.4093 fctA = 275 |
231 |
fcb = 0.5907 fctb = 1226 |
fcb = 0.5907 fctb = 1226 |
232 |
fcc = 1.0 fctc = 5185 } |
fcc = 1.0 fctc = 5185 } |
233 |
G25f: T-CH2 + CH -> C2H2 + H { A = 4.00E+13 n = .00 E = .00 } |
G23f: T-CH2 + CH -> C2H2 + H { A = 4.00E+13 n = .00 E = .00 } |
234 |
G26f: T-CH2 + T-CH2 -> C2H2 + H2 { A = 1.60E+15 n = .00 E = 49.97 } |
G24f: T-CH2 + T-CH2 -> C2H2 + H2 { A = 1.60E+15 n = .00 E = 49.97 } |
235 |
G27 : T-CH2 + T-CH2 -> C2H2 + 2 H { A = 2.00E+14 n = .00 E = 45.98 } |
G25 : T-CH2 + T-CH2 -> C2H2 + 2 H { A = 2.00E+14 n = .00 E = 45.98 } |
236 |
|
|
237 |
|
|
238 |
# Methylene (singlet) |
# Methylene (singlet) |
239 |
# ------------------- |
# ------------------- |
240 |
|
|
241 |
G28f: S-CH2 + N2 -> T-CH2 + N2 { A = 1.50E+13 n = .00 E = 2.51 } |
G26f: S-CH2 + N2 -> T-CH2 + N2 { A = 1.50E+13 n = .00 E = 2.51 } |
242 |
G29f: S-CH2 + AR -> T-CH2 + AR { A = 9.00E+12 n = .00 E = 2.51 } |
G27f: S-CH2 + AR -> T-CH2 + AR { A = 9.00E+12 n = .00 E = 2.51 } |
243 |
G30f: S-CH2 + CO -> T-CH2 + CO { A = 9.00E+12 n = .00 E = .00 } |
G28f: S-CH2 + CO -> T-CH2 + CO { A = 9.00E+12 n = .00 E = .00 } |
244 |
G31f: S-CH2 + CO2 -> T-CH2 + CO2 { A = 7.00E+12 n = .00 E = .00 } |
G29f: S-CH2 + CO2 -> T-CH2 + CO2 { A = 7.00E+12 n = .00 E = .00 } |
245 |
G32f: S-CH2 + H2O -> T-CH2 + H2O { A = 3.00E+13 n = .00 E = .00 } |
G30f: S-CH2 + H2O -> T-CH2 + H2O { A = 3.00E+13 n = .00 E = .00 } |
246 |
|
|
247 |
G33f: S-CH2 + H -> CH + H2 { A = 3.00E+13 n = .00 E = .00 } |
G31f: S-CH2 + H -> CH + H2 { A = 3.00E+13 n = .00 E = .00 } |
248 |
G34f: S-CH2 + O -> CO + H2 { A = 1.50E+13 n = .00 E = .00 } |
G32f: S-CH2 + O -> CO + H2 { A = 1.50E+13 n = .00 E = .00 } |
249 |
G35f: S-CH2 + O -> HCO + H { A = 1.50E+13 n = .00 E = .00 } |
G33f: S-CH2 + O -> HCO + H { A = 1.50E+13 n = .00 E = .00 } |
250 |
G36f: S-CH2 + H2 -> CH3 + H { A = 7.00E+13 n = .00 E = .00 } |
G34f: S-CH2 + H2 -> CH3 + H { A = 7.00E+13 n = .00 E = .00 } |
251 |
G37 : S-CH2 + O2 -> CO + OH + H { A = 2.80E+13 n = .00 E = .00 } |
G35 : S-CH2 + O2 -> CO + OH + H { A = 2.80E+13 n = .00 E = .00 } |
252 |
G38f: S-CH2 + O2 -> CO + H2O { A = 1.20E+13 n = .00 E = .00 } |
G36f: S-CH2 + O2 -> CO + H2O { A = 1.20E+13 n = .00 E = .00 } |
253 |
G39f: S-CH2 + H2O + M9 -> CH3OH + M9 { A = 1.88E+38 n = -6.36 E = 21.09 |
|
254 |
Ai= 4.82E+17 ni= -1.16 Ei= 4.79 |
G37f: S-CH2 + OH -> CH2O + H { A = 3.00E+13 n = .00 E = .00 } |
255 |
fcA = 0.3973 fctA = 208 |
G38 : S-CH2 + H2O -> CH2O + H2 { A = 6.82E+10 n = .25 E = -3.91 } |
256 |
fcb = 0.6027 fctb = 3922 |
G39f: S-CH2 + CO2 -> CH2O + CO { A = 1.40E+13 n = .00 E = .00 } |
|
fcc = 1.0 fctc = 10180 } |
|
|
|
|
|
G40f: S-CH2 + OH -> CH2O + H { A = 3.00E+13 n = .00 E = .00 } |
|
|
G41 : S-CH2 + H2O -> CH2O + H2 { A = 6.82E+10 n = .25 E = -3.91 } |
|
|
G42f: S-CH2 + CO2 -> CH2O + CO { A = 1.40E+13 n = .00 E = .00 } |
|
257 |
|
|
258 |
|
|
259 |
# Formaldehyde |
# Formaldehyde |
260 |
# ------------ |
# ------------ |
261 |
|
|
262 |
# Dames & Golden 2013 |
# Fridrichs, Davidson, Hanson 2004 |
263 |
G43f: CH2OH + M9 -> CH2O + H + M9 { A = 3.50E+21 n = -1.99 E = 100.41 |
# k0 fitted to reproduce k(1atm) - Same Fc as before |
264 |
Ai= 7.37E+10 ni= 0.81 Ei= 165.61 |
G40f: CH2O + M9 -> HCO + H + M9 { A = 1.11E+40 n = -6.42 E = 420.33 |
265 |
fcA = 0.156 fctA = 900 |
Ai= 8.36E+17 ni= -0.50 Ei= 373.00 |
266 |
fcb = 0.844 fctb = 1 |
fcA = 0.2176 fctA = 271 |
267 |
fcc = 1.0 fctc = 3315 } |
fcb = 0.7824 fctb = 2755 |
268 |
G44f: CH3O + M9 -> CH2O + H + M9 { A = 6.02E+16 n = -0.55 E = 75.41 |
fcc = 1.0 fctc = 6570 } |
269 |
Ai= 1.13E+10 ni= 1.21 Ei= 100.77 |
G41f: CH2O + M9 -> CO + H2 + M9 { A = 1.47E+45 n = -7.83 E = 405.10 |
270 |
fcA = 0.659 fctA = 28 |
Ai= 1.23E+14 ni= .00 Ei= 347.00 |
271 |
fcb = 0.341 fctb = 1000 |
fcA = 0.068 fctA = 197 |
272 |
fcc = 1.0 fctc = 2339 } |
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 |
G45f: CH2O + H -> HCO + H2 { A = 5.74E+07 n = 1.90 E = 11.47 } |
# Xu, Zhu, Lin 2006 |
279 |
G46f: CH2O + O -> HCO + OH { A = 3.90E+13 n = .00 E = 14.81 } |
G43f: CH2O + OH -> HCO + H2O { A = 1.94E+06 n = 2.11 E = -7.06 } |
|
G47f: CH2O + OH -> HCO + H2O { A = 3.43E+09 n = 1.18 E = -1.87 } |
|
|
G48f: CH2O + O2 -> HCO + HO2 { A = 1.00E+14 n = .00 E = 167.36 } |
|
|
G49f: CH2O + HO2 -> HCO + H2O2 { A = 5.60E+06 n = 2.00 E = 50.21 } |
|
280 |
|
|
281 |
G50f: CH2O + CH -> CH2CO + H { A = 9.46E+13 n = .00 E = -2.16 } |
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 |
# Methyl radical |
292 |
|
|
293 |
# Golden 2013 |
# Golden 2013 |
294 |
# Baulch et al.; Troe Ushakov |
# Baulch et al.; Troe Ushakov |
295 |
G51f: CH3 + H + M9 -> CH4 + M9 { A = 2.79E+34 n = -5.10 E = 11.65 |
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 |
Ai= 4.36E+13 ni= 0.19 Ei= .00 |
297 |
fcA = 0.37 fctA = 61 |
fcA = 0.37 fctA = 61 |
298 |
fcb = 0.63 fctb = 3315 |
fcb = 0.63 fctb = 3315 |
299 |
fcc = 1.0 fctc = 1e10 } |
fcc = 1.0 fctc = 1e10 } |
300 |
|
|
301 |
# Harding, Klippenstein, Georgievskii 2005 |
# Harding, Klippenstein, Georgievskii 2005 - Total rate |
302 |
# Reactions lumped - Products changed |
# Xu, Ragunath, Lin 2015 - Branching ratios |
303 |
G52f: CH3 + O -> CH2O + H { A = 5.54E+13 n = 0.05 E = -0.57 } |
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 |
G54f: CH3 + OH + M9 -> CH3OH + M9 { A = 4.00E+36 n = -5.92 E = 13.14 |
|
306 |
Ai= 2.79E+18 ni= -1.43 Ei= 5.57 |
# Jasper, Klippenstein, Harding, Ruscic 2007 - fitted 1atm |
307 |
fcA = 0.588 fctA = 195 |
# rate for S-CH2 80% larger than Xu, Xu, Lin 2007 |
308 |
fcb = 0.412 fctb = 5900 |
G51f: CH3 + OH -> T-CH2 + H2O { A = 4.24E+04 n = 2.57 E = 16.73 } |
309 |
fcc = 1.0 fctc = 6394 } |
G52f: CH3 + OH -> S-CH2 + H2O { A = 1.81E+15 n = -0.77 E = 5.54 } |
|
G55f: CH3 + OH -> T-CH2 + H2O { A = 5.60E+07 n = 1.60 E = 22.68 } |
|
|
G56f: CH3 + OH -> S-CH2 + H2O { A = 6.44E+17 n = -1.34 E = 5.93 } |
|
|
G57: CH3 + OH -> CH2O + H2 { A = 8.00E+09 n = .00 E = -7.34 } |
|
310 |
|
|
311 |
# Petersen et al. 2007 |
# Petersen et al. 2007 |
312 |
G58f: CH3 + O2 -> CH3O + O { A = 1.38E+13 n = .00 E = 127.70 } |
G53f: CH3 + O2 -> CH3O + O { A = 1.38E+13 n = .00 E = 127.70 } |
313 |
G59f: CH3 + O2 -> CH2O + OH { A = 5.87E+11 n = .00 E = 57.91 } |
G54f: CH3 + O2 -> CH2O + OH { A = 5.87E+11 n = .00 E = 57.91 } |
314 |
G60f: CH3 + O2 + M0 -> CH3O2 + M0 { A = 3.82E+31 n = -4.89 E = 14.36 |
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 |
Ai= 1.01E+08 ni= 1.63 Ei= .00 |
316 |
fca = 0.955 fcta = 880.1 |
fca = 0.955 fcta = 880.1 |
317 |
fcb = 0.045 fctb = 2.5E+9 |
fcb = 0.045 fctb = 2.5E+9 |
318 |
fcc = 1 fctc = 1.786E+09 } |
fcc = 1 fctc = 1.786E+09 } |
319 |
G61f: CH3O2 + CH3 -> CH3O + CH3O { A = 1.00E+13 n = .00 E = -5.02 } |
G56f: CH3O2 + CH3 -> CH3O + CH3O { A = 1.00E+13 n = .00 E = -5.02 } |
320 |
G62 : CH3O2 + CH3O2 -> CH3O + CH3O + O2 { A = 1.40E+16 n = -1.61 E = 7.78 } |
G57 : CH3O2 + CH3O2 -> CH3O + CH3O + O2 { A = 1.40E+16 n = -1.61 E = 7.78 } |
321 |
G63 : CH3O2 + HO2 -> CH3O + OH + O2 { A = 2.47E+11 n = .00 E = -6.57 } |
G58 : CH3O2 + HO2 -> CH3O + OH + O2 { A = 2.47E+11 n = .00 E = -6.57 } |
322 |
G64 : CH3O2 + CH2O -> CH3O + OH + HCO { A = 1.99E+12 n = .00 E = 48.83 } |
G59 : CH3O2 + CH2O -> CH3O + OH + HCO { A = 1.99E+12 n = .00 E = 48.83 } |
323 |
|
|
324 |
# Jasper, Klippensteion, Harding 2009 |
# Jasper, Klippensteion, Harding 2009 |
325 |
G65f: CH3 + HO2 -> CH3O + OH { A = 1.00E+12 n = 0.29 E = -2.87 } |
G60f: CH3 + HO2 -> CH3O + OH { A = 1.00E+12 n = 0.29 E = -2.87 } |
326 |
G66f: CH3 + HO2 -> CH4 + O2 { A = 1.19E+05 n = 2.23 E = -12.65 } |
G61f: CH3 + HO2 -> CH4 + O2 { A = 1.19E+05 n = 2.23 E = -12.65 } |
327 |
|
|
328 |
G67f: CH3 + H2O2 -> CH4 + HO2 { A = 2.45E+04 n = 2.47 E = 21.67 } |
G62f: CH3 + H2O2 -> CH4 + HO2 { A = 2.45E+04 n = 2.47 E = 21.67 } |
329 |
G68f: CH3 + HCO -> CH4 + CO { A = 2.65E+13 n = .00 E = .00 } |
G63f: CH3 + HCO -> CH4 + CO { A = 2.65E+13 n = .00 E = .00 } |
330 |
G69f: CH3 + CH2O -> CH4 + HCO { A = 3.32E+03 n = 2.81 E = 24.52 } |
G64f: CH3 + CH2O -> CH4 + HCO { A = 3.32E+03 n = 2.81 E = 24.52 } |
331 |
|
|
332 |
G70f: CH3 + C -> C2H2 + H { A = 5.00E+13 n = .00 E = .00 } |
G65f: CH3 + C -> C2H2 + H { A = 5.00E+13 n = .00 E = .00 } |
333 |
G71f: CH3 + CH -> C2H3 + H { A = 3.00E+13 n = .00 E = .00 } |
G66f: CH3 + CH -> C2H3 + H { A = 3.00E+13 n = .00 E = .00 } |
334 |
G72f: CH3 + T-CH2 -> C2H4 + H { A = 1.00E+14 n = .00 E = .00 } |
G67f: CH3 + T-CH2 -> C2H4 + H { A = 1.00E+14 n = .00 E = .00 } |
335 |
G73f: CH3 + S-CH2 -> C2H4 + H { A = 1.20E+13 n = .00 E = -2.39 } |
G68f: CH3 + S-CH2 -> C2H4 + H { A = 1.20E+13 n = .00 E = -2.39 } |
336 |
G74f: CH3 + CH3 -> C2H5 + H { A = 6.84E+12 n = 0.10 E = 44.35 } |
G69f: CH3 + CH3 -> C2H5 + H { A = 6.84E+12 n = 0.10 E = 44.35 } |
337 |
|
|
338 |
|
|
339 |
# Methoxy radical |
# Methoxy/hydroxymethyl radicals |
340 |
# --------------- |
# ------------------------------ |
341 |
|
|
342 |
G75f: CH3O + H + M9 -> CH3OH + M9 { A = 4.66E+41 n = -7.44 E = 58.91 |
# Dames & Golden 2013 |
343 |
Ai= 2.43E+12 ni= .52 Ei= 0.21 |
G70f: CH2OH + M11 -> CH2O + H + M11 { A = 3.50E+21 n = -1.99 E = 100.41 |
344 |
fcA = 0.30 fctA = 100 |
Ai= 7.37E+10 ni= 0.81 Ei= 165.61 |
345 |
fcb = 0.70 fctb = 90000 |
fcA = 0.156 fctA = 900 |
346 |
fcc = 1.0 fctc = 10000 } |
fcb = 0.844 fctb = 1 |
347 |
G76f: CH3O + H -> CH3 + OH { A = 1.50E+12 n = 0.50 E = -0.46 } |
fcc = 1.0 fctc = 3315 } |
348 |
G77f: CH3O + H -> S-CH2 + H2O { A = 2.62E+14 n = -0.23 E = 4.48 } |
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 |
G78f: CH3O + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 } |
fcA = 0.659 fctA = 28 |
351 |
G79f: CH3O + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } |
fcb = 0.341 fctb = 1000 |
352 |
G80f: CH3O + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } |
fcc = 1.0 fctc = 2339 } |
353 |
|
|
|
# Baulch et al. 2005 |
|
|
G81f: CH3O + O2 -> CH2O + HO2 { A = 6.17E+10 n = .00 E = 7.32 } |
|
354 |
|
|
355 |
G82f: CH2OH + H + M9 -> CH3OH + M9 { A = 4.36E+31 n = -4.65 E = 21.26 |
# Xu, Xu, Lin 2007 |
356 |
Ai= 1.06E+12 ni= 0.50 Ei= 0.36 |
G72f: CH3O + H -> CH3 + OH { A = 4.65E+13 n = 0.28 E = 0.12 } |
357 |
fcA = 0.400 fctA = 100 |
G73f: CH2OH + H -> CH3 + OH { A = 1.82E+13 n = 0.16 E = 0.47 } |
358 |
fcb = 0.600 fctb = 9000 |
G74f: CH3O + H -> CH2O + H2 { A = 7.59E+08 n = 1.50 E = -2.17 } |
359 |
fcc = 1.0 fctc = 10000 } |
G75f: CH2OH + H -> CH2O + H2 { A = 4.01E+06 n = 1.86 E = 0.62 } |
360 |
G83f: CH2OH + H -> CH3 + OH { A = 1.65E+11 n = 0.65 E = -1.19 } |
|
361 |
G84f: CH2OH + H -> S-CH2 + H2O { A = 3.28E+13 n = -0.09 E = 2.55 } |
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 |
G85f: CH2OH + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 } |
|
364 |
G86f: CH2OH + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } |
# Chai, Hu, Dibble 2014 |
365 |
G87f: CH2OH + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } |
G78f: CH3O + O2 -> CH2O + HO2 { A = 2.29E+03 n = 2.40 E = 1.73 } |
|
G88f: CH2OH + O2 -> CH2O + HO2 { A = 1.80E+13 n = .00 E = 3.77 } |
|
366 |
|
|
367 |
G89f: CH3O + H -> CH2OH + H { A = 4.15E+07 n = 1.63 E = 8.05 } |
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 |
# Methane |
375 |
# ------- |
# ------- |
376 |
|
|
377 |
G90f: CH4 + H -> CH3 + H2 { A = 6.60E+08 n = 1.62 E = 45.36 } |
G82f: CH4 + H -> CH3 + H2 { A = 6.60E+08 n = 1.62 E = 45.36 } |
378 |
G91f: CH4 + O -> CH3 + OH { A = 1.02E+09 n = 1.50 E = 35.98 } |
G83f: CH4 + O -> CH3 + OH { A = 1.02E+09 n = 1.50 E = 35.98 } |
379 |
G92f: CH4 + OH -> CH3 + H2O { A = 1.00E+08 n = 1.60 E = 13.05 } |
G84f: CH4 + OH -> CH3 + H2O { A = 1.00E+08 n = 1.60 E = 13.05 } |
380 |
G94f: CH4 + T-CH2 -> CH3 + CH3 { A = 2.46E+06 n = 2.00 E = 34.60 } |
G85f: CH4 + T-CH2 -> CH3 + CH3 { A = 2.46E+06 n = 2.00 E = 34.60 } |
381 |
G95f: CH4 + S-CH2 -> CH3 + CH3 { A = 1.60E+13 n = .00 E = -2.39 } |
G86f: CH4 + S-CH2 -> CH3 + CH3 { A = 1.60E+13 n = .00 E = -2.39 } |
382 |
|
|
383 |
G93f: CH4 + CH -> C2H4 + H { A = 6.00E+13 n = .00 E = .00 } |
G87f: CH4 + CH -> C2H4 + H { A = 6.00E+13 n = .00 E = .00 } |
384 |
|
|
385 |
|
|
386 |
# Methanol |
# Methanol |
387 |
# -------- |
# -------- |
388 |
|
|
389 |
G96f: CH3OH + H -> CH2OH + H2 { A = 1.70E+07 n = 2.10 E = 20.38 } |
# Jasper, Klippenstein, Harding, Ruscic 2007 - refitted |
390 |
G97f: CH3OH + O -> CH2OH + OH { A = 3.88E+05 n = 2.50 E = 12.97 } |
G90f: CH3OH + M9 -> CH3 + OH + M9 { A = 5.39E+51 n = -9.36 E = 435.03 |
391 |
G98f: CH3OH + OH -> CH2OH + H2O { A = 1.44E+06 n = 2.00 E = -3.52 } |
Ai= 2.08E+18 ni= -0.61 Ei= 387.21 |
392 |
G99f: CH3OH + CH3 -> CH2OH + CH4 { A = 3.00E+07 n = 1.50 E = 41.59 } |
fcA = 0.2344 fctA = 59.51 |
393 |
|
fcb = 0.7656 fctb = 1910 |
394 |
G100f: CH3OH + H -> CH3O + H2 { A = 4.20E+06 n = 2.10 E = 20.38 } |
fcc = 1.0 fctc = 9374 } |
395 |
G101f: CH3OH + O -> CH3O + OH { A = 1.30E+05 n = 2.50 E = 20.92 } |
G91f: CH3OH + M9 -> S-CH2 + H2O + M9 { A = 7.76E+48 n = -8.68 E = 420.25 |
396 |
G102f: CH3OH + OH -> CH3O + H2O { A = 6.30E+06 n = 2.00 E = 6.28 } |
Ai= 3.12E+18 ni= -1.02 Ei= 383.74 |
397 |
G103f: CH3OH + CH3 -> CH3O + CH4 { A = 1.00E+07 n = 1.50 E = 41.59 } |
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 |
# Acetyl radical |
440 |
|
|
441 |
# Ketenyl radical |
# Ketenyl radical |
442 |
# --------------- |
# --------------- |
|
# Revised based on Carl, Vereecken & Peeters 2007 |
|
443 |
|
|
444 |
G109f: HCCO + H -> S-CH2 + CO { A = 1.00E+14 n = .00 E = .00 } |
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 } |
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 } |
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 } |
G112f: HCCO + CH3 -> C2H4 + CO { A = 5.00E+13 n = .00 E = .00 } |
|
G113 : HCCO + HCCO -> C2H2 + 2 CO { A = 1.00E+13 n = .00 E = .00 } |
|
448 |
|
|
449 |
G114 : HCCO + O -> H + 2 CO { A = 7.22E+13 n = .00 E = .00 } |
# 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 |
# Mai, Raghunath, Le, Huynh, Nam, Lin 2014 |
454 |
G115f: HCCO + OH -> CH2O + CO { A = 1.88E+16 n = -0.59 E = 0.61 } |
# 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 } |
G116f: HCCO + OH -> T-CH2 + CO2 { A = 8.97E+04 n = 2.09 E = -9.19 } |
457 |
|
|
458 |
# Klippenstein, Miller, Harding 2002 |
# Klippenstein, Miller, Harding 2002 |
465 |
|
|
466 |
# Miller & Klippenstein 2004 |
# Miller & Klippenstein 2004 |
467 |
# Refitted TROE form |
# Refitted TROE form |
468 |
G119f: C2H2 + H + M9 -> C2H3 + M9 { A = 6.34E+31 n = -4.66 E = 15.82 |
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 |
Ai= 1.71E+10 ni= 1.27 Ei= 11.33 |
470 |
fcA = 0.751 fctA = 12.1 |
fcA = 0.751 fctA = 12.1 |
471 |
fcb = 0.249 fctb = 10000 |
fcb = 0.249 fctb = 10000 |
501 |
G131f: CH2CO + T-CH2 -> HCCO + CH3 { A = 3.60E+13 n = .00 E = 46.02 } |
G131f: CH2CO + T-CH2 -> HCCO + CH3 { A = 3.60E+13 n = .00 E = 46.02 } |
502 |
|
|
503 |
# Woods & Haynes 1994 |
# Woods & Haynes 1994 |
504 |
G132f: CH2CO + CH3 -> HCCO + CH4 { A = 7.50E+12 n = .00 E = 54.39 } |
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 } |
G133f: CH2CO + CH3 -> C2H5 + CO { A = 9.00E+10 n = .00 E = .00 } |
506 |
|
|
507 |
# Senosiain, Klippenstein & Miller 2006 |
# Senosiain, Klippenstein & Miller 2006 |
508 |
G134f: CH2CO + H -> CH3 + CO { A = 7.77E+08 n = 1.45 E = 11.63 } |
G134f: CH2CO + H -> CH3 + CO { A = 7.77E+08 n = 1.45 E = 11.63 } |
511 |
G135f: CH2CO + OH -> CH2OH + CO { A = 5.00E+12 n = .00 E = .00 } |
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 } |
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 } |
G137f: CH2CO + O -> T-CH2 + CO2 { A = 1.75E+12 n = .00 E = 5.65 } |
515 |
|
|
516 |
|
|
517 |
# Vinyl radical |
# Vinyl radical |
525 |
G139f: C2H3 + H -> C2H2 + H2 { A = 3.00E+13 n = .00 E = .00 } |
G139f: C2H3 + H -> C2H2 + H2 { A = 3.00E+13 n = .00 E = .00 } |
526 |
|
|
527 |
# Harding, Klippenstein & Georgievskii 2005 |
# Harding, Klippenstein & Georgievskii 2005 |
528 |
G140f: C2H3 + O -> CH2CHO { A = 1.03E+13 n = 0.21 E = -1.79 } |
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 } |
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 } |
G142f: C2H3 + O2 -> C2H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
533 |
# Stoliarov et al. 2002 |
# Stoliarov et al. 2002 |
534 |
G143f: C2H3 + CH3 -> C2H2 + CH4 { A = 9.03E+12 n = .00 E = -3.20 } |
G143f: C2H3 + CH3 -> C2H2 + CH4 { A = 9.03E+12 n = .00 E = -3.20 } |
535 |
|
|
536 |
G144f: C2H3 + O2 -> CH2CHO + O { A = 3.03E+11 n = 0.29 E = 0.05 } |
# Oguchi, Sato, Matsui 2009 |
537 |
G145f: C2H3 + O2 -> HCO + CH2O { A = 4.58E+16 n = -1.39 E = 4.25 } |
# 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 |
G146f: C2H3 + H2O2 -> C2H4 + HO2 { A = 1.21E+10 n = .00 E = -2.49 } |
G147f: C2H3 + H2O2 -> C2H4 + HO2 { A = 1.21E+10 n = .00 E = -2.49 } |
543 |
G147f: C2H3 + HCO -> C2H4 + CO { A = 9.00E+13 n = .00 E = .00 } |
G148f: C2H3 + HCO -> C2H4 + CO { A = 9.00E+13 n = .00 E = .00 } |
544 |
|
|
545 |
|
|
546 |
# CH2CHO |
# CH2CHO |
547 |
# ------ |
# ------ |
548 |
|
|
549 |
# Senosiain, Klippenstein & Miller 2006 |
# Senosiain, Klippenstein & Miller 2006 |
550 |
G148f: CH2CHO -> CH2CO + H { A = 1.32E+34 n = -6.57 E = 202.45 } |
G149f: CH2CHO -> CH2CO + H { A = 1.32E+34 n = -6.57 E = 202.45 } |
551 |
G149f: CH2CHO -> CH3 + CO { A = 6.51E+34 n = -6.87 E = 197.46 } |
G150f: CH2CHO -> CH3 + CO { A = 6.51E+34 n = -6.87 E = 197.46 } |
552 |
|
|
553 |
# Same as for C2H5 + O |
# Same as for C2H5 + O |
554 |
G150f: CH2CHO + O -> CH2O + HCO { A = 3.17E+13 n = 0.03 E = -1.65 } |
G151f: CH2CHO + O -> CH2O + HCO { A = 3.17E+13 n = 0.03 E = -1.65 } |
555 |
|
|
556 |
G151 : CH2CHO + O2 -> CH2O + CO + OH { A = 1.81E+10 n = .00 E = 0.00 } |
G152 : CH2CHO + O2 -> CH2O + CO + OH { A = 1.81E+10 n = .00 E = 0.00 } |
557 |
G152 : CH2CHO + O2 -> 2 HCO + OH { A = 2.35E+10 n = .00 E = 0.00 } |
G153 : CH2CHO + O2 -> 2 HCO + OH { A = 2.35E+10 n = .00 E = 0.00 } |
558 |
G153f: CH2CHO + H -> CH2CO + H2 { A = 1.10E+13 n = .00 E = 0.00 } |
G154f: CH2CHO + H -> CH2CO + H2 { A = 1.10E+13 n = .00 E = 0.00 } |
559 |
G154f: CH2CHO + OH -> CH2CO + H2O { A = 1.20E+13 n = .00 E = 0.00 } |
G155f: CH2CHO + OH -> CH2CO + H2O { A = 1.20E+13 n = .00 E = 0.00 } |
560 |
|
|
561 |
G155f: CH2CHO + H -> CH3 + HCO { A = 2.20E+13 n = .00 E = 0.00 } |
G156f: CH2CHO + H -> CH3 + HCO { A = 2.20E+13 n = .00 E = 0.00 } |
562 |
G156f: CH2CHO + OH -> CH2OH + HCO { A = 3.01E+13 n = .00 E = 0.00 } |
G157f: CH2CHO + OH -> CH2OH + HCO { A = 3.01E+13 n = .00 E = 0.00 } |
563 |
G157f: CH2CHO + CH3 -> C2H5 + HCO { A = 4.90E+14 n = -0.50 E = .00 } |
G158f: CH2CHO + CH3 -> C2H5 + HCO { A = 4.90E+14 n = -0.50 E = .00 } |
564 |
|
|
565 |
|
|
566 |
# Acetaldehyde |
# Acetaldehyde |
567 |
# ------------ |
# ------------ |
568 |
|
# Mendes, Zhou, Curran 2014 |
569 |
# Baulch et al. 2005 - HPL - Backward |
# (O/O2 rates as before/CH2O) |
570 |
# Modified for collision limit |
# (OH rate from CH2O x 0.5) |
571 |
G158f: CH3 + HCO -> CH3CHO { A = 5.00E+13 n = .00 E = .00 } |
|
572 |
|
# Sivaramakrishnan, Michael, Klippenstein 2010 |
573 |
G159f: CH3CHO + O -> CH2CHO + OH { A = 2.92E+12 n = .00 E = 7.57 } |
G159f: CH3CHO + M9 -> CH3 + HCO + M9 { A = 1.63E+59 n =-11.34 E = 401.32 |
574 |
G160f: CH3CHO + H -> CH2CHO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 } |
Ai= 2.72E+22 ni= -1.74 Ei= 361.33 |
575 |
|
fcA = 0.0 fctA = 1 |
576 |
G161 : CH3CHO + H -> CH3 + CO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 } |
fcb = 0.0 fctb = 1 |
577 |
G162 : CH3CHO + O -> CH3 + CO + OH { A = 2.92E+12 n = .00 E = 7.57 } |
fcc = 0.138 fctc = -670 } |
578 |
G163 : CH3CHO + OH -> CH3 + CO + H2O { A = 2.34E+10 n = .73 E = -4.66 } |
G160 : CH3CHO + H -> CH3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 } |
579 |
G164 : CH3CHO + O2 -> CH3 + CO + HO2 { A = 3.01E+13 n = .00 E = 163.80 } |
G161f: CH3CHO + H -> CH2CHO + H2 { A = 2.72E+03 n = 3.10 E = 21.78 } |
580 |
G165 : CH3CHO + HO2 -> CH3 + CO + H2O2 { A = 3.01E+12 n = .00 E = 49.89 } |
|
581 |
G166 : CH3CHO + CH3 -> CH3 + CO + CH4 { A = 2.72E+06 n = 1.77 E = 24.77 } |
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 |
# Ethylene |
594 |
# -------- |
# -------- |
595 |
|
|
596 |
# Ren, Davidson, Hanson 2012 |
# Ren, Davidson, Hanson 2012 |
597 |
G167f: C2H4 + M9 -> H2C2 + H2 + M9 { A = 2.60E+16 n = .00 E = 283.76 } |
G171 : C2H4 + M9 -> H2C2 + H2 + M9 { A = 3.71E+16 n = .00 E = 283.76 } |
598 |
|
|
599 |
# Miller & Klippenstein 2004 |
# Miller & Klippenstein 2004 |
600 |
# Refitted TROE form |
# Refitted TROE form |
601 |
G168f: C2H4 + H + M9 -> C2H5 + M9 { A = 2.03E+39 n = -6.64 E = 24.14 |
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 |
Ai= 1.37E+09 ni= 1.46 Ei= 5.67 |
603 |
fcA = 0.74 fctA = 361.7 |
fcA = 0.74 fctA = 361.7 |
604 |
fcb = 0.26 fctb = 10000 |
fcb = 0.26 fctb = 10000 |
605 |
fcc = 1.0 fctc = 9096 } |
fcc = 1.0 fctc = 9096 } |
606 |
|
|
607 |
# Huynh, Panasewicz, Ratkiewicz, Truong 2007 |
# Tautermann, Wellenzohn, Clary 2006 (written as reversed) |
608 |
# Closer to the recommendation of Baulch et al. 2005 |
# 10% larger than Huynh, Panasewicz, Ratkiewicz, Truong 2007 |
609 |
G169f: C2H4 + H -> C2H3 + H2 { A = 1.27E+05 n = 2.75 E = 48.74 } |
# 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 |
# Nguyen, Vereecken, Hou, Nguyen, Peeters 2005 |
613 |
G170f: C2H4 + O -> CH2CHO + H { A = 7.66E+09 n = 0.88 E = 4.77 } |
G174f: C2H4 + O -> CH2CHO + H { A = 7.66E+09 n = 0.88 E = 4.77 } |
614 |
G171f: C2H4 + O -> T-CH2 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 } |
G175f: C2H4 + O -> T-CH2 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 } |
615 |
G172f: C2H4 + O -> CH3 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 } |
G176f: C2H4 + O -> CH3 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 } |
616 |
|
|
617 |
# Vasu, Hong, Davidson, Hanson, Golden 2010 |
# Vasu, Hong, Davidson, Hanson, Golden 2010 |
618 |
G173f: C2H4 + OH -> C2H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 } |
G177f: C2H4 + OH -> C2H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 } |
619 |
|
|
620 |
# Wang 2001 |
# Wang 2001 |
621 |
G174f: C2H4 + O2 -> C2H3 + HO2 { A = 4.22E+13 n = .00 E = 259.83 } |
G178f: C2H4 + O2 -> C2H3 + HO2 { A = 4.22E+13 n = .00 E = 259.83 } |
622 |
G175 : C2H4 + O2 -> CH3 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 } |
G179 : C2H4 + O2 -> CH3 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 } |
623 |
|
|
624 |
# Miller & Klippenstein 2013 |
# Miller & Klippenstein 2013 |
625 |
G176f: C2H4 + CH3 -> C2H3 + CH4 { A = 2.06E-01 n = 3.94 E = 51.98 } |
G180f: C2H4 + CH3 -> C2H3 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 } |
626 |
|
|
627 |
G177f: C2H4 + CH3 + M9 -> N-C3H7 + M9 { A = 3.00E+63 n = -14.6 E = 76.02 |
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 |
Ai= 2.55E+06 ni= 1.60 Ei= 23.85 |
629 |
fcA = 0.8106 fctA = 277 |
fcA = 0.8106 fctA = 277 |
630 |
fcb = 0.1894 fctb = 8748 |
fcb = 0.1894 fctb = 8748 |
634 |
# Ethyl radical |
# Ethyl radical |
635 |
# ------------- |
# ------------- |
636 |
|
|
637 |
G178f: C2H5 + H + M9 -> C2H6 + M9 { A = 1.99E+41 n = -7.08 E = 27.97 |
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 |
Ai= 5.21E+17 ni= -0.99 Ei= 6.61 |
639 |
fcA = 0.1578 fctA = 125 |
fcA = 0.1578 fctA = 125 |
640 |
fcb = 0.8422 fctb = 2219 |
fcb = 0.8422 fctb = 2219 |
641 |
fcc = 1.0 fctc = 6882 } |
fcc = 1.0 fctc = 6882 } |
642 |
|
|
643 |
G179f: C2H5 + H -> C2H4 + H2 { A = 2.00E+12 n = .00 E = .00 } |
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 |
# Miller, Klippenstein & Robertson 2000 |
647 |
G180f: C2H5 + O2 -> C2H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } |
G185f: C2H5 + O2 -> C2H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } |
648 |
|
|
649 |
# Zhu, Xu & Lin 2004 |
# Zhu, Xu & Lin 2004 |
650 |
G181f: C2H5 + CH3 -> C2H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 } |
G186f: C2H5 + CH3 -> C2H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 } |
651 |
|
|
652 |
# Harding, Klippenstein & Georgievskii 2005 |
# Harding, Klippenstein & Georgievskii 2005 |
653 |
G182f: C2H5 + O -> CH3 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 } |
G187f: C2H5 + O -> CH3 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 } |
654 |
|
|
655 |
# Ludwig et al. 2006 |
# Ludwig et al. 2006 |
656 |
G183f: C2H5 + HO2 -> C2H5O + OH { A = 3.10E+13 n = .00 E = .00 } |
G188f: C2H5 + HO2 -> C2H5O + OH { A = 3.10E+13 n = .00 E = .00 } |
657 |
|
|
658 |
G184f: C2H5 + HCO -> C2H6 + CO { A = 1.20E+14 n = .00 E = .00 } |
G189f: C2H5 + HCO -> C2H6 + CO { A = 1.20E+14 n = .00 E = .00 } |
659 |
G185f: C2H5 + HO2 -> C2H6 + O2 { A = 3.00E+11 n = .00 E = .00 } |
G190f: C2H5 + HO2 -> C2H6 + O2 { A = 3.00E+11 n = .00 E = .00 } |
660 |
G186f: C2H5 + HO2 -> C2H4 + H2O2 { A = 3.00E+11 n = .00 E = .00 } |
G191f: C2H5 + HO2 -> C2H4 + H2O2 { A = 3.00E+11 n = .00 E = .00 } |
661 |
|
|
662 |
|
|
663 |
# Ethoxy radical |
# Ethoxy radical |
664 |
# -------------- |
# -------------- |
665 |
|
|
666 |
# Dames 2014 |
# Dames 2014 |
667 |
G187f: C2H5O + M9 -> CH3 + CH2O + M9 { A = 4.70E+25 n = -3.00 E = 69.17 |
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 |
Ai= 6.31E+10 ni= 0.93 Ei= 71.54 |
669 |
fcA = 0.574 fctA = 0.3 |
fcA = 0.574 fctA = 0.3 |
670 |
fcb = 0.426 fctb = 2046 |
fcb = 0.426 fctb = 2046 |
671 |
fcc = 1.0 fctc = 1e5 } |
fcc = 1.0 fctc = 1e5 } |
672 |
|
|
673 |
# Baulch et al. 2005 |
# Baulch et al. 2005 |
674 |
G188f: C2H5O + O2 -> CH3CHO + HO2 { A = 2.29E+10 n = .00 E = 3.66 } |
G193f: C2H5O + O2 -> CH3CHO + HO2 { A = 2.29E+10 n = .00 E = 3.66 } |
675 |
|
|
676 |
|
|
677 |
# Ethane |
# Ethane |
678 |
# ------ |
# ------ |
679 |
|
|
680 |
# Oehlschlaeger et al. 2005 |
# Oehlschlaeger et al. 2005 |
681 |
G189f: C2H6 + M9 -> 2 CH3 + M9 { A = 3.72E+65 n =-13.14 E = 425.01 |
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 |
Ai= 1.88E+50 ni= -9.72 Ei= 449.12 |
683 |
fcA = 0.61 fctA = 100 |
fcA = 0.61 fctA = 100 |
684 |
fcb = 0.39 fctb = 1900 |
fcb = 0.39 fctb = 1900 |
686 |
|
|
687 |
# Chakraborty, Zhao, Lin, & Truhlar 2006 |
# Chakraborty, Zhao, Lin, & Truhlar 2006 |
688 |
# Fit 500-2000K |
# Fit 500-2000K |
689 |
G190f: C2H6 + H -> C2H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 } |
G195f: C2H6 + H -> C2H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 } |
690 |
|
|
691 |
# Huynh, Zhang, Truong 2008 |
# Huynh, Zhang, Truong 2008 |
692 |
G191f: C2H6 + O -> C2H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 } |
G196f: C2H6 + O -> C2H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 } |
693 |
|
|
694 |
# Krasnoperov & Michael 2004 |
# Krasnoperov & Michael 2004 |
695 |
G192f: C2H6 + OH -> C2H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 } |
G197f: C2H6 + OH -> C2H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 } |
696 |
|
|
697 |
# Carstensen & Dean 2005 |
# Carstensen & Dean 2005 |
698 |
G193f: C2H6 + HO2 -> C2H5 + H2O2 { A = 2.61E+02 n = 3.37 E = 66.58 } |
G198f: C2H6 + HO2 -> C2H5 + H2O2 { A = 2.61E+02 n = 3.37 E = 66.58 } |
699 |
|
|
700 |
G194f: C2H6 + S-CH2 -> C2H5 + CH3 { A = 4.00E+13 n = .00 E = -2.30 } |
G199f: C2H6 + S-CH2 -> C2H5 + CH3 { A = 4.00E+13 n = .00 E = -2.30 } |
701 |
|
|
702 |
# Peukert, Labbe, Sivaramakrishnan, Michael 2013 |
# Peukert, Labbe, Sivaramakrishnan, Michael 2013 |
703 |
G195f: C2H6 + CH3 -> C2H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 } |
G200f: C2H6 + CH3 -> C2H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 } |
704 |
|
|
705 |
|
|
706 |
# Propyl radicals |
# Propyl radicals |
708 |
|
|
709 |
|
|
710 |
# Curran 2006 - HPL |
# Curran 2006 - HPL |
711 |
G196f: C3H6 + H + M9 -> N-C3H7 + M9 { A = 6.26E+38 n = -6.66 E = 29.29 |
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 |
Ai= 2.50E+11 ni= 0.51 Ei= 10.96 |
713 |
fcA = 0.0 fctA = 1000 |
fcA = 0.0 fctA = 1000 |
714 |
fcb = 1.0 fctb = 1310 |
fcb = 1.0 fctb = 1310 |
715 |
fcc = 1.0 fctc = 48097 } |
fcc = 1.0 fctc = 48097 } |
716 |
G197f: C3H6 + H + M9 -> I-C3H7 + M9 { A = 8.70E+42 n = -7.50 E = 19.75 |
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 |
Ai= 4.24E+11 ni= 0.51 Ei= 5.15 |
718 |
fcA = 0.0 fctA = 1000 |
fcA = 0.0 fctA = 1000 |
719 |
fcb = 1.0 fctb = 645.4 |
fcb = 1.0 fctb = 645.4 |
720 |
fcc = 1.0 fctc = 6844.3 } |
fcc = 1.0 fctc = 6844.3 } |
721 |
|
|
722 |
G198f: N-C3H7 + H -> C2H5 + CH3 { A = 3.70E+24 n = -2.92 E = 52.32 } |
G203f: N-C3H7 + H -> C2H5 + CH3 { A = 3.70E+24 n = -2.92 E = 52.32 } |
723 |
G199f: I-C3H7 + H -> C2H5 + CH3 { A = 1.40E+28 n = -3.94 E = 66.59 } |
G204f: I-C3H7 + H -> C2H5 + CH3 { A = 1.40E+28 n = -3.94 E = 66.59 } |
724 |
G200f: N-C3H7 + H -> C3H6 + H2 { A = 1.80E+12 n = .00 E = .00 } |
G205f: N-C3H7 + H -> C3H6 + H2 { A = 1.80E+12 n = .00 E = .00 } |
725 |
G201f: I-C3H7 + H -> C3H6 + H2 { A = 3.20E+12 n = .00 E = .00 } |
G206f: I-C3H7 + H -> C3H6 + H2 { A = 3.20E+12 n = .00 E = .00 } |
726 |
G202f: N-C3H7 + O -> C2H5 + CH2O { A = 9.60E+13 n = .00 E = .00 } |
G207f: N-C3H7 + O -> C2H5 + CH2O { A = 9.60E+13 n = .00 E = .00 } |
727 |
G203f: I-C3H7 + O -> CH3CHO + CH3 { A = 9.60E+13 n = .00 E = .00 } |
G208f: I-C3H7 + O -> CH3CHO + CH3 { A = 9.60E+13 n = .00 E = .00 } |
728 |
G204f: N-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 } |
G209f: N-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 } |
729 |
G205f: I-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 } |
G210f: I-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 } |
730 |
|
|
731 |
# DeSain, Miller, Klippenstein & Taatjes 2003 |
# DeSain, Miller, Klippenstein & Taatjes 2003 |
732 |
G206f: N-C3H7 + O2 -> C3H6 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 } |
G211f: N-C3H7 + O2 -> C3H6 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 } |
733 |
G207f: I-C3H7 + O2 -> C3H6 + HO2 { A = 6.70E+20 n = -3.02 E = 10.48 } |
G212f: I-C3H7 + O2 -> C3H6 + HO2 { A = 6.70E+20 n = -3.02 E = 10.48 } |
734 |
|
|
735 |
# Knyazev & Slagle 2001 - Total rate |
# Knyazev & Slagle 2001 - Total rate |
736 |
# Shafir, Slagle & Knyazev 2003 - Branching ratio |
# Shafir, Slagle & Knyazev 2003 - Branching ratio |
737 |
G208f: N-C3H7 + CH3 -> C3H6 + CH4 { A = 3.31E+12 n = .00 E = -3.22 } |
G213f: N-C3H7 + CH3 -> C3H6 + CH4 { A = 3.31E+12 n = .00 E = -3.22 } |
738 |
|
|
739 |
|
|
740 |
# Propane |
# Propane |
741 |
# ------- |
# ------- |
742 |
|
|
743 |
# From Tsang 1988 |
# From Tsang 1988 |
744 |
G209f: N-C3H7 + H + M9 -> C3H8 + M9 { A = 4.42E+61 n =-13.55 E = 47.52 |
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 |
Ai= 3.61E+13 ni= .00 Ei= .00 |
746 |
fcA = 0.685 fctA = 369 |
fcA = 0.685 fctA = 369 |
747 |
fcb = 0.315 fctb = 3285 |
fcb = 0.315 fctb = 3285 |
748 |
fcc = 1.0 fctc = 6667 } |
fcc = 1.0 fctc = 6667 } |
749 |
G210f: I-C3H7 + H + M9 -> C3H8 + M9 { A = 1.70E+58 n =-12.08 E = 47.13 |
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 |
Ai= 2.40E+13 ni= .00 Ei= .00 |
751 |
fcA = 0.502 fctA = 1314 |
fcA = 0.502 fctA = 1314 |
752 |
fcb = 0.498 fctb = 1314 |
fcb = 0.498 fctb = 1314 |
753 |
fcc = 1.0 fctc = 50000 } |
fcc = 1.0 fctc = 50000 } |
754 |
|
|
755 |
# Oehlschlaeger et al. 2005 |
# Oehlschlaeger et al. 2005 |
756 |
G211f: C3H8 + M9 -> C2H5 + CH3 + M9 { A = 5.64E+74 n =-15.74 E = 413.04 |
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 |
Ai= 1.29E+37 ni= -5.84 Ei= 407.47 |
758 |
fcA = 0.69 fctA = 50 |
fcA = 0.69 fctA = 50 |
759 |
fcb = 0.31 fctb = 3000 |
fcb = 0.31 fctb = 3000 |
760 |
fcc = 1.0 fctc = 9000 } |
fcc = 1.0 fctc = 9000 } |
761 |
# Carstensen & Dean 2009 |
# Carstensen & Dean 2009 |
762 |
G212f: C3H8 + H -> N-C3H7 + H2 { A = 9.36E+07 n = 1.97 E = 34.31 } |
G217f: C3H8 + H -> N-C3H7 + H2 { A = 9.36E+07 n = 1.97 E = 34.31 } |
763 |
G213f: C3H8 + H -> I-C3H7 + H2 { A = 7.60E+07 n = 1.86 E = 23.43 } |
G218f: C3H8 + H -> I-C3H7 + H2 { A = 7.60E+07 n = 1.86 E = 23.43 } |
764 |
|
|
765 |
G214f: C3H8 + O -> N-C3H7 + OH { A = 1.90E+05 n = 2.68 E = 15.55 } |
G219f: C3H8 + O -> N-C3H7 + OH { A = 1.90E+05 n = 2.68 E = 15.55 } |
766 |
G215f: C3H8 + O -> I-C3H7 + OH { A = 4.76E+04 n = 2.71 E = 08.81 } |
G220f: C3H8 + O -> I-C3H7 + OH { A = 4.76E+04 n = 2.71 E = 8.81 } |
767 |
|
|
768 |
# Sivaramkrishnan, Srinivasan, Su, Michael 2009 |
# Sivaramkrishnan, Srinivasan, Su, Michael 2009 |
769 |
G216f: C3H8 + OH -> N-C3H7 + H2O { A = 5.15E+03 n = 2.94 E = -1.75 } |
G221f: C3H8 + OH -> N-C3H7 + H2O { A = 5.15E+03 n = 2.94 E = -1.75 } |
770 |
G217f: C3H8 + OH -> I-C3H7 + H2O { A = 1.81E+05 n = 2.44 E = -2.24 } |
G222f: C3H8 + OH -> I-C3H7 + H2O { A = 1.81E+05 n = 2.44 E = -2.24 } |
771 |
|
|
772 |
G218f: C3H8 + CH3 -> N-C3H7 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 } |
G223f: C3H8 + CH3 -> N-C3H7 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 } |
773 |
G219f: C3H8 + CH3 -> I-C3H7 + CH4 { A = 1.51E+00 n = 3.46 E = 29.93 } |
G224f: C3H8 + CH3 -> I-C3H7 + CH4 { A = 1.51E+00 n = 3.46 E = 29.93 } |
774 |
G220f: C3H8 + HO2 -> N-C3H7 + H2O2 { A = 4.76E+04 n = 2.55 E = 69.00 } |
G225f: C3H8 + HO2 -> N-C3H7 + H2O2 { A = 4.76E+04 n = 2.55 E = 69.00 } |
775 |
G221f: C3H8 + HO2 -> I-C3H7 + H2O2 { A = 9.63E+03 n = 2.60 E = 58.20 } |
G226f: C3H8 + HO2 -> I-C3H7 + H2O2 { A = 9.63E+03 n = 2.60 E = 58.20 } |
776 |
|
|
777 |
|
|
778 |
|
|
788 |
# Propynylidene |
# Propynylidene |
789 |
# ------------- |
# ------------- |
790 |
|
|
791 |
R005f: C3H2 + O -> C3H2O { A = 1.36E+14 n = .00 E = .00 } |
# 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 } |
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 } |
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 } |
R008f: C3H2 + CH -> C4H2 + H { A = 5.00E+13 n = .00 E = .00 } |
812 |
R013f: C3H2O + H -> C2H2 + HCO { A = 3.46E+12 n = 0.44 E = 22.86 } |
R013f: C3H2O + H -> C2H2 + HCO { A = 3.46E+12 n = 0.44 E = 22.86 } |
813 |
|
|
814 |
# Taken from CH3CHO |
# Taken from CH3CHO |
815 |
R014 : C3H2O + H -> C2H + CO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 } |
R014 : C3H2O + H -> C2H + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 } |
816 |
R015 : C3H2O + O -> C2H + CO + OH { A = 2.92E+12 n = .00 E = 7.57 } |
R015 : C3H2O + O -> C2H + CO + OH { A = 1.95E+13 n = .00 E = 14.81 } |
817 |
R016 : C3H2O + O2 -> C2H + CO + HO2 { A = 3.01E+13 n = .00 E = 163.80 } |
R016 : C3H2O + OH -> C2H + CO + H2O { A = 9.10E+05 n = 2.11 E = -7.06 } |
818 |
R017 : C3H2O + OH -> C2H + CO + H2O { A = 2.34E+10 n = .73 E = -4.66 } |
R017 : C3H2O + O2 -> C2H + CO + HO2 { A = 5.00E+13 n = .00 E = 167.36 } |
819 |
R018 : C3H2O + HO2 -> C2H + CO + H2O2 { A = 3.01E+12 n = .00 E = 49.89 } |
R018 : C3H2O + HO2 -> C2H + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 } |
820 |
R019 : C3H2O + CH3 -> C2H + CO + CH4 { A = 2.72E+06 n = 1.77 E = 24.77 } |
R019 : C3H2O + CH3 -> C2H + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 } |
821 |
|
|
822 |
|
|
823 |
# Propargyl radical |
# Propargyl radical |
871 |
R038f: C3H3 + T-CH2 -> C4H4 + H { A = 5.00E+13 n = .00 E = .00 } |
R038f: C3H3 + T-CH2 -> C4H4 + H { A = 5.00E+13 n = .00 E = .00 } |
872 |
|
|
873 |
|
|
874 |
# Propyne & Allene |
# Allene |
875 |
# ---------------- |
# ------ |
876 |
|
|
877 |
# Thiesemann, Clifford, Taatjes, Klippenstein 2001 |
# Thiesemann, Clifford, Taatjes, Klippenstein 2001 |
878 |
# Zhang, Maksyutenko, Kaiser 2012 |
# Zhang, Maksyutenko, Kaiser 2012 |
879 |
R200f: C2H4 + CH -> A-C3H4 + H { A = 9.98E+14 n = -0.31 E = .00 } |
R039f: C2H4 + CH -> A-C3H4 + H { A = 9.98E+14 n = -0.31 E = .00 } |
880 |
|
|
881 |
# Miller & Klippenstein 2003 (1bar) |
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
882 |
R039f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 } |
# 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 |
# Giri, Fernandes, Bentz, Hippler, Olzmann 2011 |
888 |
R040f: P-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 } |
R040f: A-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 } |
|
R041f: A-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 } |
|
889 |
|
|
890 |
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
# Same as for C2H4 |
891 |
# Refitted 800K-2500K - 1bar |
R044f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 } |
892 |
R042f: A-C3H4 + H -> C2H2 + CH3 { A = 8.95E+13 n = -0.02 E = 47.07 } |
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 |
# Sheen, Rosado-Reyes, Tsang 2013 |
# Liu, Maluc, Jonah 1988 |
901 |
R043f: C2H2 + CH3 -> P-C3H4 + H { A = 1.48E+11 n = 0.60 E = 59.86 } |
R049f: A-C3H4 + OH -> CH2CO + CH3 { A = 4.03E+12 n = .00 E = -0.83 } |
|
R044f: P-C3H4 + H -> A-C3H4 + H { A = 1.58E+18 n = -1.00 E = 50.72 } |
|
902 |
|
|
|
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
|
|
# P=1bar |
|
|
R045f: A-C3H4 + H -> A-C3H5 { A = 2.01E+49 n =-10.77 E = 82.10 } |
|
|
R046f: A-C3H4 + H -> T-C3H5 { A = 6.70E+42 n =-12.46 E = 68.45 } |
|
|
R047f: P-C3H4 + H -> T-C3H5 { A = 8.83E+52 n =-12.36 E = 68.81 } |
|
|
R048f: P-C3H4 + H -> S-C3H5 { A = 1.53E+49 n =-11.97 E = 59.18 } |
|
903 |
|
|
904 |
# 1/2 the rate for C2H6 |
# Propyne |
905 |
R049f: P-C3H4 + H -> C3H3 + H2 { A = 8.50E+04 n = 2.70 E = 24.02 } |
# ------- |
|
R050f: P-C3H4 + O -> C3H3 + OH { A = 1.59E+01 n = 3.80 E = 13.10 } |
|
|
R051f: P-C3H4 + OH -> C3H3 + H2O { A = 8.05E+05 n = 2.22 E = 3.10 } |
|
|
R052f: P-C3H4 + CH3 -> C3H3 + CH4 { A = 1.73E+01 n = 3.44 E = 43.47 } |
|
|
R053f: P-C3H4 + HO2 -> C3H3 + H2O2 { A = 1.30E+02 n = 3.37 E = 66.58 } |
|
906 |
|
|
907 |
# Same as for C2H4 |
# Miller & Klippenstein 2003 (1bar) |
908 |
R054f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 } |
R050f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 } |
|
R055f: A-C3H4 + OH -> C3H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 } |
|
|
R056f: A-C3H4 + CH3 -> C3H3 + CH4 { A = 2.27E+05 n = 2.00 E = 38.49 } |
|
|
R057f: A-C3H4 + HO2 -> C3H3 + H2O2 { A = 9.76E+10 n = 0.12 E = 97.78 } |
|
|
|
|
|
# Nguyen, Peeters & Vereecken 2006 |
|
|
# Total rate assigned |
|
|
R058f: A-C3H4 + O -> CH2CO + T-CH2 { A = 9.63E+06 n = 2.05 E = 0.75 } |
|
|
|
|
|
# Adapted from C2H2+O |
|
|
# Zhao, Wu, Zhao et al. 2009 - Products |
|
|
R059f: P-C3H4 + O -> C2H4 + CO { A = 3.70E+09 n = 1.28 E = 10.34 } |
|
909 |
|
|
910 |
# From C2H2 + OH |
# Sheen, Rosado-Reyes, Tsang 2013 |
911 |
R060f: P-C3H4 + OH -> CH2CO + CH3 { A = 2.10E+01 n = 3.22 E = -1.76 } |
R051f: C2H2 + CH3 -> P-C3H4 + H { A = 1.48E+11 n = 0.60 E = 59.86 } |
912 |
R061f: P-C3H4 + OH -> C2H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } |
R052f: P-C3H4 + H -> A-C3H4 + H { A = 1.58E+18 n = -1.00 E = 50.72 } |
913 |
|
|
914 |
R062f: A-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 } |
# Miller, Senosiain, Klippenstein, Georgievskii 2008 - P=1bar |
915 |
R063f: P-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 } |
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 |
# Liu, Maluc, Jonah 1988 |
# Giri, Fernandes, Bentz, Hippler, Olzmann 2011 |
919 |
R064f: A-C3H4 + OH -> CH2CO + CH3 { A = 4.03E+12 n = .00 E = -0.83 } |
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 |
# Propenal |
942 |
R065f: C2H3 + HCO -> C2H3CHO { A = 1.80E+13 n = .00 E = .00 } |
R065f: C2H3 + HCO -> C2H3CHO { A = 1.80E+13 n = .00 E = .00 } |
943 |
|
|
944 |
# Baulch et al. 2005 - adapted from CH3CHO |
# Baulch et al. 2005 - adapted from CH3CHO |
945 |
R066 : C2H3CHO + H -> C2H3 + CO + H2 { A = 4.09E+09 n = 1.16 E = 10.06 } |
R066 : C2H3CHO + H -> C2H3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 } |
946 |
R067 : C2H3CHO + O -> C2H3 + CO + OH { A = 5.84E+12 n = .00 E = 7.57 } |
R067 : C2H3CHO + O -> C2H3 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 } |
947 |
R068 : C2H3CHO + OH -> C2H3 + CO + H2O { A = 2.89E+08 n = 1.35 E = -6.58 } |
R068 : C2H3CHO + OH -> C2H3 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 } |
948 |
R069 : C2H3CHO + HO2 -> C2H3 + CO + H2O2 { A = 4.09E+04 n = 2.50 E = 42.69 } |
R069 : C2H3CHO + HO2 -> C2H3 + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 } |
949 |
R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 3.49E-08 n = 6.21 E = 6.82 } |
R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 10.10 } |
|
|
|
950 |
|
|
|
# Allyl radicals |
|
|
# -------------- |
|
951 |
|
|
952 |
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
# Allyl radical |
953 |
# Refitted 800K-2500K - P=1bar |
# ------------- |
|
R071f: C2H2 + CH3 -> S-C3H5 { A = 7.45E+43 n =-10.13 E = 77.50 } |
|
954 |
|
|
955 |
# Davis, Law, Wang 1999 (1bar) |
# Stoliarov et al. 2002 - 1.33bar |
956 |
R072f: A-C3H5 -> T-C3H5 { A = 7.06E+56 n =-14.08 E = 317.43 } |
R071f: C2H3 + CH3 -> A-C3H5 + H { A = 1.93E+18 n = -1.25 E = 32.09 } |
|
R073f: A-C3H5 -> S-C3H5 { A = 5.00E+51 n =-13.02 E = 306.69 } |
|
|
R074f: T-C3H5 -> S-C3H5 { A = 1.50E+48 n =-12.71 E = 225.52 } |
|
957 |
|
|
958 |
# Klippenstein, Harding, Georgievskii, Miller 2008 |
# Klippenstein, Harding, Georgievskii, Miller 2008 |
959 |
# Fitted 400K-2500K |
# Fitted 400K-2500K |
960 |
R075f: A-C3H5 + H -> A-C3H4 + H2 { A = 9.56E+03 n = 2.80 E = 13.77 } |
R072f: A-C3H5 + H -> A-C3H4 + H2 { A = 9.56E+03 n = 2.80 E = 13.77 } |
961 |
|
|
962 |
# Tsang 1991 |
# Tsang 1991 |
963 |
R076f: A-C3H5 + OH -> A-C3H4 + H2O { A = 6.03E+12 n = .00 E = .00 } |
R073f: A-C3H5 + OH -> A-C3H4 + H2O { A = 6.03E+12 n = .00 E = .00 } |
964 |
R077f: A-C3H5 + CH3 -> A-C3H4 + CH4 { A = 3.01E+12 n = -0.32 E = -0.55 } |
R074f: A-C3H5 + CH3 -> A-C3H4 + CH4 { A = 3.01E+12 n = -0.32 E = -0.55 } |
965 |
R078f: A-C3H5 + C2H3 -> A-C3H4 + C2H4 { A = 2.41E+12 n = .00 E = .00 } |
R075f: A-C3H5 + C2H3 -> A-C3H4 + C2H4 { A = 2.41E+12 n = .00 E = .00 } |
966 |
R079f: A-C3H5 + C2H5 -> A-C3H4 + C2H6 { A = 9.64E+11 n = .00 E = -0.55 } |
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 |
# Lee & Bozzelli 2005 |
977 |
R081f: A-C3H5 + O2 -> A-C3H4 + HO2 { A = 2.06E+04 n = 2.19 E = 73.60 } |
R080f: A-C3H5 + O2 -> A-C3H4 + HO2 { A = 2.06E+04 n = 2.19 E = 73.60 } |
978 |
R082f: A-C3H5 + O2 -> C2H3CHO + OH { A = 3.36E+05 n = 1.81 E = 80.29 } |
R081f: A-C3H5 + O2 -> C2H3CHO + OH { A = 3.36E+05 n = 1.81 E = 80.29 } |
979 |
R083 : A-C3H5 + O2 -> C2H2 + CH2O + OH { A = 9.71E+20 n = -2.70 E = 104.52 } |
R082 : A-C3H5 + O2 -> C2H2 + CH2O + OH { A = 9.71E+20 n = -2.70 E = 104.52 } |
980 |
R084f: A-C3H5 + O2 -> CH2CHO + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 } |
R083f: A-C3H5 + O2 -> CH2CHO + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 } |
981 |
|
|
|
# Estimated from C2H5+O |
|
|
# Park, lee, Choi 2003 - Products |
|
|
R085f: A-C3H5 + O -> C2H3CHO + H { A = 3.17E+13 n = 0.03 E = -1.65 } |
|
|
|
|
|
R086 : A-C3H5 + OH -> C2H3CHO + H2 { A = 4.20E+32 n = -5.16 E = 126.05 } |
|
|
R087f: A-C3H5 + HCO -> C3H6 + CO { A = 6.00E+13 n = .00 E = .00 } |
|
|
R088f: A-C3H5 + HO2 -> C3H6 + O2 { A = 2.66E+12 n = .00 E = .00 } |
|
982 |
# From A1CH2+HO2 |
# From A1CH2+HO2 |
983 |
R089f: A-C3H5 + HO2 -> C3H5O + OH { A = 1.19E+09 n = 1.03 E = -9.41 } |
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 |
R090f: T-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 } |
# From C2H3 |
990 |
R091f: T-C3H5 + O -> CH3 + CH2CO { A = 6.00E+13 n = .00 E = .00 } |
R085f: T-C3H5 + H -> P-C3H4 + H2 { A = 3.00E+13 n = .00 E = .00 } |
991 |
R092 : T-C3H5 + OH -> CH3 + CH2CO + H { A = 5.00E+12 n = .00 E = .00 } |
R086f: T-C3H5 + OH -> P-C3H4 + H2O { A = 5.00E+12 n = .00 E = .00 } |
992 |
R093 : T-C3H5 + HO2 -> CH3 + CH2CO + OH { A = 2.00E+13 n = .00 E = .00 } |
R087f: T-C3H5 + O2 -> P-C3H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
993 |
R094f: T-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 } |
R088f: T-C3H5 + CH3 -> P-C3H4 + CH4 { A = 9.03E+12 n = .00 E = -3.20 } |
994 |
R095f: T-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 } |
|
995 |
|
# From C2H5 |
996 |
R096f: S-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 } |
R089f: T-C3H5 + H -> A-C3H4 + H2 { A = 2.00E+12 n = .00 E = .00 } |
997 |
R097f: S-C3H5 + O -> C2H4 + HCO { A = 6.00E+13 n = .00 E = .00 } |
R090f: T-C3H5 + OH -> A-C3H4 + H2O { A = 2.41E+13 n = .00 E = .00 } |
998 |
R098 : S-C3H5 + OH -> C2H4 + HCO + H { A = 5.00E+12 n = .00 E = .00 } |
R091f: T-C3H5 + O2 -> A-C3H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } |
999 |
R099 : S-C3H5 + HO2 -> C2H4 + HCO + OH { A = 2.00E+13 n = .00 E = .00 } |
R092f: T-C3H5 + CH3 -> A-C3H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 } |
1000 |
R100f: S-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 } |
|
1001 |
R101f: S-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 } |
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 |
# Adapted from C2H5/C2H3+O2 |
|
1004 |
R102f: T-C3H5 + O2 -> A-C3H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } |
# Adapted from C2H3+O2 (both reactions lumped) |
1005 |
R103f: T-C3H5 + O2 -> P-C3H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
R095 : T-C3H5 + O2 -> CH2O + CH3 + CO { A = 8.72E+16 n = -1.49 E = 3.66 } |
1006 |
R104f: S-C3H5 + O2 -> P-C3H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
|
1007 |
R105 : T-C3H5 + O2 -> CH3 + CO + CH2O { A = 4.58E+16 n = -1.39 E = 4.25 } |
|
1008 |
R106f: S-C3H5 + O2 -> CH3CHO + HCO { A = 4.58E+16 n = -1.39 E = 4.25 } |
# 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 |
# Propanone |
1029 |
# --------- |
# --------- |
1030 |
|
|
1031 |
# NC7 path from LLNL |
# NC7 path from LLNL |
1032 |
R107f: C3H5O -> C2H3CHO + H { A = 1.00E+14 n = .00 E = 121.75 } |
R105f: C3H5O -> C2H3CHO + H { A = 1.00E+14 n = .00 E = 121.75 } |
1033 |
R108f: C3H5O -> C2H3 + CH2O { A = 2.03E+12 n = 0.09 E = 98.58 } |
R106f: C3H5O -> C2H3 + CH2O { A = 2.03E+12 n = 0.09 E = 98.58 } |
1034 |
R109f: C3H5O + O2 -> C2H3CHO + HO2 { A = 1.00E+12 n = .00 E = 25.10 } |
R107f: C3H5O + O2 -> C2H3CHO + HO2 { A = 1.00E+12 n = .00 E = 25.10 } |
1035 |
|
|
1036 |
|
|
1037 |
# Propene |
# Propene |
1038 |
# ------- |
# ------- |
|
# A -> 60%-85% C2H6; S -> 20%-50% C2H4; T -> 35% C2H4 |
|
1039 |
|
|
1040 |
# Stoliarov et al. 2002 |
# High pressure limit (backward rate) |
1041 |
# Rates fitted at 1.33 bar - 500K to 2400K |
# -> Harding, Klippenstein, & Georgievskii 2007 |
1042 |
R110f: C3H6 -> C2H3 + CH3 { A = 4.04E+42 n = -7.67 E = 467.90 } |
# Fall-off |
1043 |
R111f: C2H3 + CH3 -> A-C3H5 + H { A = 1.93E+18 n = -1.25 E = 32.09 } |
# -> Hung, Tsai, Matsui, Wang, Miyoshi 2015 (1atm) |
1044 |
|
# -> Stoliarov et al. 2002 (20% higher) |
1045 |
# Harding, Klippenstein, & Georgievskii 2007 |
R108f: C3H6 -> A-C3H5 + H { A = 3.87E+57 n =-12.22 E = 476.14 } |
1046 |
# -> High pressure limit |
R109f: C3H6 -> C2H3 + CH3 { A = 9.20E+70 n =-15.96 E = 537.86 } |
1047 |
# Stoliarov et al. 2002 |
R110f: C3H6 -> H2C2 + CH4 { A = 4.61E+68 n =-15.76 E = 522.21 } |
|
# -> Fall-off at 1.33bar - 900K to 3000K |
|
|
R112f: A-C3H5 + H -> C3H6 { A = 5.93E+54 n =-11.76 E = 98.53 } |
|
1048 |
|
|
1049 |
# Miller & Klippenstein 2013 |
# Miller & Klippenstein 2013 |
1050 |
# Refitted at P=1bar |
# Refitted at P=1bar |
1051 |
R113f: C3H6 + H -> C2H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.72 } |
R114f: C3H6 + H -> C2H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.73 } |
1052 |
R114f: C3H6 + H -> A-C3H5 + H2 { A = 1.42E+04 n = 2.82 E = 14.23 } |
R115f: C3H6 + H -> A-C3H5 + H2 { A = 6.03E+05 n = 2.39 E = 18.79 } |
1053 |
R115f: C3H6 + H -> S-C3H5 + H2 { A = 8.34E+02 n = 3.25 E = 50.86 } |
R116f: C3H6 + H -> S-C3H5 + H2 { A = 8.58E+02 n = 3.25 E = 50.90 } |
1054 |
R116f: C3H6 + H -> T-C3H5 + H2 { A = 1.49E+02 n = 3.38 E = 37.28 } |
R117f: C3H6 + H -> T-C3H5 + H2 { A = 1.49E+02 n = 3.38 E = 37.28 } |
1055 |
|
|
|
# Zador, Jasper, Miller 2009 |
|
1056 |
# Vasu, Hong, Davidson, Hanson 2010 |
# Vasu, Hong, Davidson, Hanson 2010 |
1057 |
R117f: C3H6 + OH -> A-C3H5 + H2O { A = 9.00E+04 n = 2.59 E = 1.74 } |
# Badra, Khaled, Raj Giri, Farooq 2015 |
1058 |
R118f: C3H6 + OH -> S-C3H5 + H2O { A = 3.67E+03 n = 2.89 E = 8.05 } |
R118f: C3H6 + OH -> A-C3H5 + H2O { A = 4.19E+13 n = .00 E = 19.46 } |
1059 |
R119f: C3H6 + OH -> T-C3H5 + H2O { A = 4.67E+04 n = 2.47 E = 7.31 } |
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 |
# Adapted from C2H4 - To be revised later |
|
1062 |
R120f: C3H6 + O -> CH2CHO + CH3 { A = 5.09E+07 n = 1.66 E = 2.75 } |
# Cavallotti, Leonori, Balucani et al. 2014 |
1063 |
R121f: C3H6 + O -> C2H5 + HCO { A = 1.95E+08 n = 1.36 E = 3.71 } |
# CH3CH replaced by C2H4 - 1bar |
1064 |
R122 : C3H6 + O -> C2H3CHO + 2H { A = 3.83E+09 n = 0.88 E = 4.77 } |
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) |
# Rate from C3H8 + X (x0.5) |
|
R123f: C3H6 + O -> A-C3H5 + OH { A = 9.95E+04 n = 2.68 E = 15.55 } |
|
1069 |
R124f: C3H6 + HO2 -> A-C3H5 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 } |
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 } |
R125f: C3H6 + CH3 -> A-C3H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 } |
1071 |
|
|
1072 |
# From C2H4 |
# From C2H4 |
1073 |
R126f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 1.14E+05 n = 2.00 E = 38.49 } |
R126f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 } |
1074 |
R127f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 5.68E+05 n = 2.00 E = 38.49 } |
R127f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 } |
|
|
|
|
|
|
|
# Hexadiyene |
|
|
# ---------- |
|
|
|
|
|
# Lynch, Annesley, Aul, Yang, Tranter 2013 |
|
|
R128f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6 { A = 7.50E+11 n = .00 E = .00 } |
|
|
# Matsugi, Suma, Miyoshi 2011 |
|
|
R129 : A-C3H5 + A-C3H5 -> C6H10 { A = 3.18E+13 n = -0.24 E = -2.46 } |
|
|
|
|
|
# From C3H8 (x2) |
|
|
R130 : C6H10 + H -> C6H9 + H2 { A = 1.52E+08 n = 1.86 E = 23.43 } |
|
|
R131 : C6H10 + O -> C6H9 + OH { A = 9.52E+04 n = 2.71 E = 8.81 } |
|
|
R132 : C6H10 + OH -> C6H9 + H2O { A = 3.62E+05 n = 2.44 E = -2.24 } |
|
|
R133 : C6H10 + CH3 -> C6H9 + CH4 { A = 3.02E+00 n = 3.46 E = 29.93 } |
|
|
R134 : C6H10 + HO2 -> C6H9 + H2O2 { A = 1.93E+04 n = 2.60 E = 58.20 } |
|
|
|
|
|
# From C3H6 (x2) |
|
|
R135 : C6H10 + H -> C4H7 + C2H4 { A = 5.34E+12 n = 0.47 E = 22.72 } |
|
|
|
|
|
|
|
|
# Hexadiyenyl radical |
|
|
# ------------------- |
|
|
|
|
|
# From C2H5 |
|
|
R136 : C6H9 + O -> C2H3CHO + A-C3H5 { A = 3.17E+13 n = 0.03 E = -1.65 } |
|
|
R137 : C6H9 + HO2 -> C2H3CHO + A-C3H5 + OH { A = 3.10E+13 n = .00 E = .00 } |
|
|
|
|
|
# From LLNL |
|
|
R138 : C6H9 -> C4H6 + C2H3 { A = 2.50E+13 n = .00 E = 188.28 } |
|
1075 |
|
|
1076 |
|
|
1077 |
|
|
1083 |
# # |
# # |
1084 |
#==========================================================================# |
#==========================================================================# |
1085 |
|
|
|
|
|
1086 |
# Diacetylene |
# Diacetylene |
1087 |
# ----------- |
# ----------- |
1088 |
|
|
1089 |
# From C2H |
# From C2H |
1090 |
H01 : C4H + O2 -> C2H + 2CO { A = 1.00E+13 n = .00 E = -3.16 } |
H01 : C4H + O2 -> C2H + 2CO { A = 1.00E+13 n = .00 E = -3.16 } |
1091 |
|
|
1092 |
# HT backward rate (1900K) as Frank, Just 1980 |
H02f: C4H2 -> C4H + H { A = 2.20E+14 n = .00 E = 487.85 } |
1093 |
# Xu, Braun-Unkhoff, Naumann, Frank 2007 |
H03f: C4H2 + H -> C4H + H2 { A = 2.00E+14 n = .00 E = 108.78 } |
|
H02f: C4H + H -> C4H2 { A = 3.00E+14 n = .00 E = .00 } |
|
|
|
|
|
# Adapted from C2H2 |
|
|
H03f: C4H2 + H -> C4H + H2 { A = 3.20E+09 n = 1.80 E = 125.97 } |
|
|
|
|
|
# Estimated |
|
|
H04f: C2H + C2H -> C4H2 { A = 1.00E+14 n = .00 E = .00 } |
|
1094 |
|
|
1095 |
# Ceursters, Nguyen, Peeters, Nguyen 2000 |
# Ceursters, Nguyen, Peeters, Nguyen 2000 |
1096 |
H05f: C2H2 + C2H -> C4H2 + H { A = 7.80E+13 n = .00 E = .00 } |
H04f: C2H2 + C2H -> C4H2 + H { A = 7.80E+13 n = .00 E = .00 } |
|
|
|
|
# From P-C3H4 (x2) |
|
|
H06 : C4H2 + O2 -> C2H + CO + HCO { A = 8.00E+14 n = .00 E = 175.43 } |
|
|
|
|
|
# Mitchell, Brunning, Payne, Stief 1988 |
|
|
# Rate about x10 that of C2H2 at 298K |
|
|
# TO BE REVISED |
|
|
H07f: C4H2 + O -> C3H2 + CO { A = 3.70E+09 n = 1.28 E = 10.34 } |
|
1097 |
|
|
1098 |
# Klippenstein & Miller 2005 |
# Klippenstein & Miller 2005 |
1099 |
# Refitted Rate & TROE form |
# Refitted Rate & TROE form |
1100 |
H08f: C4H2 + H + M9 -> I-C4H3 + M9 { Ai= 4.31E+10 ni= 1.16 Ei= 7.33 |
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 |
A = 2.30E+45 n = -8.10 E = 10.49 |
1102 |
fcA = 0.901 fctA = 12.5 |
fcA = 0.901 fctA = 12.5 |
1103 |
fcB = 0.099 fctB = 10000 |
fcB = 0.099 fctB = 10000 |
1104 |
fcc = 1.0 fctc = 6674 } |
fcc = 1.0 fctc = 6674 } |
1105 |
H09f: C4H2 + H -> N-C4H3 { A = 1.37E+39 n = -7.87 E = 64.61 } |
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 |
# Senosiain, Klippenstein & Miller 2007 |
1112 |
H10f: C4H2 + OH -> C4H + H2O { A = 9.15E+09 n = 1.03 E = 90.99 } |
H10f: C4H2 + OH -> C4H + H2O { A = 9.15E+09 n = 1.03 E = 90.99 } |
1117 |
# Ethynylketene |
# Ethynylketene |
1118 |
# ------------- |
# ------------- |
1119 |
|
|
1120 |
# From C4H2+H/OH (HPLx0.5) |
H13f: C4H2O + H -> C2H2 + HCCO { A = 5.00E+13 n = .00 E = 12.55 } |
1121 |
H13f: C4H2O + H -> C2H2 + HCCO { A = 6.85E+38 n = -7.87 E = 64.61 } |
H14f: C4H2O + O -> C3H2 + CO2 { A = 1.00E+13 n = .00 E = .00 } |
1122 |
H14f: C4H2O + OH -> CH2CO + HCCO { A = 1.53E+11 n = 0.47 E = -1.95 } |
H15f: C4H2O + OH -> CH2CO + HCCO { A = 1.00E+07 n = 2.00 E = 8.37 } |
1123 |
|
|
1124 |
|
|
1125 |
# C4H3 radicals |
# C4H3 radicals |
1126 |
# ------------- |
# ------------- |
1127 |
|
|
1128 |
# Wang & Frenklach 1994 ?? |
# Wang 1992 ?? |
1129 |
H15f: N-C4H3 -> I-C4H3 { A = 4.10E+43 n = -9.50 E = 221.75 } |
H16f: N-C4H3 -> I-C4H3 { A = 4.10E+43 n = -9.50 E = 221.75 } |
1130 |
H16f: N-C4H3 + H -> I-C4H3 + H { A = 2.50E+20 n = -1.67 E = 45.19 } |
H17f: N-C4H3 + H -> I-C4H3 + H { A = 2.50E+20 n = -1.67 E = 45.19 } |
1131 |
H17f: N-C4H3 + H -> C4H4 { A = 2.00E+47 n =-10.26 E = 54.68 } |
H18f: N-C4H3 + H -> C4H4 { A = 2.00E+47 n =-10.26 E = 54.69 } |
1132 |
H18f: I-C4H3 + H -> C4H4 { A = 3.40E+43 n = -9.01 E = 50.71 } |
H19f: I-C4H3 + H -> C4H4 { A = 3.40E+43 n = -9.01 E = 50.71 } |
1133 |
H19f: N-C4H3 + H -> C2H2 + H2C2 { A = 6.30E+25 n = -3.34 E = 41.88 } |
H20f: N-C4H3 + H -> C2H2 + H2C2 { A = 6.30E+25 n = -3.34 E = 41.90 } |
1134 |
H20f: I-C4H3 + H -> C2H2 + H2C2 { A = 2.80E+23 n = -2.55 E = 45.10 } |
H21f: I-C4H3 + H -> C2H2 + H2C2 { A = 2.80E+23 n = -2.55 E = 45.10 } |
1135 |
|
|
1136 |
# From C2H3+X |
# From C2H3 |
1137 |
H21f: N-C4H3 + H -> C4H2 + H2 { A = 1.50E+13 n = .00 E = .00 } |
H22f: N-C4H3 + H -> C4H2 + H2 { A = 1.50E+13 n = .00 E = .00 } |
1138 |
H22f: I-C4H3 + H -> C4H2 + H2 { A = 3.00E+13 n = .00 E = .00 } |
H23f: I-C4H3 + H -> C4H2 + H2 { A = 3.00E+13 n = .00 E = .00 } |
1139 |
H23f: N-C4H3 + OH -> C4H2 + H2O { A = 2.50E+12 n = .00 E = .00 } |
H24f: N-C4H3 + OH -> C4H2 + H2O { A = 2.50E+12 n = .00 E = .00 } |
1140 |
H24f: I-C4H3 + OH -> C4H2 + H2O { A = 5.00E+12 n = .00 E = .00 } |
H25f: I-C4H3 + OH -> C4H2 + H2O { A = 5.00E+12 n = .00 E = .00 } |
1141 |
H25f: N-C4H3 + O2 -> C4H2 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
H26f: N-C4H3 + O2 -> C4H2 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
1142 |
H26f: I-C4H3 + O2 -> C4H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
H27f: I-C4H3 + O2 -> C4H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
1143 |
|
|
1144 |
H27f: I-C4H3 + O -> CH2CO + C2H { A = 2.00E+13 n = .00 E = .00 } |
H28f: N-C4H3 + O -> C2H2 + HCCO { A = 1.03E+13 n = 0.21 E = -1.79 } |
1145 |
H28f: I-C4H3 + O2 -> HCCO + CH2CO { A = 1.63E+11 n = .00 E = -7.53 } |
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 } |
|
# From C3H3 + O2 |
|
|
H29f: I-C4H3 + O2 -> HCO + C2H2 + CO { A = 1.70E+05 n = 1.70 E = 6.28 } |
|
1147 |
|
|
1148 |
|
|
1149 |
# Vinylacetylene |
# 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 |
# Decomposition of C4H4 revisited |
1156 |
# Problem for diffusion flamelets with C2H2+H2C2 |
# Problem for diffusion flamelets with C2H2+H2C2 |
1157 |
H30f: C2H3 + C2H -> C4H4 { A = 1.00E+14 n = .00 E = .00 } |
#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 } |
#H31f: C2H4 + C2H -> C4H4 + H { A = 1.20E+13 n = .00 E = .00 } |
1159 |
|
|
1160 |
# Miller, Klippenstein & Robertson 2000 |
# Miller, Klippenstein & Robertson 2000 |
1161 |
H32f: C2H3 + C2H2 -> C4H4 + H { A = 1.32E+12 n = 0.16 E = 34.78 } |
H33f: C2H3 + C2H2 -> C4H4 + H { A = 1.32E+12 n = 0.16 E = 34.78 } |
1162 |
|
|
1163 |
# Adapted from C2H4 - 3kcal |
# Adapted from C2H4 - 3kcal |
1164 |
H33f: C4H4 + H -> N-C4H3 + H2 { A = 1.27E+05 n = 2.75 E = 48.74 } |
H34f: C4H4 + H -> N-C4H3 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 } |
1165 |
H34f: C4H4 + H -> I-C4H3 + H2 { A = 6.35E+04 n = 2.75 E = 36.19 } |
H35f: C4H4 + H -> I-C4H3 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 } |
1166 |
H35f: C4H4 + OH -> N-C4H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 } |
H36f: C4H4 + OH -> N-C4H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 } |
1167 |
H36f: C4H4 + OH -> I-C4H3 + H2O { A = 1.12E+04 n = 2.75 E = -3.28 } |
H37f: C4H4 + OH -> I-C4H3 + H2O { A = 1.12E+04 n = 2.75 E = -3.28 } |
1168 |
H37f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 1.14E+05 n = 2.00 E = 38.49 } |
H38f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 } |
1169 |
H38f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 5.68E+04 n = 2.00 E = 25.94 } |
H39f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 } |
1170 |
|
|
1171 |
# From C2H2 |
# From C2H4 |
1172 |
H39f: C4H4 + O -> C2H3 + HCCO { A = 3.70E+09 n = 1.28 E = 10.34 } |
H40f: C4H4 + O -> C3H3 + HCO { A = 6.00E+08 n = 1.45 E = -3.60 } |
|
# From C2H4 (x1/2) |
|
|
H40f: C4H4 + O -> C3H2 + CH2O { A = 3.58E+04 n = 2.47 E = 3.89 } |
|
|
H41f: C4H4 + O -> C3H3 + HCO { A = 1.95E+08 n = 1.36 E = 3.71 } |
|
1173 |
|
|
1174 |
H42f: C4H4 + OH -> CH2CO + C2H3 { A = 2.10E+01 n = 3.22 E = -1.76 } |
# From C2H2 |
1175 |
H43f: C4H4 + OH -> A-C3H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } |
#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 |
# Hexatriyne & Octotetrayne |
1181 |
|
|
1182 |
# Reactions of C6H2 & C8H2 |
# Reactions of C6H2 & C8H2 |
1183 |
# Ceursters, Nguyen, Peeters, Nguyen 2000 |
# Ceursters, Nguyen, Peeters, Nguyen 2000 |
1184 |
H44f: C4H2 + C2H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 } |
H43f: C4H2 + C2H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 } |
1185 |
H45f: C2H2 + C4H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 } |
H44f: C2H2 + C4H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 } |
1186 |
H46f: C6H2 + C2H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 } |
H45f: C6H2 + C2H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 } |
1187 |
H47f: C4H2 + C4H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 } |
H46f: C4H2 + C4H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 } |
1188 |
|
|
1189 |
# Estimated |
# Estimated |
1190 |
H48f: C4H + C4H -> C8H2 { A = 1.00E+14 n = .00 E = .00 } |
H47f: C4H + C4H -> C8H2 { A = 1.00E+14 n = .00 E = .00 } |
1191 |
|
|
1192 |
# From C4H2 + OH |
# From C4H2 + OH |
1193 |
H49 : C6H2 + OH -> C4H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 } |
H48 : C6H2 + OH -> C4H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 } |
1194 |
H50 : C8H2 + OH -> C6H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 } |
H49 : C8H2 + OH -> C6H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 } |
1195 |
|
|
1196 |
|
|
1197 |
|
|
1204 |
#==========================================================================# |
#==========================================================================# |
1205 |
|
|
1206 |
|
|
1207 |
# Butadiene |
# 1,3-Butadiene |
1208 |
# --------- |
# ------------- |
1209 |
|
|
1210 |
# Baulch et al. 2005 |
# Peukert, Naumann, Braun-unkhoff 2009 |
1211 |
# Full rate to addition |
B01f: C4H6 -> C2H4 + C2H2 { A = 7.00E+12 n = .00 E = 280.75 } |
|
B01f: 2 C2H3 -> C4H6 { A = 8.43E+13 n = .00 E = .00 } |
|
1212 |
|
|
1213 |
# Ismail, Georgievskii, Taatjes, et al. 2007 |
B02f: C2H3 + C2H3 -> C4H6 { A = 1.50E+42 n = -8.84 E = 52.23 } |
|
# Rates fitted at P=1.33bar |
|
|
B02f: C2H4 + C2H3 -> C4H6 + H { A = 2.15E+12 n = 0.46 E = 62.65 } |
|
1214 |
|
|
1215 |
B03f: C3H3 + CH3 + M9 -> C4H6 + M9 { A = 2.60E+57 n =-11.94 E = 40.89 |
# Ismail, Georgievskii, Taatjes, et al. 2007 |
1216 |
Ai= 1.50E+12 ni= .00 Ei= .00 |
# Rate fitted at 1.33bar |
1217 |
fcA = 0.825 fctA = 1340.6 |
B03f: C2H4 + C2H3 -> C4H6 + H { A = 2.15E+12 n = 0.46 E = 62.65 } |
|
fcb = 0.175 fctb = 60000 |
|
|
fcc = 1.0 fctc = 9769.8 } |
|
1218 |
|
|
1219 |
B04f: C3H6 + C2H3 -> C4H6 + CH3 { A = 7.23E+11 n = .00 E = 20.92 } |
B04f: C3H6 + C2H3 -> C4H6 + CH3 { A = 7.23E+11 n = .00 E = 20.92 } |
1220 |
|
|
1221 |
# Lumping species 12-C4H6 into C4H6 |
#B05f: C4H6 + H -> P-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 } |
1222 |
B05f: P-C3H4 + CH3 -> C4H6 + H { A = 8.94E+07 n = 1.14 E = 51.80 } |
#B06f: C4H6 + H -> A-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 } |
|
B06f: A-C3H4 + CH3 -> C4H6 + H { A = 2.83E+08 n = 1.06 E = 46.70 } |
|
1223 |
|
|
|
# Wang & Frenklach 1997 |
|
1224 |
B07f: C4H6 -> I-C4H5 + H { A = 5.70E+36 n = -6.27 E = 470.09 } |
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 } |
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 } |
B09f: C4H6 -> C4H4 + H2 { A = 2.50E+15 n = .00 E = 396.22 } |
1227 |
|
|
1228 |
# Adapted from C2H4 - 3kcal |
# Adapted from C2H4 |
1229 |
# Rate for OH from Vasu, Hanson, et al. 2010 - refitted |
# Rate for OH from Vasu, Hanson, et al. 2010 - refitted |
1230 |
B10f: C4H6 + H -> N-C4H5 + H2 { A = 1.27E+05 n = 2.75 E = 48.74 } |
# Rate for O refitted - 8e11 backward |
1231 |
B11f: C4H6 + H -> I-C4H5 + H2 { A = 6.35E+04 n = 2.75 E = 36.19 } |
B10f: C4H6 + H -> N-C4H5 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 } |
1232 |
B12f: C4H6 + OH -> N-C4H5 + H2O { A = 1.56E+05 n = 2.46 E = 7.78 } |
B11f: C4H6 + O -> N-C4H5 + OH { A = 7.12E+14 n = -0.23 E = 41.03 } |
1233 |
B13f: C4H6 + OH -> I-C4H5 + H2O { A = 2.17E+06 n = 2.08 E = 6.58 } |
B12f: C4H6 + OH -> N-C4H5 + H2O { A = 1.56E+05 n = 2.46 E = 7.78 } |
1234 |
B14f: C4H6 + CH3 -> N-C4H5 + CH4 { A = 2.06E-01 n = 3.94 E = 51.98 } |
B13f: C4H6 + O2 -> N-C4H5 + HO2 { A = 4.22E+13 n = .00 E = 259.83 } |
1235 |
B15f: C4H6 + CH3 -> I-C4H5 + CH4 { A = 1.03E-01 n = 3.94 E = 39.43 } |
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 |
B16f: C4H6 + C2H3 -> N-C4H5 + C2H4 { A = 5.00E+13 n = .00 E = 95.54 } |
# Adapted from C2H4 - 3kcal |
1239 |
B17f: C4H6 + C2H3 -> I-C4H5 + C2H4 { A = 2.50E+13 n = .00 E = 82.84 } |
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 + O |
# From C2H4+O2 |
1252 |
B18 : C4H6 + O -> A-C3H5 + CO + H { A = 7.66E+09 n = 0.88 E = 4.77 } |
B25 : C4H6 + O2 -> A-C3H5 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 } |
|
B19f: C4H6 + O -> P-C3H4 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 } |
|
|
B20f: C4H6 + O -> A-C3H5 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 } |
|
1253 |
|
|
1254 |
|
|
1255 |
# Butadienyl radicals |
# 1,2-Butadiene |
1256 |
# ------------------- |
# ------------- |
1257 |
|
|
1258 |
# Wang & Frenklach 1994 |
B26f: D-C4H6 -> C4H6 { A = 3.00E+13 n = .00 E = 271.96 } |
1259 |
B21f: C2H3 + C2H2 -> N-C4H5 { A = 9.30E+38 n = -8.76 E = 50.21 } |
B27f: D-C4H6 + H -> C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 } |
1260 |
|
|
1261 |
# Wang & Frenklach 1997 |
# HPL from Knyazev & Slagle 2001 |
1262 |
B22f: 2 C2H3 -> I-C4H5 + H { A = 1.20E+22 n = -2.44 E = 57.13 } |
B28f: C3H3 + CH3 + M9 -> D-C4H6 + M9 { A = 2.60E+57 n =-11.94 E = 40.89 |
1263 |
B23f: 2 C2H3 -> N-C4H5 + H { A = 2.40E+20 n = -2.04 E = 64.28 } |
Ai= 4.09E+13 ni= .00 Ei= -1.08 |
1264 |
B24f: 2 C2H3 -> C2H2 + C2H4 { A = 9.60E+11 n = .00 E = .00 } |
fcA = 0.825 fctA = 1341 |
1265 |
|
fcb = 0.175 fctb = 60000 |
1266 |
# Wang & Frenklach 1994 |
fcc = 1.0 fctc = 9770 } |
|
B25f: C4H4 + H -> N-C4H5 { A = 1.30E+51 n =-11.92 E = 69.04 } |
|
|
B26f: C4H4 + H -> I-C4H5 { A = 4.90E+51 n =-11.92 E = 74.06 } |
|
|
B27f: N-C4H5 -> I-C4H5 { A = 1.50E+67 n =-16.89 E = 247.30 } |
|
1267 |
|
|
1268 |
# Wang & Frenklach 1997 |
# Revised using C3H6+H->C2H4+CH3 |
1269 |
B28f: N-C4H5 + H -> I-C4H5 + H { A = 3.10E+26 n = -3.35 E = 72.90 } |
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 |
B29f: N-C4H5 + H -> C4H4 + H2 { A = 1.50E+13 n = .00 E = .00 } |
# From A-C3H4 + O |
1288 |
B30f: N-C4H5 + OH -> C4H4 + H2O { A = 2.50E+12 n = .00 E = .00 } |
B41f: D-C4H6 + O -> C3H6 + CO { A = 9.63E+06 n = 2.05 E = 0.75 } |
|
B31f: N-C4H5 + HCO -> C4H6 + CO { A = 5.00E+12 n = .00 E = .00 } |
|
|
B32f: N-C4H5 + H2O2 -> C4H6 + HO2 { A = 1.21E+10 n = .00 E = -2.49 } |
|
|
B33f: N-C4H5 + HO2 -> C4H6 + O2 { A = 6.00E+11 n = .00 E = .00 } |
|
1289 |
|
|
|
# From C2H3 + O |
|
|
B34f: N-C4H5 + O -> A-C3H5 + CO { A = 1.03E+13 n = 0.21 E = -1.79 } |
|
1290 |
|
|
1291 |
# From C2H3 + O2 |
# 2-Butyne |
1292 |
B35f: N-C4H5 + O2 -> C4H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
# -------- |
1293 |
B36 : N-C4H5 + O2 -> A-C3H5 + CO + O { A = 3.03E+11 n = 0.29 E = 0.05 } |
|
1294 |
B37f: N-C4H5 + O2 -> HCO + C2H3CHO { A = 4.58E+16 n = -1.39 E = 4.25 } |
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 |
B38f: I-C4H5 + H -> C4H4 + H2 { A = 3.00E+13 n = .00 E = .00 } |
B44f: S-C4H6 + H -> D-C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 } |
1297 |
B39f: I-C4H5 + H -> C3H3 + CH3 { A = 2.00E+13 n = .00 E = 8.37 } |
|
1298 |
B40f: I-C4H5 + OH -> C4H4 + H2O { A = 5.00E+12 n = .00 E = .00 } |
# Revised using P-C3H4+H->C2H2+CH3 |
1299 |
B41f: I-C4H5 + HCO -> C4H6 + CO { A = 5.00E+12 n = .00 E = .00 } |
B45f: S-C4H6 + H -> P-C3H4 + CH3 { A = 1.39E+16 n = -0.36 E = 36.11 } |
1300 |
B42f: I-C4H5 + HO2 -> C4H6 + O2 { A = 6.00E+11 n = .00 E = .00 } |
|
1301 |
B43f: I-C4H5 + H2O2 -> C4H6 + HO2 { A = 1.21E+10 n = .00 E = -2.49 } |
# Peukert, Naumann, Braun-unkhoff 2009 |
1302 |
B44f: I-C4H5 + O2 -> CH2CO + CH2CHO { A = 2.16E+10 n = .00 E = 10.46 } |
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 |
# From C2H5 + O |
B57f: C4H4 + H -> N-C4H5 { A = 1.30E+51 n =-11.92 E = 69.04 } |
1325 |
B45f: I-C4H5 + O -> C3H3 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 } |
B58f: C4H4 + H -> I-C4H5 { A = 4.90E+51 n =-11.92 E = 74.06 } |
1326 |
|
|
1327 |
B46f: N-C4H5 + C2H3 -> A1-C6H6 + H2 { A = 1.84E-13 n = 7.07 E = -15.11 } |
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 |
|
|
1418 |
# ---------------------- 5 Species ----------------------- # |
# ---------------------- 5 Species ----------------------- # |
1419 |
# -------------------- 11 Reactions ---------------------- # |
# -------------------- 11 Reactions ---------------------- # |
1420 |
|
|
1421 |
/* Commented for now |
/* Commented for now */ |
1422 |
|
|
1423 |
# Formation of ROO |
# Formation of ROO |
1424 |
|
|
1441 |
# Reactions of OQ'OOH |
# Reactions of OQ'OOH |
1442 |
# all products lumped |
# all products lumped |
1443 |
|
|
1444 |
HX29: OC6H11OOH -> C5H10 + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 } |
HX29 : OC6H11OOH -> C2H5 + CH3CHO + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 } |
1445 |
|
|
1446 |
# Reactions of QO |
# Reactions of QO |
1447 |
# all products lumped |
# all products lumped |
1448 |
|
|
1449 |
HX30: C6H12O + OH -> N-C4H9 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 } |
HX30: C6H12O + OH -> N-C4H9 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 } |
1450 |
*/ |
/**/ |
1451 |
|
|
1452 |
|
|
1453 |
#==========================================================================# |
#==========================================================================# |
1550 |
# # |
# # |
1551 |
#==========================================================================# |
#==========================================================================# |
1552 |
|
|
1553 |
|
|
1554 |
# H-abs by H from Cartensen & Dean 2009 |
# H-abs by H from Cartensen & Dean 2009 |
1555 |
# H-abs by OH from Kwok & Atkinson 1995 / Pang, Hanson et al. 2011 |
# 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 |
# Total decomp rate fitted to McDonald 2012 and Klingbeil et al. 2008 |
1629 |
# -------------------- LOW TEMPERATURE -------------------- # |
# -------------------- LOW TEMPERATURE -------------------- # |
1630 |
# ----------------------- 10 Species ---------------------- # |
# ----------------------- 10 Species ---------------------- # |
1631 |
# ---------------------- 21 Reactions --------------------- # |
# ---------------------- 21 Reactions --------------------- # |
1632 |
/* |
/**/ |
1633 |
# Reactions of C12H25O2 |
# Reactions of C12H25O2 |
1634 |
# Backward rate reduced (x1/6) |
# Backward rate reduced (x1/6) |
1635 |
# to mimic lumping of peroxy species |
# to mimic lumping of peroxy species |
1679 |
DD69 : C8H16O3 -> N-C4H9 + CH3CHO + CH2CO + OH { A = 4.44E+32 n = -4.98 E = 207.98 } |
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 } |
DD70 : C8H16O + OH -> N-C6H13 + CH2CO + H2O { A = 3.09E+13 n = -0.27 E = 1.61 } |
1682 |
*/ |
/**/ |
1683 |
|
|
1684 |
|
|
1685 |
|
|
1704 |
# H-abstraction for alkane from Cartensen & Dean 2009 |
# H-abstraction for alkane from Cartensen & Dean 2009 |
1705 |
# p -> { A = 1.40E+07 n = 1.97 E = 34.31 } |
# p -> { A = 1.40E+07 n = 1.97 E = 34.31 } |
1706 |
# s -> { A = 3.80E+07 n = 1.86 E = 23.43 } |
# 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 |
# Decyl radical |
1718 |
|
|
1719 |
# Reactions of C10H20 |
# Reactions of C10H20 |
1720 |
|
|
1721 |
NC03 : C10H20 -> N-C7H15 + A-C3H5 { A = 1.00E+16 n = .00 E = 297.06 } |
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 } |
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 } |
NC05 : C10H20 + OH -> C10H19 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1744 |
|
|
1745 |
# Reactions of C9H18 |
# Reactions of C9H18 |
1746 |
|
|
1747 |
NC15 : C9H18 -> N-C6H13 + A-C3H5 { A = 1.00E+16 n = .00 E = 297.06 } |
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 } |
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 } |
NC17 : C9H18 + OH -> C9H17 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1769 |
|
|
1770 |
# Reactions of C8H16 |
# Reactions of C8H16 |
1771 |
|
|
1772 |
NC26 : C8H16 -> N-C5H11 + A-C3H5 { A = 1.00E+16 n = .00 E = 297.06 } |
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 } |
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 } |
NC28 : C8H16 + OH -> C8H15 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1793 |
|
|
1794 |
# Reactions of C7H14 |
# Reactions of C7H14 |
1795 |
|
|
1796 |
NC36 : C7H14 -> N-C4H9 + A-C3H5 { A = 1.00E+16 n = .00 E = 297.06 } |
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 } |
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 } |
NC38 : C7H14 + OH -> C7H13 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1839 |
|
|
1840 |
# Reactions of C5H10 |
# Reactions of C5H10 |
1841 |
|
|
1842 |
NC54 : C5H10 -> A-C3H5 + C2H5 { A = 1.00E+16 n = .00 E = 297.06 } |
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 } |
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 } |
NC56 : C5H10 + OH -> C5H9 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1860 |
|
|
1861 |
# Reactions of C4H8 reactions |
# Reactions of C4H8 reactions |
1862 |
|
|
1863 |
NC61 : C4H8 -> A-C3H5 + CH3 { A = 1.00E+16 n = .00 E = 297.06 } |
# 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 |
NC62 : C4H8 + H -> C4H7 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
NC64 : C4H8 + H -> C4H7 + H2 { A = 3.70E+13 n = .00 E = 16.32 } |
1869 |
NC63 : C4H8 + OH -> C4H7 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
NC65 : C4H8 + OH -> C4H7 + H2O { A = 3.00E+13 n = .00 E = 5.15 } |
1870 |
|
|
1871 |
# Reactions of C4H7 |
# Reactions of C4H7 |
1872 |
|
|
1873 |
NC64 : C4H7 -> C2H4 + C2H3 { A = 1.00E+11 n = .00 E = 154.81 } |
NC66 : C4H7 -> C2H4 + C2H3 { A = 1.00E+11 n = .00 E = 154.81 } |
1874 |
NC65 : C4H7 -> C4H6 + H { A = 1.20E+14 n = .00 E = 206.27 } |
NC67 : C4H7 -> C4H6 + H { A = 1.20E+14 n = .00 E = 206.27 } |
1875 |
|
|
1876 |
NC66 : C4H7 + H -> C4H6 + H2 { A = 3.16E+13 n = .00 E = .00 } |
NC68 : C4H7 + H -> C4H6 + H2 { A = 3.16E+13 n = .00 E = .00 } |
1877 |
NC67 : C4H7 + O2 -> C4H6 + HO2 { A = 1.00E+09 n = .00 E = .00 } |
NC69 : C4H7 + O2 -> C4H6 + HO2 { A = 1.00E+09 n = .00 E = .00 } |
1878 |
NC68 : C4H7 + CH3 -> C4H6 + CH4 { A = 8.00E+12 n = .00 E = .00 } |
NC70 : C4H7 + CH3 -> C4H6 + CH4 { A = 8.00E+12 n = .00 E = .00 } |
1879 |
|
|
1880 |
NC69 : C4H7 + HO2 -> A-C3H5 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
NC71 : C4H7 + HO2 -> A-C3H5 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
1881 |
NC70 : C4H7 + CH3O2 -> A-C3H5 + CH2O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } |
NC72 : C4H7 + CH3O2 -> A-C3H5 + CH2O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } |
1882 |
|
|
1883 |
|
|
1884 |
|
|
1936 |
IC22 : Y-C7H14 -> T-C4H7 + I-C3H7 { A = 5.29E+24 n = -2.55 E = 317.38 } |
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 } |
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 = 7.76E-09 n = 6.18 E = -41.33 } |
IC24 : Y-C7H14 + OH -> X-C7H13 + H2O { A = 6.46E-09 n = 6.18 E = -41.33 } |
1940 |
|
|
1941 |
# Reactions of X-C7H13 |
# Reactions of X-C7H13 |
1942 |
|
|
2187 |
BN17f: A1OH-C6H6O -> A1O-C6H5O + H { A = 1.01E+71 n =-15.92 E = 522.12 } |
BN17f: A1OH-C6H6O -> A1O-C6H5O + H { A = 1.01E+71 n =-15.92 E = 522.12 } |
2188 |
|
|
2189 |
# From CH3OH+R |
# From CH3OH+R |
2190 |
BN18f: A1OH-C6H6O + H -> A1O-C6H5O + H2 { A = 4.20E+06 n = 2.10 E = 20.38 } |
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 = 6.30E+06 n = 2.00 E = 6.28 } |
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 = 1.00E+07 n = 1.50 E = 41.59 } |
BN20f: A1OH-C6H6O + CH3 -> A1O-C6H5O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 } |
2193 |
|
|
2194 |
# Brezinsky et al. 1998 |
# Brezinsky et al. 1998 |
2195 |
#N21f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2 { A = 7.32E+13 n = .00 E = 173.22 } |
#N21f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2 { A = 7.32E+13 n = .00 E = 173.22 } |
2314 |
# Alcoxy Benzyl |
# Alcoxy Benzyl |
2315 |
# ------------- |
# ------------- |
2316 |
|
|
|
# Choi, Xia, Park & Lin 2000 |
|
|
T23f: A1--C6H5 + CH2O -> A1-C6H6 + HCO { A = 8.55E+04 n = 2.19 E = 0.16 } |
|
|
|
|
|
# Xia & Lin 2000 |
|
|
T24f: A1CH2O-C7H7O -> A1CHO-C7H6O + H { A = 1.27E+13 n = .00 E = 86.19 } |
|
|
|
|
2317 |
# da Silva & Bozzelli 2009 - P=1atm |
# da Silva & Bozzelli 2009 - P=1atm |
2318 |
T25f: A1CH2O-C7H7O -> A1--C6H5 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 } |
T23f: A1CH2O-C7H7O -> A1CHO-C7H6O + H { A = 5.26E+28 n = -5.08 E = 93.09 } |
2319 |
T26f: A1CH2O-C7H7O -> A1-C6H6 + HCO { A = 2.37E+32 n = -6.10 E = 120.54 } |
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) |
# From CH3O (x2/3) |
2326 |
T27f: A1CH2O-C7H7O + H -> A1CHO-C7H6O + H2 { A = 1.33E+13 n = .00 E = .00 } |
T27f: A1CH2O-C7H7O + H -> A1CHO-C7H6O + H2 { A = 1.33E+13 n = .00 E = .00 } |
2332 |
# Benzaldehyde |
# Benzaldehyde |
2333 |
# ------------ |
# ------------ |
2334 |
|
|
2335 |
# From CH3CHO - Baulch et al. 2005 |
# From CH3CHO |
2336 |
# Grela & Colussi 1986 - Loss of H then loss of CO |
# Grela & Colussi 1986 - Loss of H then loss of CO |
2337 |
T31 : A1CHO-C7H6O -> A1--C6H5 + CO + H { A = 2.10E+16 n = .00 E = 342.00 } |
T31 : A1CHO-C7H6O -> A1--C6H5 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 } |
2338 |
|
|
2339 |
# From CH3CHO |
# From CH3CHO |
2340 |
T32 : A1CHO-C7H6O + H -> A1--C6H5 + CO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 } |
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 = 2.92E+12 n = .00 E = 7.57 } |
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 = 2.34E+10 n = .73 E = -4.66 } |
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 = 2.72E+06 n = 1.77 E = 24.77 } |
T35 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 } |
2344 |
|
|
2345 |
|
|
2346 |
# Cresol |
# Cresol |
2349 |
|
|
2350 |
# From A1OH/A1O |
# From A1OH/A1O |
2351 |
T36f: HOA1CH3-C7H8O -> OA1CH3-C7H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 } |
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 = 4.20E+06 n = 2.10 E = 20.38 } |
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 } |
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 = 6.30E+06 n = 2.00 E = 6.28 } |
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 = 1.00E+07 n = 1.50 E = 41.59 } |
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 } |
T41 : OA1CH3-C7H7O -> C5H4CH2 + CO + H { A = 2.90E+10 n = .00 E = 152.40 } |
2358 |
|
|
2444 |
ST23f: A1C2H2-C8H7 + O -> A1CH2-C7H7 + CO { A = 1.03E+13 n = 0.21 E = -1.79 } |
ST23f: A1C2H2-C8H7 + O -> A1CH2-C7H7 + CO { A = 1.03E+13 n = 0.21 E = -1.79 } |
2445 |
|
|
2446 |
# From C2H3 + O2 |
# From C2H3 + O2 |
2447 |
ST24 : A1C2H2-C8H7 + O2 -> A1CH2-C7H7 + CO + O { A = 3.03E+11 n = 0.29 E = 0.05 } |
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 = 4.58E+16 n = -1.39 E = 4.25 } |
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 |
# Ethynylbenzene |
2454 |
|
|
2455 |
# Goulay & Leone 2006 |
# Goulay & Leone 2006 |
2456 |
# Woon, Park & Jin-Young 2009 |
# Woon, Park & Jin-Young 2009 |
2457 |
ST26f: A1-C6H6 + C2H -> A1C2H-C8H6 + H { A = 2.00E+14 n = .00 E = .00 } |
ST27f: A1-C6H6 + C2H -> A1C2H-C8H6 + H { A = 2.00E+14 n = .00 E = .00 } |
2458 |
|
|
2459 |
# From A1 (x1/3) |
# From A1 (x1/3) |
2460 |
ST27f: A1C2H-C8H6 -> A1C2H*-C8H5 + H { A = 4.30E+60 n =-12.48 E = 619.59 } |
ST28f: A1C2H-C8H6 -> A1C2H*-C8H5 + H { A = 4.30E+60 n =-12.48 E = 619.59 } |
2461 |
ST28f: A1C2H-C8H6 + H -> A1C2H*-C8H5 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 } |
ST29f: A1C2H-C8H6 + H -> A1C2H*-C8H5 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 } |
2462 |
ST29f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 } |
ST30f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 } |
2463 |
|
|
2464 |
# From C2H2 |
# From C2H2 |
2465 |
ST30f: A1C2H-C8H6 + O -> A1--C6H5 + HCCO { A = 3.70E+09 n = 1.28 E = 10.34 } |
ST31f: A1C2H-C8H6 + O -> A1--C6H5 + HCCO { A = 3.70E+09 n = 1.28 E = 10.34 } |
2466 |
|
|
2467 |
ST31f: A1C2H-C8H6 + OH -> A1--C6H5 + CH2CO { A = 2.10E+01 n = 3.22 E = -1.76 } |
ST32f: A1C2H-C8H6 + OH -> A1--C6H5 + CH2CO { A = 2.10E+01 n = 3.22 E = -1.76 } |
2468 |
ST32f: A1C2H-C8H6 + OH -> A1CH2-C7H7 + CO { A = 6.40E+08 n = 0.73 E = 10.79 } |
ST33f: A1C2H-C8H6 + OH -> A1CH2-C7H7 + CO { A = 6.40E+08 n = 0.73 E = 10.79 } |
2469 |
|
|
2470 |
|
|
2471 |
|
|
2508 |
EB11f: A1C2H4-C8H9 -> A1--C6H5 + C2H4 { A = 1.72E+11 n = 0.78 E = 161.94 } |
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 } |
EB12f: A1C2H4-C8H9 -> A1C2H3-C8H8 + H { A = 3.79E+06 n = 1.99 E = 134.33 } |
2510 |
|
|
2511 |
# From C3H7 |
# From N-C3H7 |
2512 |
EB13f: A1C2H4-C8H9 + H -> A1C2H3-C8H8 + H2 { A = 1.80E+12 n = .00 E = .00 } |
EB13f: A1C2H4-C8H9 + O -> A1CH2-C7H7 + CH2O { A = 9.60E+13 n = .00 E = .00 } |
2513 |
EB14f: A1C2H4-C8H9 + OH -> A1C2H3-C8H8 + H2O { A = 2.41E+13 n = .00 E = .00 } |
|
2514 |
EB15f: A1C2H4-C8H9 + O2 -> A1C2H3-C8H8 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 } |
# 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 } |
EB16f: A1C2H4-C8H9 + CH3 -> A1C2H3-C8H8 + CH4 { A = 3.31E+12 n = .00 E = -3.22 } |
2518 |
|
|
2519 |
EB17f: A1C2H4-C8H9 + O -> A1CH2-C7H7 + CH2O { A = 9.60E+13 n = .00 E = .00 } |
# 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 |
# From NC7 |
2523 |
EB18 : A1C2H4-C8H9 + HO2 -> A1CH2-C7H7 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 } |
EB18 : A1C2H4-C8H9 + HO2 -> A1CH2-C7H7 + CH2O + OH{ A = 7.00E+12 n = .00 E = -4.18 } |
|
EB19 : A1C2H4-C8H9 + CH3O2 -> A1CH2-C7H7 + CH2O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } |
|
|
|
|
2524 |
|
|
2525 |
|
|
2526 |
#=========================================================================# |
#=========================================================================# |
2585 |
# Tolualdehyde |
# Tolualdehyde |
2586 |
# ------------ |
# ------------ |
2587 |
|
|
2588 |
# From A1CH3 & A1CHO decomposition |
# From A1CH3 & CH3CHO decomposition |
2589 |
XY21f: A1CH3CHO-C8H8O -> A1CHOCH2-C8H7O + H { A = 1.56E+13 n = 0.68 E = 373.24 } |
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 } |
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 = 2.10E+16 n = .00 E = 342.00 } |
XY23 : A1CH3CHO-C8H8O -> A1CH3*-C7H7 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 } |
2592 |
|
|
2593 |
# From A1CH3+R |
# From A1CH3+R |
2594 |
XY24f: A1CH3CHO-C8H8O + H -> A1CHOCH2-C8H7O + H2 { A = 6.47E+00 n = 3.98 E = 14.16 } |
XY24f: A1CH3CHO-C8H8O + H -> A1CHOCH2-C8H7O + H2 { A = 6.47E+00 n = 3.98 E = 14.16 } |
2596 |
XY26f: A1CH3CHO-C8H8O + OH -> A1CHOCH2-C8H7O + H2O { A = 1.77E+05 n = 2.39 E = -2.52 } |
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 } |
XY27f: A1CH3CHO-C8H8O + CH3 -> A1CHOCH2-C8H7O + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 } |
2598 |
|
|
2599 |
# From A1CHO+R |
# From CH3CHO+R |
2600 |
XY28 : A1CH3CHO-C8H8O + H -> A1CH3*-C7H7 + CO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 } |
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 = 2.92E+12 n = .00 E = 7.57 } |
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 = 2.34E+10 n = 0.73 E = -4.66 } |
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 = 2.72E+06 n = 1.77 E = 24.77 } |
XY31 : A1CH3CHO-C8H8O + CH3 -> A1CH3*-C7H7 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 } |
2604 |
|
|
2605 |
|
|
2606 |
# Tolualdehyde radical |
# Tolualdehyde radical |
2618 |
# Phthalaldehyde |
# Phthalaldehyde |
2619 |
# -------------- |
# -------------- |
2620 |
|
|
2621 |
# From A1CHO decomposition (x2) |
# From CH3CHO decomposition (x2) |
2622 |
XY34 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H { A = 4.20E+16 n = .00 E = 342.00 } |
XY34 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H { A = 5.44E+22 n = -1.74 E = 361.33 } |
2623 |
|
|
2624 |
# From A1CHO+R (x2) |
# From CH3CHO+R (x2) |
2625 |
XY35 : A1CHOCHO-C8H6O2 + H -> A1CHO-C7H6O + CO + H { A = 4.10E+09 n = 1.16 E = 10.06 } |
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 = 5.84E+12 n = .00 E = 7.57 } |
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 = 4.68E+10 n = 0.73 E = -4.66 } |
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 = 5.44E+06 n = 1.77 E = 24.77 } |
XY38 : A1CHOCHO-C8H6O2 + CH3 -> A1CHO-C7H6O + CO + CH3 { A = 3.10E+00 n = 3.70 E = 19.10 } |
2629 |
|
|
2630 |
|
|
2631 |
|
|
2805 |
# Methoxy-Naphthyl |
# Methoxy-Naphthyl |
2806 |
# ---------------- |
# ---------------- |
2807 |
|
|
2808 |
MN20f: A2CH2O-C11H9O -> A2CHO-C11H8O + H { A = 1.27E+13 n = .00 E = 86.19 } |
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 } |
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 } |
MN22f: A2CH2O-C11H9O + H -> A2CHO-C11H8O + H2 { A = 1.33E+13 n = .00 E = .00 } |
2817 |
# Naphthaldehyde |
# Naphthaldehyde |
2818 |
# -------------- |
# -------------- |
2819 |
|
|
2820 |
MN26 : A2CHO-C11H8O -> A2--C10H7 + CO + H { A = 2.10E+16 n = .00 E = 342.00 } |
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 = 2.05E+09 n = 1.16 E = 10.06 } |
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 = 2.92E+12 n = .00 E = 7.57 } |
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 = 2.34E+10 n = 0.73 E = -4.66 } |
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 = 2.72E+06 n = 1.77 E = 24.77 } |
MN30 : A2CHO-C11H8O + CH3-> A2--C10H7 + CO +CH4 { A = 1.55E+00 n = 3.70 E = 19.10 } |
2826 |
|
|
2827 |
|
|
2828 |
|
|
2976 |
# Biphenyl |
# Biphenyl |
2977 |
# -------- |
# -------- |
2978 |
|
|
|
|
|
2979 |
# Park, Burova,, Rodgers & Lin 1999 |
# Park, Burova,, Rodgers & Lin 1999 |
2980 |
# Fitted exp rate |
# Fitted exp rate |
2981 |
P57f: A1-C6H6 + A1--C6H5 -> P2-C12H10 + H { A = 9.55E+11 n = .00 E = 9.07 } |
P57f: A1-C6H6 + A1--C6H5 -> P2-C12H10 + H { A = 9.55E+11 n = .00 E = 9.07 } |
2993 |
# Phenanthrene |
# Phenanthrene |
2994 |
# ------------ |
# ------------ |
2995 |
|
|
|
|
|
2996 |
# From A1C2H3* |
# From A1C2H3* |
2997 |
P63f: P2--C12H9 + C2H2 -> A3-C14H10 + H { A = 3.02E+03 n = 2.55 E = 13.31 } |
P63f: P2--C12H9 + C2H2 -> A3-C14H10 + H { A = 3.02E+03 n = 2.55 E = 13.31 } |
2998 |
|
|
3045 |
# Acephenanthrylene |
# Acephenanthrylene |
3046 |
# ----------------- |
# ----------------- |
3047 |
|
|
|
|
|
3048 |
# From A1C2H* |
# From A1C2H* |
3049 |
P86f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9 { A = 1.34E+04 n = 2.50 E = 5.37 } |
P86f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9 { A = 1.34E+04 n = 2.50 E = 5.37 } |
3050 |
|
|
3067 |
# Pyrene |
# Pyrene |
3068 |
# ------ |
# ------ |
3069 |
|
|
|
|
|
3070 |
# From A2* |
# From A2* |
3071 |
P93f: A3*-C14H9 + C2H2 -> A4-C16H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 } |
P93f: A3*-C14H9 + C2H2 -> A4-C16H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 } |
3072 |
|
|
3079 |
# Cyclopenta[cd]pyrene |
# Cyclopenta[cd]pyrene |
3080 |
# -------------------- |
# -------------------- |
3081 |
|
|
|
|
|
3082 |
# From A2-/A2* |
# From A2-/A2* |
3083 |
P97f: A4--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 2.81E+07 n = 1.77 E = 9.37 } |
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 } |
P98f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 } |
3087 |
# Fluoranthene |
# Fluoranthene |
3088 |
# ------------ |
# ------------ |
3089 |
|
|
|
|
|
3090 |
# From A1+A1- (x2/3 and x1) |
# 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 } |
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 } |
P100: A2--C10H7 + A1-C6H6 -> FLTN-C16H10 + H2+H { A = 9.55E+11 n = .00 E = 9.07 } |
3185 |
Let M8 = 2.0 [H2] + 0.0 [H2O] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER]. |
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]. |
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 |
|
|