250 |
G34f: 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 |
G35 : 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 |
G36f: 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 |
G37f: 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 } |
|
|
|
|
|
G38f: S-CH2 + OH -> CH2O + H { A = 3.00E+13 n = .00 E = .00 } |
|
|
G39 : S-CH2 + H2O -> CH2O + H2 { A = 6.82E+10 n = .25 E = -3.91 } |
|
|
G40f: S-CH2 + CO2 -> CH2O + CO { A = 1.40E+13 n = .00 E = .00 } |
|
257 |
|
|
258 |
|
|
259 |
# Formaldehyde |
# Formaldehyde |
261 |
|
|
262 |
# Fridrichs, Davidson, Hanson 2004 |
# Fridrichs, Davidson, Hanson 2004 |
263 |
# k0 fitted to reproduce k(1atm) - Same Fc as before |
# k0 fitted to reproduce k(1atm) - Same Fc as before |
264 |
G41f: CH2O + M9 -> HCO + H + M9 { A = 1.11E+40 n = -6.42 E = 420.33 |
G40f: CH2O + M9 -> HCO + H + M9 { A = 1.11E+40 n = -6.42 E = 420.33 |
265 |
Ai= 8.36E+17 ni= -0.50 Ei= 373.00 |
Ai= 8.36E+17 ni= -0.50 Ei= 373.00 |
266 |
fcA = 0.2176 fctA = 271 |
fcA = 0.2176 fctA = 271 |
267 |
fcb = 0.7824 fctb = 2755 |
fcb = 0.7824 fctb = 2755 |
268 |
fcc = 1.0 fctc = 6570 } |
fcc = 1.0 fctc = 6570 } |
269 |
G42f: CH2O + M9 -> CO + H2 + M9 { A = 1.47E+45 n = -7.83 E = 405.10 |
G41f: CH2O + M9 -> CO + H2 + M9 { A = 1.47E+45 n = -7.83 E = 405.10 |
270 |
Ai= 1.23E+14 ni= .00 Ei= 347.00 |
Ai= 1.23E+14 ni= .00 Ei= 347.00 |
271 |
fcA = 0.068 fctA = 197 |
fcA = 0.068 fctA = 197 |
272 |
fcb = 0.932 fctb = 1540 |
fcb = 0.932 fctb = 1540 |
273 |
fcc = 1.0 fctc = 10300 } |
fcc = 1.0 fctc = 10300 } |
274 |
|
|
275 |
# Wang, Dames, Davidson, Hanson 2014 |
# Wang, Dames, Davidson, Hanson 2014 |
276 |
G43f: CH2O + H -> HCO + H2 { A = 5.86E+03 n = 3.13 E = 6.34 } |
G42f: CH2O + H -> HCO + H2 { A = 5.86E+03 n = 3.13 E = 6.34 } |
277 |
|
|
278 |
# Xu, Zhu, Lin 2006 |
# Xu, Zhu, Lin 2006 |
279 |
G44f: CH2O + OH -> HCO + H2O { A = 1.94E+06 n = 2.11 E = -7.06 } |
G43f: CH2O + OH -> HCO + H2O { A = 1.94E+06 n = 2.11 E = -7.06 } |
280 |
|
|
281 |
G45f: CH2O + O -> HCO + OH { A = 3.90E+13 n = .00 E = 14.81 } |
G44f: CH2O + O -> HCO + OH { A = 3.90E+13 n = .00 E = 14.81 } |
282 |
G46f: CH2O + O2 -> HCO + HO2 { A = 1.00E+14 n = .00 E = 167.36 } |
G45f: CH2O + O2 -> HCO + HO2 { A = 1.00E+14 n = .00 E = 167.36 } |
283 |
G47f: CH2O + HO2 -> HCO + H2O2 { A = 5.60E+06 n = 2.00 E = 50.21 } |
G46f: CH2O + HO2 -> HCO + H2O2 { A = 5.60E+06 n = 2.00 E = 50.21 } |
284 |
|
|
285 |
# Nguyen, Nguyen, Nguyen, Hoang, Vereecken 2014 |
# Nguyen, Nguyen, Nguyen, Hoang, Vereecken 2014 |
286 |
# (reduced due to collision limit) |
# (reduced due to collision limit) |
287 |
G48f: CH2O + CH -> CH2CO + H { A = 2.68E+14 n = -0.32 E = -3.21 } |
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 |
G49f: 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 |
G50f: 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 |
G51f: 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 } |
|
G52f: CH3 + OH -> T-CH2 + H2O { A = 5.60E+07 n = 1.60 E = 22.68 } |
|
|
G53f: CH3 + OH -> S-CH2 + H2O { A = 6.44E+17 n = -1.34 E = 5.93 } |
|
|
G54: CH3 + OH -> CH2O + H2 { A = 8.00E+09 n = .00 E = -7.34 } |
|
310 |
|
|
311 |
# Petersen et al. 2007 |
# Petersen et al. 2007 |
312 |
G55f: 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 |
G56f: 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 |
G57f: 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 |
G58f: 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 |
G59 : 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 |
G60 : 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 |
G61 : 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 |
G62f: 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 |
G63f: 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 |
G64f: 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 |
G65f: 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 |
G66f: 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 |
G67f: 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 |
G68f: 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 |
G69f: 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 |
G70f: 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 |
G71f: 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 |
# Dames & Golden 2013 |
# Dames & Golden 2013 |
343 |
G72f: CH2OH + M9 -> CH2O + H + M9 { A = 3.50E+21 n = -1.99 E = 100.41 |
G70f: CH2OH + M11 -> CH2O + H + M11 { A = 3.50E+21 n = -1.99 E = 100.41 |
344 |
Ai= 7.37E+10 ni= 0.81 Ei= 165.61 |
Ai= 7.37E+10 ni= 0.81 Ei= 165.61 |
345 |
fcA = 0.156 fctA = 900 |
fcA = 0.156 fctA = 900 |
346 |
fcb = 0.844 fctb = 1 |
fcb = 0.844 fctb = 1 |
347 |
fcc = 1.0 fctc = 3315 } |
fcc = 1.0 fctc = 3315 } |
348 |
G73f: CH3O + M9 -> CH2O + H + M9 { A = 6.02E+16 n = -0.55 E = 75.41 |
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 |
Ai= 1.13E+10 ni= 1.21 Ei= 100.77 |
350 |
fcA = 0.659 fctA = 28 |
fcA = 0.659 fctA = 28 |
351 |
fcb = 0.341 fctb = 1000 |
fcb = 0.341 fctb = 1000 |
352 |
fcc = 1.0 fctc = 2339 } |
fcc = 1.0 fctc = 2339 } |
353 |
|
|
|
G75f: CH3O + H + M9 -> CH3OH + M9 { A = 4.66E+41 n = -7.44 E = 58.91 |
|
|
Ai= 2.43E+12 ni= .52 Ei= 0.21 |
|
|
fcA = 0.30 fctA = 100 |
|
|
fcb = 0.70 fctb = 90000 |
|
|
fcc = 1.0 fctc = 10000 } |
|
|
G76f: CH3O + H -> CH3 + OH { A = 1.50E+12 n = 0.50 E = -0.46 } |
|
|
G77f: CH3O + H -> S-CH2 + H2O { A = 2.62E+14 n = -0.23 E = 4.48 } |
|
|
|
|
|
G78f: CH3O + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 } |
|
|
G79f: CH3O + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } |
|
|
G80f: CH3O + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } |
|
354 |
|
|
355 |
# Baulch et al. 2005 |
# Xu, Xu, Lin 2007 |
356 |
G81f: CH3O + O2 -> CH2O + HO2 { A = 6.17E+10 n = .00 E = 7.32 } |
G72f: CH3O + H -> CH3 + OH { A = 4.65E+13 n = 0.28 E = 0.12 } |
357 |
|
G73f: CH2OH + H -> CH3 + OH { A = 1.82E+13 n = 0.16 E = 0.47 } |
358 |
|
G74f: CH3O + H -> CH2O + H2 { A = 7.59E+08 n = 1.50 E = -2.17 } |
359 |
|
G75f: CH2OH + H -> CH2O + H2 { A = 4.01E+06 n = 1.86 E = 0.62 } |
360 |
|
|
361 |
|
G76f: CH3O + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } |
362 |
|
G77f: CH3O + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } |
363 |
|
|
364 |
|
# Chai, Hu, Dibble 2014 |
365 |
|
G78f: CH3O + O2 -> CH2O + HO2 { A = 2.29E+03 n = 2.40 E = 1.73 } |
366 |
|
|
367 |
G82f: CH2OH + H + M9 -> CH3OH + M9 { A = 4.36E+31 n = -4.65 E = 21.26 |
G79f: CH2OH + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } |
368 |
Ai= 1.06E+12 ni= 0.50 Ei= 0.36 |
G80f: CH2OH + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } |
|
fcA = 0.400 fctA = 100 |
|
|
fcb = 0.600 fctb = 9000 |
|
|
fcc = 1.0 fctc = 10000 } |
|
|
G83f: CH2OH + H -> CH3 + OH { A = 1.65E+11 n = 0.65 E = -1.19 } |
|
|
G84f: CH2OH + H -> S-CH2 + H2O { A = 3.28E+13 n = -0.09 E = 2.55 } |
|
|
|
|
|
G85f: CH2OH + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 } |
|
|
G86f: CH2OH + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } |
|
|
G87f: CH2OH + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } |
|
|
G88f: CH2OH + O2 -> CH2O + HO2 { A = 1.80E+13 n = .00 E = 3.77 } |
|
369 |
|
|
370 |
G89f: CH3O + H -> CH2OH + H { A = 4.15E+07 n = 1.63 E = 8.05 } |
# 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 |
622 |
G179 : 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 |
G180f: 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 |
G181f: 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 |
641 |
fcc = 1.0 fctc = 6882 } |
fcc = 1.0 fctc = 6882 } |
642 |
|
|
643 |
G183f: 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 |
G184f: 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 |
G185f: 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 |
G186f: 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 |
G187f: 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 |
G188f: 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 |
G189f: 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 |
G190f: 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 |
G191f: 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 |
G192f: 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 |
G193f: 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 |
G194f: 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 |
G195f: 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 |
G196f: 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 |
G197f: 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 |
G198f: 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 |
G199f: 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 |
G200f: 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 |
G201f: 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 |
G202f: 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 |
G203f: 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 |
G204f: 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 |
G205f: 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 |
G206f: 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 |
G207f: 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 |
G208f: 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 |
G209f: 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 |
G210f: 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 |
G211f: 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 |
G212f: 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 |
G213f: 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 |
G214f: 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 |
G215f: 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 |
G216f: 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 |
G217f: 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 |
G218f: 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 |
G219f: C3H8 + O -> I-C3H7 + OH { A = 4.76E+04 n = 2.71 E = 8.81 } |
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 |
G220f: 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 |
G221f: 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 |
G222f: 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 |
G223f: 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 |
G224f: 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 |
G225f: 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 |
|
|
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 } |
|
|
|
|
# Miller & Klippenstein 2003 (1bar) |
|
|
R039f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 } |
|
|
|
|
|
# Giri, Fernandes, Bentz, Hippler, Olzmann 2011 |
|
|
R040f: P-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 } |
|
880 |
|
|
881 |
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
882 |
# Refitted 800K-2500K - 1bar |
# Refitted 800K-2500K - 1bar |
883 |
R042f: A-C3H4 + H -> C2H2 + CH3 { A = 8.95E+13 n = -0.02 E = 47.07 } |
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 |
# Sheen, Rosado-Reyes, Tsang 2013 |
R043f: A-C3H4 + H -> T-C3H5 { A = 6.70E+42 n =-12.46 E = 68.45 } |
|
R043f: C2H2 + CH3 -> P-C3H4 + H { A = 1.48E+11 n = 0.60 E = 59.86 } |
|
|
R044f: P-C3H4 + H -> A-C3H4 + H { A = 1.58E+18 n = -1.00 E = 50.72 } |
|
|
|
|
|
# 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 } |
|
886 |
|
|
887 |
# 1/2 the rate for C2H6 |
# Giri, Fernandes, Bentz, Hippler, Olzmann 2011 |
888 |
R049f: P-C3H4 + H -> C3H3 + H2 { A = 8.50E+04 n = 2.70 E = 24.02 } |
R040f: A-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 } |
|
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 } |
|
889 |
|
|
890 |
# Same as for C2H4 |
# Same as for C2H4 |
891 |
R054f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 } |
R044f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 } |
892 |
R055f: A-C3H4 + OH -> C3H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 } |
R045f: A-C3H4 + OH -> C3H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 } |
893 |
R056f: A-C3H4 + CH3 -> C3H3 + CH4 { A = 2.06E-01 n = 3.94 E = 51.98 } |
R046f: A-C3H4 + CH3 -> C3H3 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 } |
894 |
R057f: A-C3H4 + HO2 -> C3H3 + H2O2 { A = 9.76E+10 n = 0.12 E = 97.78 } |
R047f: A-C3H4 + HO2 -> C3H3 + H2O2 { A = 9.76E+10 n = 0.12 E = 97.78 } |
895 |
|
|
896 |
# Nguyen, Peeters & Vereecken 2006 - rate |
# Nguyen, Peeters & Vereecken 2006 - rate |
897 |
# Leonori, Balucani et al. 2012 - products |
# Leonori, Balucani et al. 2012 - products |
898 |
R058f: A-C3H4 + O -> C2H4 + CO { A = 9.63E+06 n = 2.05 E = 0.75 } |
R048f: A-C3H4 + O -> C2H4 + CO { A = 9.63E+06 n = 2.05 E = 0.75 } |
899 |
|
|
900 |
|
# Liu, Maluc, Jonah 1988 |
901 |
|
R049f: A-C3H4 + OH -> CH2CO + CH3 { A = 4.03E+12 n = .00 E = -0.83 } |
902 |
|
|
903 |
|
|
904 |
|
# Propyne |
905 |
|
# ------- |
906 |
|
|
907 |
|
# Miller & Klippenstein 2003 (1bar) |
908 |
|
R050f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 } |
909 |
|
|
910 |
|
# Sheen, Rosado-Reyes, Tsang 2013 |
911 |
|
R051f: C2H2 + CH3 -> P-C3H4 + H { A = 1.48E+11 n = 0.60 E = 59.86 } |
912 |
|
R052f: P-C3H4 + H -> A-C3H4 + H { A = 1.58E+18 n = -1.00 E = 50.72 } |
913 |
|
|
914 |
|
# Miller, Senosiain, Klippenstein, Georgievskii 2008 - P=1bar |
915 |
|
R053f: P-C3H4 + H -> T-C3H5 { A = 8.83E+52 n =-12.36 E = 68.81 } |
916 |
|
R054f: P-C3H4 + H -> S-C3H5 { A = 1.53E+49 n =-11.97 E = 59.18 } |
917 |
|
|
918 |
|
# Giri, Fernandes, Bentz, Hippler, Olzmann 2011 |
919 |
|
R055f: P-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 } |
920 |
|
|
921 |
|
# 1/2 the rate for C2H6 |
922 |
|
R056f: P-C3H4 + H -> C3H3 + H2 { A = 8.50E+04 n = 2.70 E = 24.02 } |
923 |
|
R057f: P-C3H4 + O -> C3H3 + OH { A = 1.59E+01 n = 3.80 E = 13.10 } |
924 |
|
R058f: P-C3H4 + OH -> C3H3 + H2O { A = 8.05E+05 n = 2.22 E = 3.10 } |
925 |
|
R059f: P-C3H4 + CH3 -> C3H3 + CH4 { A = 1.73E+01 n = 3.44 E = 43.47 } |
926 |
|
R060f: P-C3H4 + HO2 -> C3H3 + H2O2 { A = 1.30E+02 n = 3.37 E = 66.58 } |
927 |
|
|
928 |
# Adapted from C2H2+O (half-half) |
# Adapted from C2H2+O (half-half) |
929 |
# Zhao, Wu, Zhao et al. 2009 - Products (singlet) |
# Zhao, Wu, Zhao et al. 2009 - Products (singlet) |
930 |
# Balucani, Leonori et al. 2014 - Products (triplet) |
# Balucani, Leonori et al. 2014 - Products (triplet) |
931 |
R059f: P-C3H4 + O -> C2H4 + CO { A = 1.85E+09 n = 1.28 E = 10.34 } |
R061f: P-C3H4 + O -> C2H4 + CO { A = 1.85E+09 n = 1.28 E = 10.34 } |
932 |
R959f: P-C3H4 + O -> HCCO + CH3 { A = 1.85E+09 n = 1.28 E = 10.34 } |
R062f: P-C3H4 + O -> HCCO + CH3 { A = 1.85E+09 n = 1.28 E = 10.34 } |
933 |
|
|
934 |
# From C2H2 + OH |
# From C2H2 + OH |
935 |
R060f: P-C3H4 + OH -> CH2CO + CH3 { A = 2.10E+01 n = 3.22 E = -1.76 } |
R063f: P-C3H4 + OH -> CH2CO + CH3 { A = 2.10E+01 n = 3.22 E = -1.76 } |
936 |
R061f: P-C3H4 + OH -> C2H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } |
R064f: P-C3H4 + OH -> C2H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } |
|
|
|
|
R062f: A-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 } |
|
|
R063f: P-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 } |
|
|
|
|
|
# Liu, Maluc, Jonah 1988 |
|
|
R064f: A-C3H4 + OH -> CH2CO + CH3 { A = 4.03E+12 n = .00 E = -0.83 } |
|
937 |
|
|
938 |
|
|
939 |
# Propenal |
# Propenal |
949 |
R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 10.10 } |
R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 10.10 } |
950 |
|
|
951 |
|
|
952 |
# Allyl radicals |
# Allyl radical |
953 |
# -------------- |
# ------------- |
|
|
|
|
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
|
|
# 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 |
|
# From C2H3 |
990 |
|
R085f: T-C3H5 + H -> P-C3H4 + H2 { A = 3.00E+13 n = .00 E = .00 } |
991 |
|
R086f: T-C3H5 + OH -> P-C3H4 + H2O { A = 5.00E+12 n = .00 E = .00 } |
992 |
|
R087f: T-C3H5 + O2 -> P-C3H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
993 |
|
R088f: T-C3H5 + CH3 -> P-C3H4 + CH4 { A = 9.03E+12 n = .00 E = -3.20 } |
994 |
|
|
995 |
|
# From C2H5 |
996 |
|
R089f: T-C3H5 + H -> A-C3H4 + H2 { A = 2.00E+12 n = .00 E = .00 } |
997 |
|
R090f: T-C3H5 + OH -> A-C3H4 + H2O { A = 2.41E+13 n = .00 E = .00 } |
998 |
|
R091f: T-C3H5 + O2 -> A-C3H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } |
999 |
|
R092f: T-C3H5 + CH3 -> A-C3H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 } |
1000 |
|
|
1001 |
|
R093f: T-C3H5 + O -> CH2CO + CH3 { A = 6.00E+13 n = .00 E = .00 } |
1002 |
|
R094 : T-C3H5 + HO2 -> CH2CO + CH3 + OH { A = 2.00E+13 n = .00 E = .00 } |
1003 |
|
|
1004 |
|
# Adapted from C2H3+O2 (both reactions lumped) |
1005 |
|
R095 : T-C3H5 + O2 -> CH2O + CH3 + CO { A = 8.72E+16 n = -1.49 E = 3.66 } |
1006 |
|
|
1007 |
|
|
1008 |
|
# Propen-1-yl radical |
1009 |
|
# ------------------- |
1010 |
|
# From C2H3 |
1011 |
|
|
1012 |
|
# Miller, Senosiain, Klippenstein, Georgievskii 2008 |
1013 |
|
# Refitted 800K-2500K - P=1bar |
1014 |
|
R096f: C2H2 + CH3 -> S-C3H5 { A = 7.45E+43 n =-10.13 E = 77.50 } |
1015 |
|
|
1016 |
|
R097f: S-C3H5 + H -> P-C3H4 + H2 { A = 1.50E+13 n = .00 E = .00 } |
1017 |
|
R098f: S-C3H5 + OH -> P-C3H4 + H2O { A = 2.50E+12 n = .00 E = .00 } |
1018 |
|
R099f: S-C3H5 + O2 -> P-C3H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
1019 |
|
R100f: S-C3H5 + CH3 -> P-C3H4 + CH4 { A = 4.52E+12 n = .00 E = -3.20 } |
1020 |
|
|
1021 |
R090f: T-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 } |
R101f: S-C3H5 + O -> C2H5 + CO { A = 6.00E+13 n = .00 E = .00 } |
1022 |
R091f: T-C3H5 + O -> CH3 + CH2CO { A = 6.00E+13 n = .00 E = .00 } |
R102 : S-C3H5 + HO2 -> C2H5 + CO + OH { A = 2.00E+13 n = .00 E = .00 } |
1023 |
R092 : T-C3H5 + OH -> CH3 + CH2CO + H { A = 5.00E+12 n = .00 E = .00 } |
|
1024 |
R093 : T-C3H5 + HO2 -> CH3 + CH2CO + OH { A = 2.00E+13 n = .00 E = .00 } |
R103f: S-C3H5 + O2 -> CH3CHO + HCO { A = 4.05E+17 n = -1.86 E = 4.88 } |
1025 |
R094f: T-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 } |
R104f: S-C3H5 + O2 -> CH3CHO + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 } |
|
R095f: T-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 } |
|
|
|
|
|
R096f: S-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 } |
|
|
R097f: S-C3H5 + O -> C2H4 + HCO { A = 6.00E+13 n = .00 E = .00 } |
|
|
R098 : S-C3H5 + OH -> C2H4 + HCO + H { A = 5.00E+12 n = .00 E = .00 } |
|
|
R099 : S-C3H5 + HO2 -> C2H4 + HCO + OH { A = 2.00E+13 n = .00 E = .00 } |
|
|
R100f: S-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 } |
|
|
R101f: S-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 } |
|
|
|
|
|
# Adapted from C2H5/C2H3+O2 |
|
|
R102f: T-C3H5 + O2 -> A-C3H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } |
|
|
R103f: T-C3H5 + O2 -> P-C3H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } |
|
|
R104f: S-C3H5 + O2 -> P-C3H4 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } |
|
|
R105 : T-C3H5 + O2 -> CH3 + CO + CH2O { A = 4.58E+16 n = -1.39 E = 4.25 } |
|
|
R106f: S-C3H5 + O2 -> CH3CHO + HCO { A = 4.58E+16 n = -1.39 E = 4.25 } |
|
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 |
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R120f: C3H6 + OH -> T-C3H5 + H2O { A = 4.33E+12 n = .00 E = 18.97 } |
1061 |
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1062 |
# Cavallotti, Leonori, Balucani et al. 2014 |
# Cavallotti, Leonori, Balucani et al. 2014 |
1063 |
# CH3CH replaced by C2H4 - 1bar |
# CH3CH replaced by C2H4 - 1bar |
1064 |
R120f: C3H6 + O -> CH2CHO + CH3 { A = 8.12E+08 n = 1.25 E = 2.26 } |
R121f: C3H6 + O -> CH2CHO + CH3 { A = 8.12E+08 n = 1.25 E = 2.26 } |
1065 |
R121f: C3H6 + O -> C2H4 + CH2O { A = 3.63E+10 n = 0.82 E = 7.65 } |
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 } |
R123f: C3H6 + O -> A-C3H5 + OH { A = 1.43E+02 n = 3.37 E = 0.73 } |
1067 |
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1068 |
# Rate from C3H8 + X (x0.5) |
# Rate from C3H8 + X (x0.5) |
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 |
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|
1072 |
# From C2H4 |
# From C2H4 |
1073 |
R126f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 1.03E-01 n = 3.94 E = 51.98 } |
R126f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 } |
1074 |
R127f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 5.15E-02 n = 3.94 E = 51.98 } |
R127f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 } |
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# Hexadiyene |
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# ---------- |
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# Lynch, Annesley, Aul, Yang, Tranter 2013 |
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R128f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6 { A = 7.50E+11 n = .00 E = .00 } |
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# Matsugi, Suma, Miyoshi 2011 |
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R129 : A-C3H5 + A-C3H5 -> C6H10 { A = 3.18E+13 n = -0.24 E = -2.46 } |
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# From C3H8 (x2) |
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R130 : C6H10 + H -> C6H9 + H2 { A = 1.52E+08 n = 1.86 E = 23.43 } |
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R131 : C6H10 + O -> C6H9 + OH { A = 9.52E+04 n = 2.71 E = 8.81 } |
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R132 : C6H10 + OH -> C6H9 + H2O { A = 3.62E+05 n = 2.44 E = -2.24 } |
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R133 : C6H10 + CH3 -> C6H9 + CH4 { A = 3.02E+00 n = 3.46 E = 29.93 } |
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R134 : C6H10 + HO2 -> C6H9 + H2O2 { A = 1.93E+04 n = 2.60 E = 58.20 } |
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# From C3H6 (x2) |
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R135 : C6H10 + H -> C4H7 + C2H4 { A = 5.34E+12 n = 0.47 E = 22.72 } |
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# Hexadiyenyl radical |
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# ------------------- |
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# From C2H5 |
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R136 : C6H9 + O -> C2H3CHO + A-C3H5 { A = 3.17E+13 n = 0.03 E = -1.65 } |
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R137 : C6H9 + HO2 -> C2H3CHO + A-C3H5 + OH { A = 3.10E+13 n = .00 E = .00 } |
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# From LLNL |
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R138 : C6H9 -> C4H6 + C2H3 { A = 2.50E+13 n = .00 E = 188.28 } |
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1075 |
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1076 |
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1077 |
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1165 |
H35f: C4H4 + H -> I-C4H3 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 } |
H35f: C4H4 + H -> I-C4H3 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 } |
1166 |
H36f: C4H4 + OH -> N-C4H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 } |
H36f: C4H4 + OH -> N-C4H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 } |
1167 |
H37f: C4H4 + OH -> I-C4H3 + H2O { A = 1.12E+04 n = 2.75 E = -3.28 } |
H37f: C4H4 + OH -> I-C4H3 + H2O { A = 1.12E+04 n = 2.75 E = -3.28 } |
1168 |
H38f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 1.03E-01 n = 3.94 E = 51.98 } |
H38f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 } |
1169 |
H39f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 5.15E-02 n = 3.94 E = 39.43 } |
H39f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 } |
1170 |
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|
1171 |
# From C2H4 |
# From C2H4 |
1172 |
H40f: C4H4 + O -> C3H3 + HCO { A = 6.00E+08 n = 1.45 E = -3.60 } |
H40f: C4H4 + O -> C3H3 + HCO { A = 6.00E+08 n = 1.45 E = -3.60 } |
1232 |
B11f: C4H6 + O -> N-C4H5 + OH { A = 7.12E+14 n = -0.23 E = 41.03 } |
B11f: C4H6 + O -> N-C4H5 + OH { A = 7.12E+14 n = -0.23 E = 41.03 } |
1233 |
B12f: C4H6 + OH -> N-C4H5 + H2O { A = 1.56E+05 n = 2.46 E = 7.78 } |
B12f: C4H6 + OH -> N-C4H5 + H2O { A = 1.56E+05 n = 2.46 E = 7.78 } |
1234 |
B13f: C4H6 + O2 -> N-C4H5 + HO2 { A = 4.22E+13 n = .00 E = 259.83 } |
B13f: C4H6 + O2 -> N-C4H5 + HO2 { A = 4.22E+13 n = .00 E = 259.83 } |
1235 |
B14f: C4H6 + CH3 -> N-C4H5 + CH4 { A = 2.06E-01 n = 3.94 E = 51.98 } |
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 } |
B15f: C4H6 + HO2 -> N-C4H5 + H2O2 { A = 1.66E+10 n = 0.36 E = 95.13 } |
1237 |
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1238 |
# Adapted from C2H4 - 3kcal |
# Adapted from C2H4 - 3kcal |
1240 |
B17f: C4H6 + O -> I-C4H5 + OH { A = 3.56E+14 n = -0.23 E = 28.48 } |
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 } |
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 } |
B19f: C4H6 + O2 -> I-C4H5 + HO2 { A = 2.11E+13 n = .00 E = 247.28 } |
1243 |
B20f: C4H6 + CH3 -> I-C4H5 + CH4 { A = 1.03E-01 n = 3.94 E = 39.43 } |
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 } |
B21f: C4H6 + HO2 -> I-C4H5 + H2O2 { A = 8.31E+09 n = 0.36 E = 82.58 } |
1245 |
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|
1246 |
# From C3H6 + O (x2) |
# From C3H6 + O (x2) |
1270 |
# Revised using A-C3H4+H->P-C3H4+H |
# 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 } |
B30f: D-C4H6 + H -> P-C3H4 + CH3 { A = 2.55E+18 n = -1.09 E = 47.84 } |
1272 |
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1273 |
# Revised based on C3H6+R |
# Revised based on C3H6+X->A-C3H5 |
1274 |
B31f: D-C4H6 -> I-C4H5 + H { A = 1.91E+54 n =-11.28 E = 464.83 } |
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 = 1.42E+04 n = 2.82 E = 14.23 } |
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 = 9.50E+04 n = 2.68 E = 15.55 } |
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 = 9.00E+04 n = 2.59 E = 1.74 } |
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 } |
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 = 7.00E+13 n = .00 E = 77.40 } |
B36f: D-C4H6 + CH3 -> I-C4H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 } |
1280 |
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1281 |
# From A-C3H4+R |
# From C3H6+X->T-C3H5 |
1282 |
B37f: D-C4H6 + M0 -> S-C4H5 + H + M0 { A = 5.38E+42 n = -6.81 E = 420.61 } |
#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 = 1.16E+07 n = 2.23 E = 55.80 } |
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 = 2.23E+04 n = 2.75 E = 9.27 } |
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 = 2.06E-01 n = 3.94 E = 51.98 } |
B40f: D-C4H6 + CH3 -> S-C4H5 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 } |
1286 |
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1287 |
# From A-C3H4 + O |
# From A-C3H4 + O |
1288 |
B41f: D-C4H6 + O -> C3H6 + CO { A = 9.63E+06 n = 2.05 E = 0.75 } |
B41f: D-C4H6 + O -> C3H6 + CO { A = 9.63E+06 n = 2.05 E = 0.75 } |
1441 |
# Reactions of OQ'OOH |
# Reactions of OQ'OOH |
1442 |
# all products lumped |
# all products lumped |
1443 |
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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 |
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1446 |
# Reactions of QO |
# Reactions of QO |
1447 |
# all products lumped |
# all products lumped |
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 |
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|
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 |
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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 |
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# Choi, Xia, Park & Lin 2000 |
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T23f: A1--C6H5 + CH2O -> A1-C6H6 + HCO { A = 8.55E+04 n = 2.19 E = 0.16 } |
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# Xia & Lin 2000 |
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T24f: A1CH2O-C7H7O -> A1CHO-C7H6O + H { A = 1.27E+13 n = .00 E = 86.19 } |
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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 |
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T25f: A1CH2O-C7H7O -> A1-C6H6 + HCO { A = 2.37E+32 n = -6.10 E = 120.54 } |
2321 |
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2322 |
|
# Choi, Xia, Park, Lin 2000 - written as reverse |
2323 |
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T26f: A1CHO-C7H6O + H -> A1--C6H5 + CH2O { A = 7.38E+13 n = -0.10 E = 50.49 } |
2324 |
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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 } |
2349 |
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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 |
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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 |
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2805 |
# Methoxy-Naphthyl |
# Methoxy-Naphthyl |
2806 |
# ---------------- |
# ---------------- |
2807 |
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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 |
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|
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 } |
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 |
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|
3189 |
Let M10= 2.5 [H2] + 16.3 [H2O] + 0.88 [AR] + 1.0 [OTHER]. |
Let M10= 2.5 [H2] + 16.3 [H2O] + 0.88 [AR] + 1.0 [OTHER]. |
3190 |
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|
3191 |
|
Let M11= 2.0 [H2] + 6.0 [H2O] + 0.85 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 1.0 [OTHER]. |
3192 |
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