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Revision 2.3 - (hide annotations) (download)
Wed Mar 25 01:15:43 2015 UTC (9 years ago) by gblanqu
Branch: MAIN
CVS Tags: HEAD
Changes since 2.2: +305 -312 lines 
Reactions
-C2H5+OH: reaction removed
-A1CHO+H: CH2O displacement reaction added

Rates/products
-CH3+O: products and rates updated
-CH3+OH: rates updated
-C2H4+CH3: rate corrected
-C4H4+CH3: rate revised based on C2H4
-C4H6+CH3: rate revised based on C2H4
-DC4H6+X: rates/reactions revised based on C3H6
-OC6H11OOH decomp: products fixed
-A1OH+X: rates revised from revised CH3OH
-A1CH2O decomp: HPL rate replaced by 1atm rate
-HOA1CH3+X: rates revised from revised CH3OH
-A2CH2O decomp: rate revised from revised A1CH2O

Revised CH3OH submodel
-whole CH3OH PES revised (products and rates)
-CH3O+O2: updated rate
-CH2OH+O2: updated rate
-CH3OH+H/OH/CH3/O2/HO2: updated rates

Revised/simplified C3H4/C3H5 submodel
-reactions re-ordered
-AC3H4+CH3: rate updated because of C2H4+CH3
-C3H4+C2H: reactions removed
-C6H10/C6H9 species/reactions removed
-AC3H5+O: rates and products updated
-AC3H5+OH/HCO/HO2: reactions removed
-TC3H5+R: reactions added/revised based on C2H3/C2H5
-SC3H5+R: reactions added/revised based on C2H3
-C3H6 decomp: rates and products updated
-C3H6+H/CH3: rates revised based on smaller HC
-C3H6+OH: rates revised from newer litt.
1 gblanqu 2.0 Let allowed atoms be C, H, O, N, AR.
2     Let additional species be N2.
3     Let temperature exponent be n_k.
4     Let order of reaction be n.
5     Let units for A be [ cm^(3(n-1)) / ( s * mole^(n-1) * K^n_k ) ].
6     Let units for E be [ kJ / mole ].
7     Let symbol for soot be SOOT.
8    
9    
10     #=========================================================================#
11     # #
12     # "An Improved H2/O2 Mechanism #
13     # based on Recent Shock Tube/Laser Absorption Measurements" #
14     # Hong, Davidson, Hanson, Combust. Flame (2011) #
15     # #
16     #=========================================================================#
17    
18    
19     # Hydrogen/oxygen
20     # ---------------
21    
22     1f: H + O2 -> O + OH { A = 1.04E+14 n = .00 E = 63.96 }
23     2f: O + H2 -> H + OH { A = 3.82E+12 n = .00 E = 33.25 }
24     3f: O + H2 -> H + OH { A = 8.79E+14 n = .00 E = 80.21 }
25     4f: OH + H2 -> H + H2O { A = 2.17E+08 n = 1.52 E = 14.46 }
26     5f: OH + OH -> O + H2O { A = 3.57E+04 n = 2.40 E = -8.83 }
27    
28     # Davis et al. 2005
29     6f: 2 H + M1 -> H2 + M1 { A = 1.78E+18 n = -1.00 E = .00 }
30     7f: 2 H + H2 -> H2 + H2 { A = 9.00E+16 n = -0.60 E = .00 }
31     8f: 2 H + H2O -> H2 + H2O { A = 5.62E+19 n = -1.25 E = .00 }
32     9f: 2 H + CO2 -> H2 + CO2 { A = 5.50E+20 n = -2.00 E = .00 }
33    
34     10f: O + H + M2 -> OH + M2 { A = 4.71E+18 n = -1.00 E = .00 }
35     11f: O + O + M3 -> O2 + M3 { A = 6.16E+15 n = -0.50 E = .00 }
36     12f: O + O + AR -> O2 + AR { A = 1.89E+13 n = .00 E = -7.48 }
37    
38     # All rates recombined into a single
39     # Similar to Davis et al. 2005
40     # Collider efficiency evaluated at 1200K
41     13f: H + O2 + M4 -> HO2 + M4 { Ai= 5.59E+13 ni= 0.20 Ei= .00
42     A = 2.65E+19 n = -1.30 E = .00
43     fca = 0.3 fcta = 1.0E-10
44     fcb = 0.7 fctb = 1.0E+10
45     fcc = 1.0 fctc = 1.0E+10 }
46    
47     14f: H2O + M5 -> OH + H + M5 { A = 6.06E+27 n = -3.31 E = 505.30 }
48     15f: H2O + H2O -> OH + H + H2O { A = 1.00E+26 n = -2.44 E = 502.75 }
49    
50    
51     # Hydroperoxy radical
52     # -------------------
53    
54     16f: HO2 + H -> H2 + O2 { A = 3.66E+06 n = 2.09 E = -6.07 }
55     17f: HO2 + H -> O + H2O { A = 1.45E+12 n = .00 E = .00 }
56     18f: HO2 + H -> OH + OH { A = 7.08E+13 n = .00 E = 1.26 }
57     19f: HO2 + O -> OH + O2 { A = 1.63E+13 n = .00 E = -1.86 }
58    
59     20f: HO2 + OH -> H2O + O2 { A = 2.89E+13 n = .00 E = -2.09 }
60     21f: HO2 + HO2 -> H2O2 + O2 { A = 1.30E+11 n = .00 E = -6.71 }
61     22f: HO2 + HO2 -> H2O2 + O2 { A = 4.20E+14 n = .00 E = 50.12 }
62    
63    
64     # Hydrogen peroxide
65     # -----------------
66    
67     # Low P from Hong et al. 2011 - refitted
68     # Rest from Davis et al. 2005
69     23f: 2 OH + M6 -> H2O2 + M6 { A = 2.73E+19 n = -1.50 E = -9.59
70     Ai= 1.11E+14 ni= -0.37 Ei= .00
71     fcA = 0.2654 fctA = 94
72     fcb = 0.7346 fctb = 1756
73     fcc = 1.0 fctc = 5182 }
74    
75     24f: H2O2 + H -> H2O + OH { A = 1.02E+13 n = .00 E = 14.97 }
76     25f: H2O2 + H -> HO2 + H2 { A = 1.21E+07 n = 2.00 E = 21.76 }
77     26f: H2O2 + O -> HO2 + OH { A = 8.43E+11 n = .00 E = 16.61 }
78     27f: H2O2 + OH -> HO2 + H2O { A = 1.74E+12 n = .00 E = 1.33 }
79     28f: H2O2 + OH -> HO2 + H2O { A = 7.59E+13 n = .00 E = 29.77 }
80    
81    
82    
83     #=========================================================================#
84     # #
85     # "An optimized kinetic model of H2/CO combustion" #
86     # Davis, Joshi, Wang, and Egolfopoulos #
87     # Proc. Comb. Inst. 30 (2005) 1283-1292 #
88     # #
89     #=========================================================================#
90    
91    
92     # Carbon oxides
93     # -------------
94    
95     30f: CO + O + M7 -> CO2 + M7 { A = 1.17E+24 n = -2.79 E = 17.54
96     Ai= 1.36E+10 ni= .00 Ei= 9.97
97     fcc = 1.0 fctc = 0.0 }
98     31f: CO + OH -> CO2 + H { A = 8.00E+11 n = 0.14 E = 30.76 }
99     32f: CO + OH -> CO2 + H { A = 8.78E+10 n = 0.03 E = -0.07 }
100     33f: CO + O2 -> CO2 + O { A = 1.12E+12 n = .00 E = 199.58 }
101     34f: CO + HO2 -> CO2 + OH { A = 3.01E+13 n = .00 E = 96.23 }
102    
103     35f: HCO + M8 -> CO + H + M8 { A = 1.87E+17 n = -1.00 E = 71.13 }
104     36f: HCO + H2O -> CO + H + H2O { A = 2.24E+18 n = -1.00 E = 71.13 }
105    
106     37f: HCO + H -> CO + H2 { A = 1.20E+14 n = .00 E = .00 }
107     38f: HCO + O -> CO + OH { A = 3.00E+13 n = .00 E = .00 }
108     39f: HCO + OH -> CO + H2O { A = 3.02E+13 n = .00 E = .00 }
109    
110     40f: HCO + O -> CO2 + H { A = 3.00E+13 n = .00 E = .00 }
111    
112     # New fit to experimental data
113     # Colbergs & Friedrichs 2006
114     41f: HCO + O2 -> CO + HO2 { A = 5.31E+10 n = 0.69 E = -0.52 }
115    
116    
117    
118     #=========================================================================#
119     # #
120 gblanqu 2.2 # Kinetics of Excited states compiled mostly from #
121     # Kathrotia, Fikri, Bozkurt, Hartmann, Riedel, Schulz - Comb. Flame 2010 #
122     # Bozkurt, Fiki, Schulz - Appl Phys B (2012) #
123     # (some rates reduced to collison limit) #
124 gblanqu 2.0 # #
125     #=========================================================================#
126    
127    
128     # Excited OH*
129     # -----------
130    
131 gblanqu 2.2 # Reduced by 2 to match abs values
132     E01f: O + H + M10 -> S-OH + M10 { A = 3.00E+12 n = .00 E = 25.00 }
133     E02f: CH + O2 -> S-OH + CO { A = 8.00E+10 n = .00 E = .00 }
134    
135     E03f: S-OH -> OH { A = 1.45E+06 n = .00 E = .00 }
136     E04f: S-OH + AR -> OH + AR { A = 1.69E+12 n = .00 E = 17.32 }
137     E05f: S-OH + N2 -> OH + N2 { A = 1.08E+11 n = 0.50 E = -5.19 }
138     E06f: S-OH + O2 -> OH + O2 { A = 2.10E+12 n = 0.50 E = -2.02 }
139     E07f: S-OH + H2O -> OH + H2O { A = 1.55E+12 n = 0.50 E = -3.61 }
140     E08f: S-OH + CO -> OH + CO { A = 2.28E+12 n = 0.50 E = -3.30 }
141     E09f: S-OH + CO2 -> OH + CO2 { A = 1.61E+12 n = 0.50 E = -4.06 }
142 gblanqu 2.0
143    
144     # Excited CH*
145     # -----------
146    
147 gblanqu 2.2 E11f: C + H + M0 -> S-CH + M0 { A = 3.63E+13 n = .00 E = .00 }
148 gblanqu 2.0
149 gblanqu 2.2 # Devreindt, Peeters et al. 1997
150     E12f: C2H + O -> S-CH + CO { A = 1.44E+13 n = .00 E = 1.91 }
151 gblanqu 2.0
152 gblanqu 2.2 E13f: S-CH -> CH { A = 1.86E+06 n = .00 E = .00 }
153     E14f: S-CH + AR -> CH + AR { A = 3.13E+11 n = .00 E = .00 }
154     E15f: S-CH + N2 -> CH + N2 { A = 3.03E+02 n = 3.40 E = -1.70 }
155     E16f: S-CH + O2 -> CH + O2 { A = 2.48E+06 n = 2.14 E = -7.20 }
156     E17f: S-CH + H2O -> CH + H2O { A = 5.30E+13 n = .00 E = .00 }
157     E18f: S-CH + CO -> CH + CO { A = 2.44E+12 n = 0.50 E = .00 }
158     E19f: S-CH + CO2 -> CH + CO2 { A = 2.40E-01 n = 4.30 E = -7.10 }
159 gblanqu 2.0
160    
161    
162     #=========================================================================#
163     # #
164     # GRI-MECH version 3.0 #
165     # http://www.me.berkeley.edu/gri_mech/ #
166     # #
167     # Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W. Moriarty #
168     # Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K. Hanson, #
169     # Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, Zhiwei Qin #
170     # #
171     #=========================================================================#
172    
173     # Carbon
174     # ------
175    
176     G01f: C + OH -> CO + H { A = 5.00E+13 n = .00 E = .00 }
177     G02f: C + O2 -> CO + O { A = 5.80E+13 n = .00 E = 2.41 }
178    
179    
180     # Methylidyne
181     # -----------
182    
183     # Back to value before GRI opt
184     # Dean, Davidson, Hanson 1991
185     G03f: CH + H -> C + H2 { A = 1.10E+14 n = .00 E = .00 }
186    
187     G04f: CH + O -> CO + H { A = 5.70E+13 n = .00 E = .00 }
188     G05f: CH + OH -> HCO + H { A = 3.00E+13 n = .00 E = .00 }
189     G06f: CH + H2 -> T-CH2 + H { A = 1.08E+14 n = .00 E = 13.01 }
190     G07f: CH + H2 + M9 -> CH3 + M9 { A = 4.82E+25 n = -2.80 E = 2.47
191     Ai= 1.97E+12 ni= 0.43 Ei= -1.55
192     fcA = 0.422 fctA = 122
193     fcb = 0.578 fctb = 2535
194     fcc = 1.0 fctc = 9365 }
195     G08f: CH + H2O -> CH2O + H { A = 5.71E+12 n = .00 E = -3.16 }
196     G09f: CH + O2 -> HCO + O { A = 6.71E+13 n = .00 E = .00 }
197     G10f: CH + CO + M9 -> HCCO + M9 { A = 2.69E+28 n = -3.74 E = 8.10
198     Ai= 5.00E+13 ni= .00 Ei= .00
199     fcA = 0.4243 fctA = 237
200     fcb = 0.5757 fctb = 1652
201     fcc = 1.0 fctc = 5069 }
202     G11f: CH + CO2 -> HCO + CO { A = 1.90E+14 n = .00 E = 66.07 }
203    
204    
205     # Methylene (triplet)
206     # -------------------
207    
208 gblanqu 2.2 # Ai reduced due to collision limit
209     G12f: T-CH2 + H + M9 -> CH3 + M9 { A = 1.04E+26 n = -2.76 E = 6.69
210     Ai= 4.19E+14 ni= .00 Ei= .00
211 gblanqu 2.0 fcA = 0.438 fctA = 91
212     fcb = 0.562 fctb = 5836
213     fcc = 1.0 fctc = 8552 }
214 gblanqu 2.2 G13f: T-CH2 + O -> HCO + H { A = 8.00E+13 n = .00 E = .00 }
215     G14f: T-CH2 + OH -> CH2O + H { A = 2.00E+13 n = .00 E = .00 }
216     G15f: T-CH2 + OH -> CH + H2O { A = 1.13E+07 n = 2.00 E = 12.55 }
217     G16f: T-CH2 + H2 -> CH3 + H { A = 5.00E+05 n = 2.00 E = 30.25 }
218 gblanqu 2.0
219     # Alvarez, Moore, 1994
220     # Lee, Matsui, Chen, Wang 2012
221     # (revised branching ratios 0.58/0.20/0.22)
222 gblanqu 2.2 G17f: T-CH2 + O2 -> HCO + OH { A = 9.57E+12 n = .00 E = 7.27 }
223     G18f: T-CH2 + O2 -> CH2O + O { A = 3.30E+12 n = .00 E = 7.27 }
224     G19f: T-CH2 + O2 -> CO2 + H2 { A = 3.63E+12 n = .00 E = 7.27 }
225    
226     G20f: T-CH2 + HO2 -> CH2O + OH { A = 2.00E+13 n = .00 E = .00 }
227     G21f: T-CH2 + C -> C2H + H { A = 5.00E+13 n = .00 E = .00 }
228     G22f: T-CH2 + CO + M9 -> CH2CO + M9 { A = 2.69E+33 n = -5.11 E = 29.69
229 gblanqu 2.0 Ai= 8.10E+11 ni= .50 Ei= 18.87
230     fcA = 0.4093 fctA = 275
231     fcb = 0.5907 fctb = 1226
232     fcc = 1.0 fctc = 5185 }
233 gblanqu 2.2 G23f: T-CH2 + CH -> C2H2 + H { A = 4.00E+13 n = .00 E = .00 }
234     G24f: T-CH2 + T-CH2 -> C2H2 + H2 { A = 1.60E+15 n = .00 E = 49.97 }
235     G25 : T-CH2 + T-CH2 -> C2H2 + 2 H { A = 2.00E+14 n = .00 E = 45.98 }
236 gblanqu 2.0
237    
238     # Methylene (singlet)
239     # -------------------
240    
241 gblanqu 2.2 G26f: S-CH2 + N2 -> T-CH2 + N2 { A = 1.50E+13 n = .00 E = 2.51 }
242     G27f: S-CH2 + AR -> T-CH2 + AR { A = 9.00E+12 n = .00 E = 2.51 }
243     G28f: S-CH2 + CO -> T-CH2 + CO { A = 9.00E+12 n = .00 E = .00 }
244     G29f: S-CH2 + CO2 -> T-CH2 + CO2 { A = 7.00E+12 n = .00 E = .00 }
245     G30f: S-CH2 + H2O -> T-CH2 + H2O { A = 3.00E+13 n = .00 E = .00 }
246    
247     G31f: S-CH2 + H -> CH + H2 { A = 3.00E+13 n = .00 E = .00 }
248     G32f: S-CH2 + O -> CO + H2 { A = 1.50E+13 n = .00 E = .00 }
249     G33f: S-CH2 + O -> HCO + H { A = 1.50E+13 n = .00 E = .00 }
250     G34f: S-CH2 + H2 -> CH3 + H { A = 7.00E+13 n = .00 E = .00 }
251     G35 : S-CH2 + O2 -> CO + OH + H { A = 2.80E+13 n = .00 E = .00 }
252     G36f: S-CH2 + O2 -> CO + H2O { A = 1.20E+13 n = .00 E = .00 }
253 gblanqu 2.3
254     G37f: S-CH2 + OH -> CH2O + H { A = 3.00E+13 n = .00 E = .00 }
255     G38 : S-CH2 + H2O -> CH2O + H2 { A = 6.82E+10 n = .25 E = -3.91 }
256     G39f: S-CH2 + CO2 -> CH2O + CO { A = 1.40E+13 n = .00 E = .00 }
257 gblanqu 2.0
258    
259     # Formaldehyde
260     # ------------
261    
262 gblanqu 2.2 # Fridrichs, Davidson, Hanson 2004
263     # k0 fitted to reproduce k(1atm) - Same Fc as before
264 gblanqu 2.3 G40f: CH2O + M9 -> HCO + H + M9 { A = 1.11E+40 n = -6.42 E = 420.33
265 gblanqu 2.2 Ai= 8.36E+17 ni= -0.50 Ei= 373.00
266     fcA = 0.2176 fctA = 271
267     fcb = 0.7824 fctb = 2755
268     fcc = 1.0 fctc = 6570 }
269 gblanqu 2.3 G41f: CH2O + M9 -> CO + H2 + M9 { A = 1.47E+45 n = -7.83 E = 405.10
270 gblanqu 2.2 Ai= 1.23E+14 ni= .00 Ei= 347.00
271     fcA = 0.068 fctA = 197
272     fcb = 0.932 fctb = 1540
273     fcc = 1.0 fctc = 10300 }
274    
275     # Wang, Dames, Davidson, Hanson 2014
276 gblanqu 2.3 G42f: CH2O + H -> HCO + H2 { A = 5.86E+03 n = 3.13 E = 6.34 }
277 gblanqu 2.0
278 gblanqu 2.2 # Xu, Zhu, Lin 2006
279 gblanqu 2.3 G43f: CH2O + OH -> HCO + H2O { A = 1.94E+06 n = 2.11 E = -7.06 }
280 gblanqu 2.0
281 gblanqu 2.3 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 gblanqu 2.2
285     # Nguyen, Nguyen, Nguyen, Hoang, Vereecken 2014
286     # (reduced due to collision limit)
287 gblanqu 2.3 G47f: CH2O + CH -> CH2CO + H { A = 2.68E+14 n = -0.32 E = -3.21 }
288 gblanqu 2.0
289    
290     # Methyl radical
291     # --------------
292    
293     # Golden 2013
294     # Baulch et al.; Troe Ushakov
295 gblanqu 2.3 G48f: CH3 + H + M9 -> CH4 + M9 { A = 2.79E+34 n = -5.10 E = 11.65
296 gblanqu 2.0 Ai= 4.36E+13 ni= 0.19 Ei= .00
297     fcA = 0.37 fctA = 61
298     fcb = 0.63 fctb = 3315
299     fcc = 1.0 fctc = 1e10 }
300    
301 gblanqu 2.3 # Harding, Klippenstein, Georgievskii 2005 - Total rate
302     # Xu, Ragunath, Lin 2015 - Branching ratios
303     G49f: CH3 + O -> CH2O + H { A = 3.32E+13 n = 0.05 E = -0.57 }
304     G50f: CH3 + O -> HCO + H2 { A = 2.22E+13 n = 0.05 E = -0.57 }
305    
306     # Jasper, Klippenstein, Harding, Ruscic 2007 - fitted 1atm
307     # rate for S-CH2 80% larger than Xu, Xu, Lin 2007
308     G51f: CH3 + OH -> T-CH2 + H2O { A = 4.24E+04 n = 2.57 E = 16.73 }
309     G52f: CH3 + OH -> S-CH2 + H2O { A = 1.81E+15 n = -0.77 E = 5.54 }
310 gblanqu 2.0
311     # Petersen et al. 2007
312 gblanqu 2.3 G53f: CH3 + O2 -> CH3O + O { A = 1.38E+13 n = .00 E = 127.70 }
313     G54f: CH3 + O2 -> CH2O + OH { A = 5.87E+11 n = .00 E = 57.91 }
314     G55f: CH3 + O2 + M0 -> CH3O2 + M0 { A = 3.82E+31 n = -4.89 E = 14.36
315 gblanqu 2.0 Ai= 1.01E+08 ni= 1.63 Ei= .00
316     fca = 0.955 fcta = 880.1
317     fcb = 0.045 fctb = 2.5E+9
318     fcc = 1 fctc = 1.786E+09 }
319 gblanqu 2.3 G56f: CH3O2 + CH3 -> CH3O + CH3O { A = 1.00E+13 n = .00 E = -5.02 }
320     G57 : CH3O2 + CH3O2 -> CH3O + CH3O + O2 { A = 1.40E+16 n = -1.61 E = 7.78 }
321     G58 : CH3O2 + HO2 -> CH3O + OH + O2 { A = 2.47E+11 n = .00 E = -6.57 }
322     G59 : CH3O2 + CH2O -> CH3O + OH + HCO { A = 1.99E+12 n = .00 E = 48.83 }
323 gblanqu 2.0
324     # Jasper, Klippensteion, Harding 2009
325 gblanqu 2.3 G60f: CH3 + HO2 -> CH3O + OH { A = 1.00E+12 n = 0.29 E = -2.87 }
326     G61f: CH3 + HO2 -> CH4 + O2 { A = 1.19E+05 n = 2.23 E = -12.65 }
327 gblanqu 2.0
328 gblanqu 2.3 G62f: CH3 + H2O2 -> CH4 + HO2 { A = 2.45E+04 n = 2.47 E = 21.67 }
329     G63f: CH3 + HCO -> CH4 + CO { A = 2.65E+13 n = .00 E = .00 }
330     G64f: CH3 + CH2O -> CH4 + HCO { A = 3.32E+03 n = 2.81 E = 24.52 }
331 gblanqu 2.2
332 gblanqu 2.3 G65f: CH3 + C -> C2H2 + H { A = 5.00E+13 n = .00 E = .00 }
333     G66f: CH3 + CH -> C2H3 + H { A = 3.00E+13 n = .00 E = .00 }
334     G67f: CH3 + T-CH2 -> C2H4 + H { A = 1.00E+14 n = .00 E = .00 }
335     G68f: CH3 + S-CH2 -> C2H4 + H { A = 1.20E+13 n = .00 E = -2.39 }
336     G69f: CH3 + CH3 -> C2H5 + H { A = 6.84E+12 n = 0.10 E = 44.35 }
337 gblanqu 2.0
338    
339 gblanqu 2.3 # Methoxy/hydroxymethyl radicals
340     # ------------------------------
341 gblanqu 2.0
342 gblanqu 2.2 # Dames & Golden 2013
343 gblanqu 2.3 G70f: CH2OH + M11 -> CH2O + H + M11 { A = 3.50E+21 n = -1.99 E = 100.41
344 gblanqu 2.2 Ai= 7.37E+10 ni= 0.81 Ei= 165.61
345     fcA = 0.156 fctA = 900
346     fcb = 0.844 fctb = 1
347     fcc = 1.0 fctc = 3315 }
348 gblanqu 2.3 G71f: CH3O + M11 -> CH2O + H + M11 { A = 6.02E+16 n = -0.55 E = 75.41
349 gblanqu 2.2 Ai= 1.13E+10 ni= 1.21 Ei= 100.77
350     fcA = 0.659 fctA = 28
351     fcb = 0.341 fctb = 1000
352     fcc = 1.0 fctc = 2339 }
353    
354 gblanqu 2.0
355 gblanqu 2.3 # Xu, Xu, Lin 2007
356     G72f: CH3O + H -> CH3 + OH { A = 4.65E+13 n = 0.28 E = 0.12 }
357     G73f: CH2OH + H -> CH3 + OH { A = 1.82E+13 n = 0.16 E = 0.47 }
358     G74f: CH3O + H -> CH2O + H2 { A = 7.59E+08 n = 1.50 E = -2.17 }
359     G75f: CH2OH + H -> CH2O + H2 { A = 4.01E+06 n = 1.86 E = 0.62 }
360    
361     G76f: CH3O + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 }
362     G77f: CH3O + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 }
363    
364     # Chai, Hu, Dibble 2014
365     G78f: CH3O + O2 -> CH2O + HO2 { A = 2.29E+03 n = 2.40 E = 1.73 }
366 gblanqu 2.0
367 gblanqu 2.3 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 gblanqu 2.0
370 gblanqu 2.3 # Grotheer et al. 1988
371     G81f: CH2OH + O2 -> CH2O + HO2 { A = 2.41E+14 n = .00 E = 20.99 }
372 gblanqu 2.0
373    
374     # Methane
375     # -------
376    
377 gblanqu 2.3 G82f: CH4 + H -> CH3 + H2 { A = 6.60E+08 n = 1.62 E = 45.36 }
378     G83f: CH4 + O -> CH3 + OH { A = 1.02E+09 n = 1.50 E = 35.98 }
379     G84f: CH4 + OH -> CH3 + H2O { A = 1.00E+08 n = 1.60 E = 13.05 }
380     G85f: CH4 + T-CH2 -> CH3 + CH3 { A = 2.46E+06 n = 2.00 E = 34.60 }
381     G86f: CH4 + S-CH2 -> CH3 + CH3 { A = 1.60E+13 n = .00 E = -2.39 }
382 gblanqu 2.0
383 gblanqu 2.3 G87f: CH4 + CH -> C2H4 + H { A = 6.00E+13 n = .00 E = .00 }
384 gblanqu 2.0
385    
386     # Methanol
387     # --------
388    
389 gblanqu 2.3 # Jasper, Klippenstein, Harding, Ruscic 2007 - refitted
390     G90f: CH3OH + M9 -> CH3 + OH + M9 { A = 5.39E+51 n = -9.36 E = 435.03
391     Ai= 2.08E+18 ni= -0.61 Ei= 387.21
392     fcA = 0.2344 fctA = 59.51
393     fcb = 0.7656 fctb = 1910
394     fcc = 1.0 fctc = 9374 }
395     G91f: CH3OH + M9 -> S-CH2 + H2O + M9 { A = 7.76E+48 n = -8.68 E = 420.25
396     Ai= 3.12E+18 ni= -1.02 Ei= 383.74
397     fcA = 0.0078 fctA = 47310
398     fcb = 0.9922 fctb = 943
399     fcc = 1.0 fctc = 47110 }
400    
401     # Meana-Paneda, Truhlar, Fernandez-Ramos 2011
402     G92f: CH3OH + H -> CH2OH + H2 { A = 1.54E+06 n = 2.35 E = 24.73 }
403     G93f: CH3OH + H -> CH3O + H2 { A = 5.48E+06 n = 2.15 E = 46.44 }
404    
405     G94f: CH3OH + O -> CH2OH + OH { A = 3.88E+05 n = 2.50 E = 12.97 }
406     G95f: CH3OH + O -> CH3O + OH { A = 1.30E+05 n = 2.50 E = 20.92 }
407    
408     # Zaczek, Lam, Davidson, Hanson 2014 - Total rate
409     # Rasmussen, Wassard et al. 2008 - branching ratios
410     G96f: CH3OH + OH -> CH2OH + H2O { A = 5.14E+04 n = 2.62 E = -2.85 }
411     G97f: CH3OH + OH -> CH3O + H2O { A = 5.71E+03 n = 2.62 E = -2.85 }
412    
413     # Peukert & Michael 2013
414     G98f: CH3OH + CH3 -> CH2OH + CH4 { A = 4.90E+12 n = 0.01 E = 63.09 }
415     G99f: CH3OH + CH3 -> CH3O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 }
416    
417     # Klippenstein, Harding, Davis, Tomlin, Skodje 2011
418     G100: CH3OH + O2 -> CH2OH + HO2 { A = 3.58E+05 n = 2.27 E = 178.92 }
419    
420     # Alecu & Truhlar 2011
421     G101f: CH3OH + HO2 -> CH2OH + H2O2 { A = 1.62E-04 n = 4.99 E = 44.26 }
422     G102f: CH3OH + HO2 -> CH3O + H2O2 { A = 8.65E-01 n = 3.89 E = 77.04 }
423 gblanqu 2.0
424    
425     # Acetyl radical
426     # --------------
427    
428     G104f: C2H + H + M9 -> C2H2 + M9 { A = 2.60E+33 n = -4.80 E = 7.95
429     Ai= 1.00E+17 ni= -1.00 Ei= .00
430     fcA = 0.3536 fctA = 132
431     fcb = 0.6464 fctb = 1315
432     fcc = 1.0 fctc = 5566 }
433     G105f: C2H + O -> CH + CO { A = 5.00E+13 n = .00 E = .00 }
434     G106f: C2H + OH -> HCCO + H { A = 2.00E+13 n = .00 E = .00 }
435     G107f: C2H + O2 -> HCO + CO { A = 1.00E+13 n = .00 E = -3.16 }
436    
437     # Carl, Vereecken & Peeters 2007
438     G108f: C2H + H2 -> C2H2 + H { A = 2.36E+05 n = 2.57 E = 1.08 }
439    
440    
441     # Ketenyl radical
442     # ---------------
443    
444     G109f: HCCO + H -> S-CH2 + CO { A = 1.00E+14 n = .00 E = .00 }
445     G110f: HCCO + CH -> C2H2 + CO { A = 5.00E+13 n = .00 E = .00 }
446     G111f: HCCO + T-CH2 -> C2H3 + CO { A = 3.00E+13 n = .00 E = .00 }
447     G112f: HCCO + CH3 -> C2H4 + CO { A = 5.00E+13 n = .00 E = .00 }
448    
449 gblanqu 2.2 # 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 gblanqu 2.0
453     # Mai, Raghunath, Le, Huynh, Nam, Lin 2014
454 gblanqu 2.2 # 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 gblanqu 2.0 G116f: HCCO + OH -> T-CH2 + CO2 { A = 8.97E+04 n = 2.09 E = -9.19 }
457    
458     # Klippenstein, Miller, Harding 2002
459     G117 : HCCO + O2 -> CO2 + CO + H { A = 4.78E+12 n = -0.14 E = 4.81 }
460     G118 : HCCO + O2 -> 2CO + OH { A = 1.91E+11 n = -0.02 E = 4.28 }
461    
462    
463     # Acetylene
464     # ---------
465    
466     # Miller & Klippenstein 2004
467     # Refitted TROE form
468 gblanqu 2.2 G119f: C2H2 + H + M9 -> C2H3 + M9 { A = 9.06E+31 n = -4.66 E = 15.82
469 gblanqu 2.0 Ai= 1.71E+10 ni= 1.27 Ei= 11.33
470     fcA = 0.751 fctA = 12.1
471     fcb = 0.249 fctb = 10000
472     fcc = 1.0 fctc = 5493 }
473    
474     # Nguyen, Vereecken, Peeters 2006 - Total rate
475     # Rajak & Maiti 2010 - Branching ratios
476     G120f: C2H2 + O -> HCCO + H { A = 2.96E+09 n = 1.28 E = 10.34 }
477     G121f: C2H2 + O -> T-CH2 + CO { A = 7.40E+08 n = 1.28 E = 10.34 }
478    
479     # Tsang & Hampson 1986
480     # Modified for Collision Limit
481     G122f: C2H + OH -> C2H2 + O { A = 1.81E+13 n = .00 E = .00 }
482    
483     # Senosiain, Klippenstein & Miller 2005
484     # HCCOH lumped into CH2CO
485     G123f: C2H2 + OH -> C2H + H2O { A = 2.63E+06 n = 2.14 E = 71.38 }
486     G124f: C2H2 + OH -> CH2CO + H { A = 2.10E+01 n = 3.22 E = -1.76 }
487     G125f: C2H2 + OH -> CH3 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
488    
489     # Laskin & Wang 1999
490     G126f: C2H2 + M9 -> H2C2 + M9 { A = 2.45E+15 n = -0.64 E = 207.94 }
491     G127f: H2C2 + O2 -> 2 HCO { A = 1.00E+13 n = .00 E = .00 }
492    
493    
494     # Ketene
495     # ------
496     # Updated by Eiteneer & Frenklach 2003
497    
498     G128f: CH2CO + H -> HCCO + H2 { A = 5.00E+13 n = .00 E = 33.47 }
499     G129f: CH2CO + O -> HCCO + OH { A = 1.00E+13 n = .00 E = 33.47 }
500     G130f: CH2CO + OH -> HCCO + H2O { A = 7.50E+12 n = .00 E = 8.37 }
501     G131f: CH2CO + T-CH2 -> HCCO + CH3 { A = 3.60E+13 n = .00 E = 46.02 }
502    
503     # Woods & Haynes 1994
504 gblanqu 2.2 G132f: CH2CO + CH3 -> HCCO + CH4 { A = 7.50E+12 n = .00 E = 54.39 }
505     G133f: CH2CO + CH3 -> C2H5 + CO { A = 9.00E+10 n = .00 E = .00 }
506 gblanqu 2.0
507     # Senosiain, Klippenstein & Miller 2006
508     G134f: CH2CO + H -> CH3 + CO { A = 7.77E+08 n = 1.45 E = 11.63 }
509    
510     # Lee & Bozzelli 2002
511     G135f: CH2CO + OH -> CH2OH + CO { A = 5.00E+12 n = .00 E = .00 }
512     G136f: CH2CO + T-CH2 -> C2H4 + CO { A = 1.00E+12 n = .00 E = .00 }
513    
514 gblanqu 2.2 G137f: CH2CO + O -> T-CH2 + CO2 { A = 1.75E+12 n = .00 E = 5.65 }
515 gblanqu 2.0
516    
517     # Vinyl radical
518     # -------------
519    
520     G138f: C2H3 + H + M9 -> C2H4 + M9 { A = 1.40E+30 n = -3.86 E = 13.89
521     Ai= 6.08E+12 ni= 0.27 Ei= 1.17
522     fcA = 0.218 fctA = 207.5
523     fcb = 0.782 fctb = 2663
524     fcc = 1.0 fctc = 6095 }
525     G139f: C2H3 + H -> C2H2 + H2 { A = 3.00E+13 n = .00 E = .00 }
526    
527     # Harding, Klippenstein & Georgievskii 2005
528 gblanqu 2.2 G140f: C2H3 + O -> CH3 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
529 gblanqu 2.0
530     G141f: C2H3 + OH -> C2H2 + H2O { A = 5.00E+12 n = .00 E = .00 }
531     G142f: C2H3 + O2 -> C2H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
532    
533     # Stoliarov et al. 2002
534     G143f: C2H3 + CH3 -> C2H2 + CH4 { A = 9.03E+12 n = .00 E = -3.20 }
535    
536 gblanqu 2.2 # Oguchi, Sato, Matsui 2009
537     # Matsugi, Miyoshi 2014
538     G144f: C2H3 + O2 -> CH2CHO + O { A = 3.80E+11 n = 0.19 E = 0.20 }
539     G145f: C2H3 + O2 -> CH2O + HCO { A = 4.05E+17 n = -1.86 E = 4.88 }
540     G146 : C2H3 + O2 -> CH2O + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 }
541 gblanqu 2.0
542 gblanqu 2.2 G147f: C2H3 + H2O2 -> C2H4 + HO2 { A = 1.21E+10 n = .00 E = -2.49 }
543     G148f: C2H3 + HCO -> C2H4 + CO { A = 9.00E+13 n = .00 E = .00 }
544 gblanqu 2.0
545    
546     # CH2CHO
547     # ------
548    
549     # Senosiain, Klippenstein & Miller 2006
550 gblanqu 2.2 G149f: CH2CHO -> CH2CO + H { A = 1.32E+34 n = -6.57 E = 202.45 }
551     G150f: CH2CHO -> CH3 + CO { A = 6.51E+34 n = -6.87 E = 197.46 }
552 gblanqu 2.0
553     # Same as for C2H5 + O
554 gblanqu 2.2 G151f: CH2CHO + O -> CH2O + HCO { A = 3.17E+13 n = 0.03 E = -1.65 }
555 gblanqu 2.0
556 gblanqu 2.2 G152 : CH2CHO + O2 -> CH2O + CO + OH { A = 1.81E+10 n = .00 E = 0.00 }
557     G153 : CH2CHO + O2 -> 2 HCO + OH { A = 2.35E+10 n = .00 E = 0.00 }
558     G154f: CH2CHO + H -> CH2CO + H2 { A = 1.10E+13 n = .00 E = 0.00 }
559     G155f: CH2CHO + OH -> CH2CO + H2O { A = 1.20E+13 n = .00 E = 0.00 }
560    
561     G156f: CH2CHO + H -> CH3 + HCO { A = 2.20E+13 n = .00 E = 0.00 }
562     G157f: CH2CHO + OH -> CH2OH + HCO { A = 3.01E+13 n = .00 E = 0.00 }
563     G158f: CH2CHO + CH3 -> C2H5 + HCO { A = 4.90E+14 n = -0.50 E = .00 }
564 gblanqu 2.0
565    
566     # Acetaldehyde
567     # ------------
568 gblanqu 2.2 # Mendes, Zhou, Curran 2014
569     # (O/O2 rates as before/CH2O)
570     # (OH rate from CH2O x 0.5)
571    
572     # Sivaramakrishnan, Michael, Klippenstein 2010
573     G159f: CH3CHO + M9 -> CH3 + HCO + M9 { A = 1.63E+59 n =-11.34 E = 401.32
574     Ai= 2.72E+22 ni= -1.74 Ei= 361.33
575     fcA = 0.0 fctA = 1
576     fcb = 0.0 fctb = 1
577     fcc = 0.138 fctc = -670 }
578     G160 : CH3CHO + H -> CH3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
579     G161f: CH3CHO + H -> CH2CHO + H2 { A = 2.72E+03 n = 3.10 E = 21.78 }
580    
581     G162 : CH3CHO + O -> CH3 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
582     G163 : CH3CHO + OH -> CH3 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
583     G164 : CH3CHO + O2 -> CH3 + CO + HO2 { A = 5.00E+13 n = .00 E = 167.36 }
584     G165 : CH3CHO + HO2 -> CH3 + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 }
585     G166 : CH3CHO + CH3 -> CH3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
586    
587     G167f: CH3CHO + O -> CH2CHO + OH { A = 2.92E+12 n = .00 E = 7.57 }
588     G168f: CH3CHO + OH -> CH2CHO + H2O { A = 6.06E-01 n = 3.90 E = -4.47 }
589     G169f: CH3CHO + HO2 -> CH2CHO + H2O2 { A = 5.43E-02 n = 4.10 E = 78.02 }
590     G170f: CH3CHO + CH3 -> CH2CHO + CH4 { A = 1.44E+00 n = 3.70 E = 37.06 }
591 gblanqu 2.0
592    
593     # Ethylene
594     # --------
595    
596 gblanqu 2.1 # Ren, Davidson, Hanson 2012
597 gblanqu 2.2 G171 : C2H4 + M9 -> H2C2 + H2 + M9 { A = 3.71E+16 n = .00 E = 283.76 }
598 gblanqu 2.0
599     # Miller & Klippenstein 2004
600     # Refitted TROE form
601 gblanqu 2.2 G172f: C2H4 + H + M9 -> C2H5 + M9 { A = 2.89E+39 n = -6.64 E = 24.14
602 gblanqu 2.0 Ai= 1.37E+09 ni= 1.46 Ei= 5.67
603     fcA = 0.74 fctA = 361.7
604     fcb = 0.26 fctb = 10000
605     fcc = 1.0 fctc = 9096 }
606    
607 gblanqu 2.2 # Tautermann, Wellenzohn, Clary 2006 (written as reversed)
608     # 10% larger than Huynh, Panasewicz, Ratkiewicz, Truong 2007
609     # Close to the recommendation of Baulch et al. 2005
610     G173f: C2H4 + H -> C2H3 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
611 gblanqu 2.0
612     # Nguyen, Vereecken, Hou, Nguyen, Peeters 2005
613 gblanqu 2.2 G174f: C2H4 + O -> CH2CHO + H { A = 7.66E+09 n = 0.88 E = 4.77 }
614     G175f: C2H4 + O -> T-CH2 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 }
615     G176f: C2H4 + O -> CH3 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 }
616 gblanqu 2.0
617     # Vasu, Hong, Davidson, Hanson, Golden 2010
618 gblanqu 2.2 G177f: C2H4 + OH -> C2H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 }
619 gblanqu 2.0
620     # Wang 2001
621 gblanqu 2.2 G178f: C2H4 + O2 -> C2H3 + HO2 { A = 4.22E+13 n = .00 E = 259.83 }
622     G179 : C2H4 + O2 -> CH3 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 }
623 gblanqu 2.0
624     # Miller & Klippenstein 2013
625 gblanqu 2.3 G180f: C2H4 + CH3 -> C2H3 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 }
626 gblanqu 2.0
627 gblanqu 2.2 G181f: C2H4 + CH3 + M9 -> N-C3H7 + M9 { A = 3.00E+63 n = -14.6 E = 76.02
628 gblanqu 2.0 Ai= 2.55E+06 ni= 1.60 Ei= 23.85
629     fcA = 0.8106 fctA = 277
630     fcb = 0.1894 fctb = 8748
631     fcc = 1.0 fctc = 7891 }
632    
633    
634     # Ethyl radical
635     # -------------
636    
637 gblanqu 2.2 G182f: C2H5 + H + M9 -> C2H6 + M9 { A = 1.99E+41 n = -7.08 E = 27.97
638 gblanqu 2.0 Ai= 5.21E+17 ni= -0.99 Ei= 6.61
639     fcA = 0.1578 fctA = 125
640     fcb = 0.8422 fctb = 2219
641     fcc = 1.0 fctc = 6882 }
642    
643 gblanqu 2.2 G183f: C2H5 + H -> C2H4 + H2 { A = 2.00E+12 n = .00 E = .00 }
644 gblanqu 2.3 G184f: C2H5 + OH -> C2H4 + H2O { A = 2.41E+13 n = .00 E = .00 }
645 gblanqu 2.0
646     # Miller, Klippenstein & Robertson 2000
647 gblanqu 2.3 G185f: C2H5 + O2 -> C2H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 }
648 gblanqu 2.0
649     # Zhu, Xu & Lin 2004
650 gblanqu 2.3 G186f: C2H5 + CH3 -> C2H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 }
651 gblanqu 2.0
652     # Harding, Klippenstein & Georgievskii 2005
653 gblanqu 2.3 G187f: C2H5 + O -> CH3 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 }
654 gblanqu 2.0
655     # Ludwig et al. 2006
656 gblanqu 2.3 G188f: C2H5 + HO2 -> C2H5O + OH { A = 3.10E+13 n = .00 E = .00 }
657 gblanqu 2.0
658 gblanqu 2.3 G189f: C2H5 + HCO -> C2H6 + CO { A = 1.20E+14 n = .00 E = .00 }
659     G190f: C2H5 + HO2 -> C2H6 + O2 { A = 3.00E+11 n = .00 E = .00 }
660     G191f: C2H5 + HO2 -> C2H4 + H2O2 { A = 3.00E+11 n = .00 E = .00 }
661 gblanqu 2.0
662    
663     # Ethoxy radical
664     # --------------
665    
666     # Dames 2014
667 gblanqu 2.3 G192f: C2H5O + M9 -> CH3 + CH2O + M9 { A = 4.70E+25 n = -3.00 E = 69.17
668 gblanqu 2.0 Ai= 6.31E+10 ni= 0.93 Ei= 71.54
669     fcA = 0.574 fctA = 0.3
670     fcb = 0.426 fctb = 2046
671     fcc = 1.0 fctc = 1e5 }
672    
673     # Baulch et al. 2005
674 gblanqu 2.3 G193f: C2H5O + O2 -> CH3CHO + HO2 { A = 2.29E+10 n = .00 E = 3.66 }
675 gblanqu 2.0
676    
677     # Ethane
678     # ------
679    
680     # Oehlschlaeger et al. 2005
681 gblanqu 2.3 G194f: C2H6 + M9 -> 2 CH3 + M9 { A = 3.72E+65 n =-13.14 E = 425.01
682 gblanqu 2.0 Ai= 1.88E+50 ni= -9.72 Ei= 449.12
683     fcA = 0.61 fctA = 100
684     fcb = 0.39 fctb = 1900
685     fcc = 1.0 fctc = 6000 }
686    
687     # Chakraborty, Zhao, Lin, & Truhlar 2006
688     # Fit 500-2000K
689 gblanqu 2.3 G195f: C2H6 + H -> C2H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 }
690 gblanqu 2.0
691     # Huynh, Zhang, Truong 2008
692 gblanqu 2.3 G196f: C2H6 + O -> C2H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 }
693 gblanqu 2.0
694     # Krasnoperov & Michael 2004
695 gblanqu 2.3 G197f: C2H6 + OH -> C2H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 }
696 gblanqu 2.0
697     # Carstensen & Dean 2005
698 gblanqu 2.3 G198f: C2H6 + HO2 -> C2H5 + H2O2 { A = 2.61E+02 n = 3.37 E = 66.58 }
699 gblanqu 2.0
700 gblanqu 2.3 G199f: C2H6 + S-CH2 -> C2H5 + CH3 { A = 4.00E+13 n = .00 E = -2.30 }
701 gblanqu 2.0
702     # Peukert, Labbe, Sivaramakrishnan, Michael 2013
703 gblanqu 2.3 G200f: C2H6 + CH3 -> C2H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 }
704 gblanqu 2.0
705    
706     # Propyl radicals
707     # ---------------
708    
709    
710     # Curran 2006 - HPL
711 gblanqu 2.3 G201f: C3H6 + H + M9 -> N-C3H7 + M9 { A = 6.26E+38 n = -6.66 E = 29.29
712 gblanqu 2.0 Ai= 2.50E+11 ni= 0.51 Ei= 10.96
713     fcA = 0.0 fctA = 1000
714     fcb = 1.0 fctb = 1310
715     fcc = 1.0 fctc = 48097 }
716 gblanqu 2.3 G202f: C3H6 + H + M9 -> I-C3H7 + M9 { A = 8.70E+42 n = -7.50 E = 19.75
717 gblanqu 2.0 Ai= 4.24E+11 ni= 0.51 Ei= 5.15
718     fcA = 0.0 fctA = 1000
719     fcb = 1.0 fctb = 645.4
720     fcc = 1.0 fctc = 6844.3 }
721    
722 gblanqu 2.3 G203f: N-C3H7 + H -> C2H5 + CH3 { A = 3.70E+24 n = -2.92 E = 52.32 }
723     G204f: I-C3H7 + H -> C2H5 + CH3 { A = 1.40E+28 n = -3.94 E = 66.59 }
724     G205f: N-C3H7 + H -> C3H6 + H2 { A = 1.80E+12 n = .00 E = .00 }
725     G206f: I-C3H7 + H -> C3H6 + H2 { A = 3.20E+12 n = .00 E = .00 }
726     G207f: N-C3H7 + O -> C2H5 + CH2O { A = 9.60E+13 n = .00 E = .00 }
727     G208f: I-C3H7 + O -> CH3CHO + CH3 { A = 9.60E+13 n = .00 E = .00 }
728     G209f: N-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 }
729     G210f: I-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 }
730 gblanqu 2.0
731     # DeSain, Miller, Klippenstein & Taatjes 2003
732 gblanqu 2.3 G211f: N-C3H7 + O2 -> C3H6 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 }
733     G212f: I-C3H7 + O2 -> C3H6 + HO2 { A = 6.70E+20 n = -3.02 E = 10.48 }
734 gblanqu 2.0
735     # Knyazev & Slagle 2001 - Total rate
736     # Shafir, Slagle & Knyazev 2003 - Branching ratio
737 gblanqu 2.3 G213f: N-C3H7 + CH3 -> C3H6 + CH4 { A = 3.31E+12 n = .00 E = -3.22 }
738 gblanqu 2.0
739    
740     # Propane
741     # -------
742    
743     # From Tsang 1988
744 gblanqu 2.3 G214f: N-C3H7 + H + M9 -> C3H8 + M9 { A = 4.42E+61 n =-13.55 E = 47.52
745 gblanqu 2.0 Ai= 3.61E+13 ni= .00 Ei= .00
746     fcA = 0.685 fctA = 369
747     fcb = 0.315 fctb = 3285
748     fcc = 1.0 fctc = 6667 }
749 gblanqu 2.3 G215f: I-C3H7 + H + M9 -> C3H8 + M9 { A = 1.70E+58 n =-12.08 E = 47.13
750 gblanqu 2.0 Ai= 2.40E+13 ni= .00 Ei= .00
751     fcA = 0.502 fctA = 1314
752     fcb = 0.498 fctb = 1314
753     fcc = 1.0 fctc = 50000 }
754    
755     # Oehlschlaeger et al. 2005
756 gblanqu 2.3 G216f: C3H8 + M9 -> C2H5 + CH3 + M9 { A = 5.64E+74 n =-15.74 E = 413.04
757 gblanqu 2.0 Ai= 1.29E+37 ni= -5.84 Ei= 407.47
758     fcA = 0.69 fctA = 50
759     fcb = 0.31 fctb = 3000
760     fcc = 1.0 fctc = 9000 }
761     # Carstensen & Dean 2009
762 gblanqu 2.3 G217f: C3H8 + H -> N-C3H7 + H2 { A = 9.36E+07 n = 1.97 E = 34.31 }
763     G218f: C3H8 + H -> I-C3H7 + H2 { A = 7.60E+07 n = 1.86 E = 23.43 }
764 gblanqu 2.0
765 gblanqu 2.3 G219f: C3H8 + O -> N-C3H7 + OH { A = 1.90E+05 n = 2.68 E = 15.55 }
766     G220f: C3H8 + O -> I-C3H7 + OH { A = 4.76E+04 n = 2.71 E = 8.81 }
767 gblanqu 2.0
768     # Sivaramkrishnan, Srinivasan, Su, Michael 2009
769 gblanqu 2.3 G221f: C3H8 + OH -> N-C3H7 + H2O { A = 5.15E+03 n = 2.94 E = -1.75 }
770     G222f: C3H8 + OH -> I-C3H7 + H2O { A = 1.81E+05 n = 2.44 E = -2.24 }
771 gblanqu 2.0
772 gblanqu 2.3 G223f: C3H8 + CH3 -> N-C3H7 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 }
773     G224f: C3H8 + CH3 -> I-C3H7 + CH4 { A = 1.51E+00 n = 3.46 E = 29.93 }
774     G225f: C3H8 + HO2 -> N-C3H7 + H2O2 { A = 4.76E+04 n = 2.55 E = 69.00 }
775     G226f: C3H8 + HO2 -> I-C3H7 + H2O2 { A = 9.63E+03 n = 2.60 E = 58.20 }
776 gblanqu 2.0
777    
778    
779     #=========================================================================#
780     # #
781     # "Experimental and Modeling Study of Shock-Tube Oxidation of Acetylene" #
782     # B. Eiteneer and M. Frenklach #
783     # Int. J. Chem. Kinet. 35, 391:414 (2003) #
784     # #
785     #=========================================================================#
786    
787    
788     # Propynylidene
789     # -------------
790    
791 gblanqu 2.2 # 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 gblanqu 2.0 R006f: C3H2 + OH -> C2H2 + HCO { A = 1.00E+13 n = .00 E = .00 }
799     R007f: C3H2 + O2 -> HCCO + CO + H { A = 1.25E+11 n = .00 E = 4.18 }
800     R008f: C3H2 + CH -> C4H2 + H { A = 5.00E+13 n = .00 E = .00 }
801     R009f: C3H2 + T-CH2 -> N-C4H3 + H { A = 5.00E+13 n = .00 E = .00 }
802     R010f: C3H2 + CH3 -> C4H4 + H { A = 5.00E+12 n = .00 E = .00 }
803     R011f: C3H2 + HCCO -> N-C4H3 + CO { A = 1.00E+13 n = .00 E = .00 }
804    
805    
806     # Propynal
807     # --------
808    
809     # Estimated
810     R012f: C2H + HCO -> C3H2O { A = 5.00E+13 n = .00 E = .00 }
811     # From P-C3H4 + H
812     R013f: C3H2O + H -> C2H2 + HCO { A = 3.46E+12 n = 0.44 E = 22.86 }
813    
814     # Taken from CH3CHO
815 gblanqu 2.2 R014 : C3H2O + H -> C2H + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
816     R015 : C3H2O + O -> C2H + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
817     R016 : C3H2O + OH -> C2H + CO + H2O { A = 9.10E+05 n = 2.11 E = -7.06 }
818     R017 : C3H2O + O2 -> C2H + CO + HO2 { A = 5.00E+13 n = .00 E = 167.36 }
819     R018 : C3H2O + HO2 -> C2H + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 }
820     R019 : C3H2O + CH3 -> C2H + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
821 gblanqu 2.0
822    
823     # Propargyl radical
824     # -----------------
825    
826     R020f: C2H2 + HCCO -> C3H3 + CO { A = 1.00E+11 n = .00 E = 12.55 }
827    
828     # Tsang & Hampson 1986
829     R021f: C2H + CH3 -> C3H3 + H { A = 2.41E+13 n = .00 E = .00 }
830    
831     # Polino, Klippenstein, Harding, Georgievskii 2013
832     R022f: C2H2 + S-CH2 -> C3H3 + H { A = 3.97E+15 n = -0.57 E = -0.02 }
833    
834     # 2x rate for C2H3+H
835     R023f: C3H2 + H + M9 -> C3H3 + M9 { A = 2.80E+30 n = -3.86 E = 13.89
836     Ai= 1.02E+13 ni= .27 Ei= 1.17
837     fcA = 0.218 fctA = 207.5
838     fcb = 0.782 fctb = 2663
839     fcc = 1.0 fctc = 6095 }
840    
841     # Miller & Klippenstein 2003 (1bar)
842     R024f: C3H3 + H -> C3H2 + H2 { A = 1.10E+10 n = 1.13 E = 58.28 }
843    
844     # Adapted from C2H2 + OH
845     R025f: C3H3 + OH -> C2H3CHO { A = 2.10E+01 n = 3.22 E = -1.76 }
846     R026f: C3H3 + OH -> C2H4 + CO { A = 1.28E+09 n = 0.73 E = 10.79 }
847    
848     # 1/2 rate for C2H4+OH
849     R027f: C3H3 + OH -> C3H2 + H2O { A = 1.13E+05 n = 2.28 E = 10.32 }
850    
851     # Lee, Nam & Choi 2006
852     # Kwon, Nam, Youn, Joo, Lee, & Choi 2006
853     # Slagle, Gmurczyk, Batt & Gutman 1991
854     R029f: C3H3 + O -> C3H2O + H { A = 1.38E+14 n = .00 E = .00 }
855    
856     # Hahn, Klippenstein, Miller 2001
857     R030f: C3H3 + O2 -> CH2CO + HCO { A = 1.70E+05 n = 1.70 E = 6.28 }
858    
859     R031 : C3H3 + HO2 -> C2H3 + CO + OH { A = 8.00E+11 n = .00 E = .00 }
860    
861     # Wang 2001
862     R032f: C3H3 + HO2 -> A-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 }
863     R033f: C3H3 + HO2 -> P-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 }
864     R034f: P-C3H4 + O2 -> CH3 + HCO + CO { A = 4.00E+14 n = .00 E = 175.43 }
865    
866     R035f: C3H3 + HCO -> A-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 }
867     R036f: C3H3 + HCO -> P-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 }
868     R037f: C3H3 + CH -> I-C4H3 + H { A = 5.00E+13 n = .00 E = .00 }
869    
870     # Miller, Melius 1992
871     R038f: C3H3 + T-CH2 -> C4H4 + H { A = 5.00E+13 n = .00 E = .00 }
872    
873    
874 gblanqu 2.3 # Allene
875     # ------
876 gblanqu 2.0
877     # Thiesemann, Clifford, Taatjes, Klippenstein 2001
878     # Zhang, Maksyutenko, Kaiser 2012
879 gblanqu 2.3 R039f: C2H4 + CH -> A-C3H4 + H { A = 9.98E+14 n = -0.31 E = .00 }
880 gblanqu 2.0
881 gblanqu 2.3 # Miller, Senosiain, Klippenstein, Georgievskii 2008
882     # Refitted 800K-2500K - 1bar
883     R041f: A-C3H4 + H -> C2H2 + CH3 { A = 8.95E+13 n = -0.02 E = 47.07 }
884     R042f: A-C3H4 + H -> A-C3H5 { A = 2.01E+49 n =-10.77 E = 82.10 }
885     R043f: A-C3H4 + H -> T-C3H5 { A = 6.70E+42 n =-12.46 E = 68.45 }
886 gblanqu 2.0
887     # Giri, Fernandes, Bentz, Hippler, Olzmann 2011
888 gblanqu 2.3 R040f: A-C3H4 + M0 -> C3H3 + H + M0 { A = 2.15E+43 n = -6.81 E = 420.61 }
889    
890     # Same as for C2H4
891     R044f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 }
892     R045f: A-C3H4 + OH -> C3H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 }
893     R046f: A-C3H4 + CH3 -> C3H3 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 }
894     R047f: A-C3H4 + HO2 -> C3H3 + H2O2 { A = 9.76E+10 n = 0.12 E = 97.78 }
895    
896     # Nguyen, Peeters & Vereecken 2006 - rate
897     # Leonori, Balucani et al. 2012 - products
898     R048f: A-C3H4 + O -> C2H4 + CO { A = 9.63E+06 n = 2.05 E = 0.75 }
899    
900     # Liu, Maluc, Jonah 1988
901     R049f: A-C3H4 + OH -> CH2CO + CH3 { A = 4.03E+12 n = .00 E = -0.83 }
902    
903    
904     # Propyne
905     # -------
906 gblanqu 2.0
907 gblanqu 2.3 # Miller & Klippenstein 2003 (1bar)
908     R050f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 }
909 gblanqu 2.0
910     # Sheen, Rosado-Reyes, Tsang 2013
911 gblanqu 2.3 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 gblanqu 2.0
914 gblanqu 2.3 # 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 gblanqu 2.0
921     # 1/2 the rate for C2H6
922 gblanqu 2.3 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 gblanqu 2.2
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 gblanqu 2.3 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 gblanqu 2.0
934     # From C2H2 + OH
935 gblanqu 2.3 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 gblanqu 2.0
938    
939     # Propenal
940     # --------
941    
942     R065f: C2H3 + HCO -> C2H3CHO { A = 1.80E+13 n = .00 E = .00 }
943    
944     # Baulch et al. 2005 - adapted from CH3CHO
945 gblanqu 2.2 R066 : C2H3CHO + H -> C2H3 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
946     R067 : C2H3CHO + O -> C2H3 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
947     R068 : C2H3CHO + OH -> C2H3 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
948     R069 : C2H3CHO + HO2 -> C2H3 + CO + H2O2 { A = 2.78E-03 n = 4.50 E = 20.20 }
949     R070 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 10.10 }
950 gblanqu 2.0
951    
952 gblanqu 2.3 # Allyl radical
953     # -------------
954 gblanqu 2.0
955 gblanqu 2.3 # Stoliarov et al. 2002 - 1.33bar
956     R071f: C2H3 + CH3 -> A-C3H5 + H { A = 1.93E+18 n = -1.25 E = 32.09 }
957 gblanqu 2.0
958     # Klippenstein, Harding, Georgievskii, Miller 2008
959     # Fitted 400K-2500K
960 gblanqu 2.3 R072f: A-C3H5 + H -> A-C3H4 + H2 { A = 9.56E+03 n = 2.80 E = 13.77 }
961 gblanqu 2.0
962     # Tsang 1991
963 gblanqu 2.3 R073f: A-C3H5 + OH -> A-C3H4 + H2O { A = 6.03E+12 n = .00 E = .00 }
964     R074f: A-C3H5 + CH3 -> A-C3H4 + CH4 { A = 3.01E+12 n = -0.32 E = -0.55 }
965     R075f: A-C3H5 + C2H3 -> A-C3H4 + C2H4 { A = 2.41E+12 n = .00 E = .00 }
966     R076f: A-C3H5 + C2H5 -> A-C3H4 + C2H6 { A = 9.64E+11 n = .00 E = -0.55 }
967    
968     # Lynch, Annesley, Aul, Yang, Tranter 2013
969     R077f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6 { A = 7.50E+11 n = .00 E = .00 }
970    
971     # Hoyermann, et al. 2009 - equipartition
972     # Rate revised based on updated C2H5+O
973     R078f: A-C3H5 + O -> C2H3CHO + H { A = 1.69E+13 n = 0.03 E = -1.65 }
974     R079 : A-C3H5 + O -> C2H4 + CO + H { A = 1.69E+13 n = 0.03 E = -1.65 }
975 gblanqu 2.0
976     # Lee & Bozzelli 2005
977 gblanqu 2.3 R080f: A-C3H5 + O2 -> A-C3H4 + HO2 { A = 2.06E+04 n = 2.19 E = 73.60 }
978     R081f: A-C3H5 + O2 -> C2H3CHO + OH { A = 3.36E+05 n = 1.81 E = 80.29 }
979     R082 : A-C3H5 + O2 -> C2H2 + CH2O + OH { A = 9.71E+20 n = -2.70 E = 104.52 }
980     R083f: A-C3H5 + O2 -> CH2CHO + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 }
981    
982 gblanqu 2.0 # From A1CH2+HO2
983 gblanqu 2.3 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 gblanqu 2.0
1021 gblanqu 2.3 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 gblanqu 2.0
1027    
1028     # Propanone
1029     # ---------
1030    
1031     # NC7 path from LLNL
1032 gblanqu 2.3 R105f: C3H5O -> C2H3CHO + H { A = 1.00E+14 n = .00 E = 121.75 }
1033     R106f: C3H5O -> C2H3 + CH2O { A = 2.03E+12 n = 0.09 E = 98.58 }
1034     R107f: C3H5O + O2 -> C2H3CHO + HO2 { A = 1.00E+12 n = .00 E = 25.10 }
1035 gblanqu 2.0
1036    
1037     # Propene
1038     # -------
1039    
1040 gblanqu 2.3 # High pressure limit (backward rate)
1041     # -> Harding, Klippenstein, & Georgievskii 2007
1042     # Fall-off
1043     # -> Hung, Tsai, Matsui, Wang, Miyoshi 2015 (1atm)
1044     # -> Stoliarov et al. 2002 (20% higher)
1045     R108f: C3H6 -> A-C3H5 + H { A = 3.87E+57 n =-12.22 E = 476.14 }
1046     R109f: C3H6 -> C2H3 + CH3 { A = 9.20E+70 n =-15.96 E = 537.86 }
1047     R110f: C3H6 -> H2C2 + CH4 { A = 4.61E+68 n =-15.76 E = 522.21 }
1048 gblanqu 2.0
1049     # Miller & Klippenstein 2013
1050     # Refitted at P=1bar
1051 gblanqu 2.3 R114f: C3H6 + H -> C2H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.73 }
1052     R115f: C3H6 + H -> A-C3H5 + H2 { A = 6.03E+05 n = 2.39 E = 18.79 }
1053     R116f: C3H6 + H -> S-C3H5 + H2 { A = 8.58E+02 n = 3.25 E = 50.90 }
1054     R117f: C3H6 + H -> T-C3H5 + H2 { A = 1.49E+02 n = 3.38 E = 37.28 }
1055 gblanqu 2.0
1056     # Vasu, Hong, Davidson, Hanson 2010
1057 gblanqu 2.3 # Badra, Khaled, Raj Giri, Farooq 2015
1058     R118f: C3H6 + OH -> A-C3H5 + H2O { A = 4.19E+13 n = .00 E = 19.46 }
1059     R119f: C3H6 + OH -> S-C3H5 + H2O { A = 1.67E+13 n = .00 E = 18.87 }
1060     R120f: C3H6 + OH -> T-C3H5 + H2O { A = 4.33E+12 n = .00 E = 18.97 }
1061 gblanqu 2.0
1062 gblanqu 2.2 # Cavallotti, Leonori, Balucani et al. 2014
1063     # CH3CH replaced by C2H4 - 1bar
1064 gblanqu 2.3 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 gblanqu 2.2 R123f: C3H6 + O -> A-C3H5 + OH { A = 1.43E+02 n = 3.37 E = 0.73 }
1067 gblanqu 2.0
1068     # Rate from C3H8 + X (x0.5)
1069     R124f: C3H6 + HO2 -> A-C3H5 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 }
1070     R125f: C3H6 + CH3 -> A-C3H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 }
1071    
1072     # From C2H4
1073 gblanqu 2.3 R126f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 }
1074     R127f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 }
1075 gblanqu 2.0
1076    
1077    
1078     #==========================================================================#
1079     # #
1080     # "Shock-Tube and Modeling Study of Diacetylene Pyrolysis and Oxidation" #
1081     # Y. Hidaka, Y. Henmi, T. Ohonishi & T. Okuno #
1082     # Combustion and Flame 130:62-82 (2002) #
1083     # #
1084     #==========================================================================#
1085    
1086     # Diacetylene
1087     # -----------
1088    
1089     # From C2H
1090     H01 : C4H + O2 -> C2H + 2CO { A = 1.00E+13 n = .00 E = -3.16 }
1091    
1092 gblanqu 2.2 H02f: C4H2 -> C4H + H { A = 2.20E+14 n = .00 E = 487.85 }
1093     H03f: C4H2 + H -> C4H + H2 { A = 2.00E+14 n = .00 E = 108.78 }
1094 gblanqu 2.0
1095     # Ceursters, Nguyen, Peeters, Nguyen 2000
1096 gblanqu 2.2 H04f: C2H2 + C2H -> C4H2 + H { A = 7.80E+13 n = .00 E = .00 }
1097 gblanqu 2.0
1098     # Klippenstein & Miller 2005
1099     # Refitted Rate & TROE form
1100 gblanqu 2.2 H05f: C4H2 + H + M9 -> I-C4H3 + M9 { Ai= 4.31E+10 ni= 1.16 Ei= 7.33
1101 gblanqu 2.0 A = 2.30E+45 n = -8.10 E = 10.49
1102     fcA = 0.901 fctA = 12.5
1103     fcB = 0.099 fctB = 10000
1104     fcc = 1.0 fctc = 6674 }
1105 gblanqu 2.2 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 gblanqu 2.0
1111     # Senosiain, Klippenstein & Miller 2007
1112     H10f: C4H2 + OH -> C4H + H2O { A = 9.15E+09 n = 1.03 E = 90.99 }
1113     H11f: C4H2 + OH -> C4H2O + H { A = 3.41E+10 n = 0.31 E = 5.00 }
1114     H12f: C4H2 + OH -> C3H3 + CO { A = 2.11E+23 n = -3.47 E = 31.76 }
1115    
1116    
1117     # Ethynylketene
1118     # -------------
1119    
1120 gblanqu 2.2 H13f: C4H2O + H -> C2H2 + HCCO { A = 5.00E+13 n = .00 E = 12.55 }
1121     H14f: C4H2O + O -> C3H2 + CO2 { A = 1.00E+13 n = .00 E = .00 }
1122     H15f: C4H2O + OH -> CH2CO + HCCO { A = 1.00E+07 n = 2.00 E = 8.37 }
1123 gblanqu 2.0
1124    
1125     # C4H3 radicals
1126     # -------------
1127    
1128 gblanqu 2.2 # Wang 1992 ??
1129     H16f: N-C4H3 -> I-C4H3 { A = 4.10E+43 n = -9.50 E = 221.75 }
1130     H17f: N-C4H3 + H -> I-C4H3 + H { A = 2.50E+20 n = -1.67 E = 45.19 }
1131     H18f: N-C4H3 + H -> C4H4 { A = 2.00E+47 n =-10.26 E = 54.69 }
1132     H19f: I-C4H3 + H -> C4H4 { A = 3.40E+43 n = -9.01 E = 50.71 }
1133     H20f: N-C4H3 + H -> C2H2 + H2C2 { A = 6.30E+25 n = -3.34 E = 41.90 }
1134     H21f: I-C4H3 + H -> C2H2 + H2C2 { A = 2.80E+23 n = -2.55 E = 45.10 }
1135    
1136     # From C2H3
1137     H22f: N-C4H3 + H -> C4H2 + H2 { A = 1.50E+13 n = .00 E = .00 }
1138     H23f: I-C4H3 + H -> C4H2 + H2 { A = 3.00E+13 n = .00 E = .00 }
1139     H24f: N-C4H3 + OH -> C4H2 + H2O { A = 2.50E+12 n = .00 E = .00 }
1140     H25f: I-C4H3 + OH -> C4H2 + H2O { A = 5.00E+12 n = .00 E = .00 }
1141     H26f: N-C4H3 + O2 -> C4H2 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
1142     H27f: I-C4H3 + O2 -> C4H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 }
1143    
1144     H28f: N-C4H3 + O -> C2H2 + HCCO { A = 1.03E+13 n = 0.21 E = -1.79 }
1145     H29f: I-C4H3 + O -> CH2CO + C2H { A = 2.00E+13 n = .00 E = .00 }
1146     H30f: I-C4H3 + O2 -> HCCO + CH2CO { A = 1.63E+11 n = .00 E = -7.53 }
1147 gblanqu 2.0
1148    
1149     # Vinylacetylene
1150     # --------------
1151    
1152 gblanqu 2.2 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 gblanqu 2.0 # Decomposition of C4H4 revisited
1156     # Problem for diffusion flamelets with C2H2+H2C2
1157 gblanqu 2.2 #H30f: C2H3 + C2H -> C4H4 { A = 1.00E+14 n = .00 E = .00 }
1158     #H31f: C2H4 + C2H -> C4H4 + H { A = 1.20E+13 n = .00 E = .00 }
1159 gblanqu 2.0
1160     # Miller, Klippenstein & Robertson 2000
1161 gblanqu 2.2 H33f: C2H3 + C2H2 -> C4H4 + H { A = 1.32E+12 n = 0.16 E = 34.78 }
1162 gblanqu 2.0
1163     # Adapted from C2H4 - 3kcal
1164 gblanqu 2.2 H34f: C4H4 + H -> N-C4H3 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
1165     H35f: C4H4 + H -> I-C4H3 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 }
1166     H36f: C4H4 + OH -> N-C4H3 + H2O { A = 2.23E+04 n = 2.75 E = 9.27 }
1167     H37f: C4H4 + OH -> I-C4H3 + H2O { A = 1.12E+04 n = 2.75 E = -3.28 }
1168 gblanqu 2.3 H38f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 5.25E+01 n = 3.22 E = 59.86 }
1169     H39f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 2.63E+01 n = 3.22 E = 47.31 }
1170 gblanqu 2.2
1171     # From C2H4
1172     H40f: C4H4 + O -> C3H3 + HCO { A = 6.00E+08 n = 1.45 E = -3.60 }
1173 gblanqu 2.0
1174     # From C2H2
1175 gblanqu 2.2 #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 gblanqu 2.0
1178    
1179     # Hexatriyne & Octotetrayne
1180     # -------------------------
1181    
1182     # Reactions of C6H2 & C8H2
1183     # Ceursters, Nguyen, Peeters, Nguyen 2000
1184 gblanqu 2.2 H43f: C4H2 + C2H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 }
1185     H44f: C2H2 + C4H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 }
1186     H45f: C6H2 + C2H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 }
1187     H46f: C4H2 + C4H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 }
1188 gblanqu 2.0
1189     # Estimated
1190 gblanqu 2.2 H47f: C4H + C4H -> C8H2 { A = 1.00E+14 n = .00 E = .00 }
1191 gblanqu 2.0
1192     # From C4H2 + OH
1193 gblanqu 2.2 H48 : C6H2 + OH -> C4H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 }
1194     H49 : C8H2 + OH -> C6H2 + HCCO { A = 3.41E+10 n = 0.31 E = 5.00 }
1195 gblanqu 2.0
1196    
1197    
1198     #==========================================================================#
1199     # #
1200     # "Detailed kinetic modelling of butadiene Oxidation at high temperatures" #
1201     # A. Laskin, H. Wang, C. Law. #
1202     # Int. J. Chem. Kinet. 2000. 32-589 #
1203     # #
1204     #==========================================================================#
1205    
1206    
1207 gblanqu 2.2 # 1,3-Butadiene
1208     # -------------
1209    
1210     # Peukert, Naumann, Braun-unkhoff 2009
1211     B01f: C4H6 -> C2H4 + C2H2 { A = 7.00E+12 n = .00 E = 280.75 }
1212 gblanqu 2.0
1213 gblanqu 2.2 B02f: C2H3 + C2H3 -> C4H6 { A = 1.50E+42 n = -8.84 E = 52.23 }
1214 gblanqu 2.0
1215     # Ismail, Georgievskii, Taatjes, et al. 2007
1216 gblanqu 2.2 # Rate fitted at 1.33bar
1217     B03f: C2H4 + C2H3 -> C4H6 + H { A = 2.15E+12 n = 0.46 E = 62.65 }
1218 gblanqu 2.0
1219     B04f: C3H6 + C2H3 -> C4H6 + CH3 { A = 7.23E+11 n = .00 E = 20.92 }
1220    
1221 gblanqu 2.2 #B05f: C4H6 + H -> P-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 }
1222     #B06f: C4H6 + H -> A-C3H4 + CH3 { A = 2.00E+12 n = .00 E = 29.29 }
1223 gblanqu 2.0
1224     B07f: C4H6 -> I-C4H5 + H { A = 5.70E+36 n = -6.27 E = 470.09 }
1225     B08f: C4H6 -> N-C4H5 + H { A = 5.30E+44 n = -8.62 E = 517.18 }
1226     B09f: C4H6 -> C4H4 + H2 { A = 2.50E+15 n = .00 E = 396.22 }
1227    
1228 gblanqu 2.2 # Adapted from C2H4
1229 gblanqu 2.0 # Rate for OH from Vasu, Hanson, et al. 2010 - refitted
1230 gblanqu 2.2 # Rate for O refitted - 8e11 backward
1231     B10f: C4H6 + H -> N-C4H5 + H2 { A = 1.16E+07 n = 2.23 E = 55.80 }
1232     B11f: C4H6 + O -> N-C4H5 + OH { A = 7.12E+14 n = -0.23 E = 41.03 }
1233     B12f: C4H6 + OH -> N-C4H5 + H2O { A = 1.56E+05 n = 2.46 E = 7.78 }
1234     B13f: C4H6 + O2 -> N-C4H5 + HO2 { A = 4.22E+13 n = .00 E = 259.83 }
1235 gblanqu 2.3 B14f: C4H6 + CH3 -> N-C4H5 + CH4 { A = 1.05E+02 n = 3.22 E = 59.86 }
1236 gblanqu 2.2 B15f: C4H6 + HO2 -> N-C4H5 + H2O2 { A = 1.66E+10 n = 0.36 E = 95.13 }
1237    
1238     # Adapted from C2H4 - 3kcal
1239     B16f: C4H6 + H -> I-C4H5 + H2 { A = 5.80E+06 n = 2.23 E = 43.25 }
1240     B17f: C4H6 + O -> I-C4H5 + OH { A = 3.56E+14 n = -0.23 E = 28.48 }
1241     B18f: C4H6 + OH -> I-C4H5 + H2O { A = 2.17E+06 n = 2.08 E = 6.58 }
1242     B19f: C4H6 + O2 -> I-C4H5 + HO2 { A = 2.11E+13 n = .00 E = 247.28 }
1243 gblanqu 2.3 B20f: C4H6 + CH3 -> I-C4H5 + CH4 { A = 5.25E+01 n = 3.22 E = 47.31 }
1244 gblanqu 2.2 B21f: C4H6 + HO2 -> I-C4H5 + H2O2 { A = 8.31E+09 n = 0.36 E = 82.58 }
1245    
1246     # From C3H6 + O (x2)
1247     # Cavallotti, Leonori, Balucani et al. 2014
1248     B22f: C4H6 + O -> CH2CHO + C2H3 { A = 1.62E+09 n = 1.25 E = 2.26 }
1249     B23f: C4H6 + O -> A-C3H4 + CH2O { A = 7.26E+10 n = 0.82 E = 7.65 }
1250    
1251     # From C2H4+O2
1252     B25 : C4H6 + O2 -> A-C3H5 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 }
1253    
1254    
1255     # 1,2-Butadiene
1256     # -------------
1257    
1258     B26f: D-C4H6 -> C4H6 { A = 3.00E+13 n = .00 E = 271.96 }
1259     B27f: D-C4H6 + H -> C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 }
1260    
1261     # HPL from Knyazev & Slagle 2001
1262     B28f: C3H3 + CH3 + M9 -> D-C4H6 + M9 { A = 2.60E+57 n =-11.94 E = 40.89
1263     Ai= 4.09E+13 ni= .00 Ei= -1.08
1264     fcA = 0.825 fctA = 1341
1265     fcb = 0.175 fctb = 60000
1266     fcc = 1.0 fctc = 9770 }
1267 gblanqu 2.0
1268 gblanqu 2.2 # Revised using C3H6+H->C2H4+CH3
1269     B29f: D-C4H6 + H -> A-C3H4 + CH3 { A = 2.67E+12 n = 0.47 E = 22.72 }
1270     # Revised using A-C3H4+H->P-C3H4+H
1271     B30f: D-C4H6 + H -> P-C3H4 + CH3 { A = 2.55E+18 n = -1.09 E = 47.84 }
1272    
1273 gblanqu 2.3 # Revised based on C3H6+X->A-C3H5
1274 gblanqu 2.2 B31f: D-C4H6 -> I-C4H5 + H { A = 1.91E+54 n =-11.28 E = 464.83 }
1275 gblanqu 2.3 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 gblanqu 2.2 B35f: D-C4H6 + O2 -> I-C4H5 + HO2 { A = 1.17E+12 n = 0.41 E = 162.33 }
1279 gblanqu 2.3 B36f: D-C4H6 + CH3 -> I-C4H5 + CH4 { A = 4.57E-01 n = 3.65 E = 29.93 }
1280 gblanqu 2.2
1281 gblanqu 2.3 # 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 gblanqu 2.0
1287 gblanqu 2.2 # From A-C3H4 + O
1288     B41f: D-C4H6 + O -> C3H6 + CO { A = 9.63E+06 n = 2.05 E = 0.75 }
1289 gblanqu 2.0
1290    
1291 gblanqu 2.2 # 2-Butyne
1292     # --------
1293 gblanqu 2.0
1294 gblanqu 2.2 B42f: S-C4H6 -> C4H6 { A = 3.00E+13 n = .00 E = 271.96 }
1295     B43f: S-C4H6 -> D-C4H6 { A = 3.00E+13 n = .00 E = 280.33 }
1296     B44f: S-C4H6 + H -> D-C4H6 + H { A = 2.00E+13 n = .00 E = 16.74 }
1297    
1298     # Revised using P-C3H4+H->C2H2+CH3
1299     B45f: S-C4H6 + H -> P-C3H4 + CH3 { A = 1.39E+16 n = -0.36 E = 36.11 }
1300    
1301     # Peukert, Naumann, Braun-unkhoff 2009
1302     B46f: S-C4H6 -> S-C4H5 + H { A = 3.80E+15 n = .00 E = 373.21 }
1303    
1304     # Revised based on C2H6+R
1305     B47f: S-C4H6 + H -> S-C4H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 }
1306     B48f: S-C4H6 + O -> S-C4H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 }
1307     B49f: S-C4H6 + OH -> S-C4H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 }
1308     B50f: S-C4H6 + CH3 -> S-C4H5 + CH4 { A = 3.45E+01 n = 3.44 E = 43.47 }
1309    
1310     # From C2H2 - Total rate
1311     #B51 : S-C4H6 + O -> C2H3 + CO + CH3 { A = 3.70E+09 n = 1.28 E = 10.34 }
1312     B52 : S-C4H6 + OH -> C2H4 + CO + CH3 { A = 1.86E+03 n = 2.67 E = 0.97 }
1313 gblanqu 2.0
1314    
1315 gblanqu 2.2 # Butadienyl radicals
1316     # -------------------
1317 gblanqu 2.0
1318 gblanqu 2.2 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 gblanqu 2.0
1321 gblanqu 2.2 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 gblanqu 2.0
1324 gblanqu 2.2 B57f: C4H4 + H -> N-C4H5 { A = 1.30E+51 n =-11.92 E = 69.04 }
1325     B58f: C4H4 + H -> I-C4H5 { A = 4.90E+51 n =-11.92 E = 74.06 }
1326 gblanqu 2.0
1327 gblanqu 2.2 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 gblanqu 2.0
1348 gblanqu 2.2 # 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 gblanqu 2.0
1366    
1367    
1368     #==========================================================================#
1369     # #
1370     # "A Detailed Chemical Kinetic Reaction Mechanism for #
1371     # n-Alkane Hydrocarbons from n-Octane to n-Hexadecane" #
1372     # C. K. Westbrook, W. J. Pitz, O. Herbinet, H. J. Curran and E. J. Silke #
1373     # Combustion and Flame 156:181-199 (2009). #
1374     # #
1375     # LLNL-MI-407455 - version dated 2008-09-02 C.K. Westbrook #
1376     # #
1377     #==========================================================================#
1378    
1379    
1380     # ------------------- HIGH TEMPERATURE -------------------- #
1381     # ---------------------- 3 Species ------------------------ #
1382     # --------------------- 17 Reactions ---------------------- #
1383    
1384     # Reactions of N-C6H14
1385    
1386     HX01 : N-C6H14 -> N-C5H11 + CH3 { A = 6.03E+18 n = -0.67 E = 362.13 }
1387     HX02 : N-C6H14 -> N-C4H9 + C2H5 { A = 1.62E+22 n = -1.49 E = 364.80 }
1388     HX03 : N-C6H14 -> N-C3H7 + N-C3H7 { A = 2.62e+22 n = -1.56 E = 367.94 }
1389    
1390     HX04 : N-C6H14 + H -> C6H13 + H2 { A = 6.16E+07 n = 2.10 E = 22.91 }
1391     HX05 : N-C6H14 + O -> C6H13 + OH { A = 1.42E+06 n = 2.56 E = 12.62 }
1392     HX06 : N-C6H14 + OH -> C6H13 + H2O { A = 7.49E+06 n = 2.09 E = -2.61 }
1393     HX07 : N-C6H14 + O2 -> C6H13 + HO2 { A = 1.70E+13 n = 0.20 E = 209.99 }
1394     HX08 : N-C6H14 + HO2 -> C6H13 + H2O2 { A = 6.27E+12 n = 0.21 E = 74.05 }
1395    
1396     # Reactions of C6H13 (lumped)
1397     # Branching ratios 0.2/0.4
1398    
1399     HX09 : C6H13 -> N-C4H9 + C2H4 { A = 3.20E+12 n = 0.13 E = 120.84 }
1400     HX10 : C6H13 -> N-C3H7 + C3H6 { A = 5.52E+12 n = 0.17 E = 125.16 }
1401     HX11 : C6H13 -> C2H5 + C4H8 { A = 2.76E+12 n = 0.17 E = 125.16 }
1402     HX12 : C6H13 -> CH3 + C5H10 { A = 2.76E+12 n = 0.17 E = 125.16 }
1403    
1404     HX13 : C6H13 -> C6H12 + H { A = 1.78E+08 n = 1.63 E = 144.24 }
1405    
1406     HX14 : C6H13 + HO2 -> C6H13O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1407     HX15 : C6H13 + CH3O2 -> C6H13O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1408    
1409     # Reactions of C6H13O
1410    
1411     HX16 : C6H13O -> N-C5H11 + CH2O { A = 1.19E+18 n = -1.50 E = 84.44 }
1412     HX17 : C6H13O -> N-C4H9 + CH3CHO { A = 7.16E+22 n = -2.78 E = 96.22 }
1413     HX18 : C6H13O -> N-C3H7 + C2H5 + HCO { A = 4.10E+17 n = -1.31 E = 81.60 }
1414    
1415    
1416    
1417     # ------------------- LOW TEMPERATURE -------------------- #
1418     # ---------------------- 5 Species ----------------------- #
1419     # -------------------- 11 Reactions ---------------------- #
1420    
1421 gblanqu 2.2 /* Commented for now */
1422 gblanqu 2.0
1423     # Formation of ROO
1424    
1425     HX20 : C6H13 + O2 -> C6H13O2 { A = 1.36E+13 n = -0.08 E = 0.87 }
1426     HX21 : C6H13O2 -> C6H13 + O2 { A = 1.71E+23 n = -2.33 E = 158.32 }
1427     HX22 : C6H13O2 -> C6H12OOH { A = 1.83E+05 n = 1.70 E = 80.90 }
1428    
1429     # Reactions of QOOH
1430    
1431     HX23 : C6H12OOH -> C6H13O2 { A = 7.53E+04 n = 1.25 E = 24.89 }
1432     HX24 : C6H12OOH -> C6H12 + HO2 { A = 4.01E+00 n = 3.28 E = 53.36 }
1433     HX25 : C6H12OOH -> C6H12O + OH { A = 1.33E+12 n = -0.74 E = 42.56 }
1434     HX26 : C6H12OOH + O2 -> C6H13O4 { A = 7.71E+12 n = -0.01 E = -0.06 }
1435    
1436     # Reactions of O2QOOH
1437    
1438     HX27 : C6H13O4 -> C6H12OOH + O2 { A = 2.31E+21 n = -1.97 E = 153.05 }
1439     HX28 : C6H13O4 -> OC6H11OOH + OH { A = 6.47E+09 n = 0.18 E = 83.01 }
1440    
1441     # Reactions of OQ'OOH
1442     # all products lumped
1443    
1444 gblanqu 2.3 HX29 : OC6H11OOH -> C2H5 + CH3CHO + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 }
1445 gblanqu 2.0
1446     # Reactions of QO
1447     # all products lumped
1448    
1449     HX30: C6H12O + OH -> N-C4H9 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 }
1450 gblanqu 2.2 /**/
1451 gblanqu 2.0
1452    
1453     #==========================================================================#
1454     # #
1455     # "A Comprehensive Modeling Study of n-Heptane Oxidation" #
1456     # Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. #
1457     # Combustion and Flame 114:149-177 (1998). #
1458     # #
1459     # UCRL-WEB-204236 - Review and release date: May 19, 2004. #
1460     # #
1461     #==========================================================================#
1462    
1463    
1464     # ------------------- HIGH TEMPERATURE -------------------- #
1465     # ---------------------- 3 Species ------------------------ #
1466     # --------------------- 19 Reactions ---------------------- #
1467    
1468     # Reactions of N-C7H16
1469    
1470     # Rates from LLNL
1471     # Multiplied by 3 to match overall decomp rate from exp
1472     # (Davidson, Oehlschlaeger, Hanson 2007)
1473     HP01 : N-C7H16 -> N-C6H13 + CH3 { A = 8.79E+73 n =-16.61 E = 497.48 }
1474     HP02 : N-C7H16 -> N-C5H11 + C2H5 { A = 2.43E+78 n =-17.62 E = 503.75 }
1475     HP03 : N-C7H16 -> N-C4H9 + N-C3H7 { A = 4.26E+78 n =-17.71 E = 505.01 }
1476    
1477     HP04 : N-C7H16 + H -> C7H15 + H2 { A = 9.90E+07 n = 2.06 E = 22.98 }
1478     HP05 : N-C7H16 + O -> C7H15 + OH { A = 1.72E+05 n = 2.81 E = 9.46 }
1479     HP06 : N-C7H16 + OH -> C7H15 + H2O { A = 9.68E+06 n = 2.08 E = -2.73 }
1480     HP07 : N-C7H16 + O2 -> C7H15 + HO2 { A = 2.89E+13 n = 0.20 E = 209.66 }
1481     HP08 : N-C7H16 + HO2 -> C7H15 + H2O2 { A = 7.57E+12 n = 0.21 E = 73.78 }
1482    
1483     # Reactions of C7H15 (lumped)
1484     # Branching ratios 0.17/0.33/0.17
1485     # NEW Branching ratios from OH rate about the same at 1000K
1486    
1487     HP09 : C7H15 -> N-C5H11 + C2H4 { A = 2.72E+12 n = 0.13 E = 120.84 }
1488     HP10 : C7H15 -> N-C4H9 + C3H6 { A = 4.55E+12 n = 0.17 E = 125.16 }
1489     HP11 : C7H15 -> N-C3H7 + C4H8 { A = 2.28E+12 n = 0.17 E = 125.16 }
1490     HP12 : C7H15 -> C2H5 + C5H10 { A = 2.35E+12 n = 0.17 E = 125.16 }
1491     HP13 : C7H15 -> CH3 + C6H12 { A = 2.28E+12 n = 0.17 E = 125.16 }
1492    
1493     HP14 : C7H15 -> C7H14 + H { A = 1.78E+08 n = 1.63 E = 144.24 }
1494    
1495     HP15 : C7H15 + HO2 -> C7H15O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1496     HP16 : C7H15 + CH3O2 -> C7H15O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1497    
1498     # Reactions of C7H15O (lumped)
1499    
1500     HP17 : C7H15O -> N-C5H11 + CH3CHO { A = 8.92E+19 n = -2.03 E = 87.88 }
1501     HP18 : C7H15O -> N-C4H9 + C2H5 + HCO { A = 2.23E+15 n = -0.70 E = 77.85 }
1502     HP19 : C7H15O -> N-C3H7 + N-C3H7 + HCO { A = 6.18E+16 n = -1.36 E = 77.48 }
1503    
1504    
1505     # ------------------- LOW TEMPERATURE -------------------- #
1506     # ---------------------- 5 Species ----------------------- #
1507     # -------------------- 11 Reactions ---------------------- #
1508    
1509 gblanqu 2.1 /* Commented for now */
1510 gblanqu 2.0
1511     # Formation of ROO
1512    
1513     HP20: C7H15 + O2 -> C7H15O2 { A = 1.68E+13 n = -0.11 E = 1.01 }
1514     HP21: C7H15O2 -> C7H15 + O2 { A = 1.92E+22 n = -2.11 E = 156.08 }
1515     HP22: C7H15O2 -> C7H14OOH { A = 1.88E+05 n = 1.68 E = 79.51 }
1516    
1517     # Reactions of QOOH
1518    
1519     HP23: C7H14OOH -> C7H15O2 { A = 7.64E+05 n = 0.91 E = 25.45 }
1520     HP24: C7H14OOH -> C7H14 + HO2 { A = 5.85E+03 n = 2.40 E = 64.08 }
1521     HP25: C7H14OOH -> C7H14O + OH { A = 3.97E-10 n = 5.69 E = 1.57 }
1522     HP26: C7H14OOH + O2 -> C7H15O4 { A = 1.51E+13 n = -0.09 E = 0.53 }
1523    
1524     # Reactions of O2QOOH
1525    
1526     HP27: C7H15O4 -> C7H14OOH + O2 { A = 1.71E+22 n = -2.13 E = 155.32 }
1527     HP28: C7H15O4 -> OC7H13OOH + OH { A = 4.25E+10 n = -0.11 E = 81.48 }
1528    
1529     # Reactions of OQ'OOH
1530     # all products lumped
1531    
1532     HP29: OC7H13OOH -> N-C3H7 + CH3CHO + CH2CO + OH { A = 3.26E+09 n = 1.93 E = 161.11 }
1533    
1534     # Reactions of QO
1535     # all products lumped
1536    
1537 gblanqu 2.1 HP30: C7H14O + OH -> N-C5H11 + CH2CO + H2O { A = 3.68E+12 n = .00 E = .00 }
1538     /**/
1539 gblanqu 2.0
1540    
1541    
1542     #==========================================================================#
1543     # #
1544     # "A Detailed Chemical Kinetic Reaction Mechanism for #
1545     # n-Alkane Hydrocarbons from n-Octane to n-Hexadecane" #
1546     # C. K. Westbrook, W. J. Pitz, O. Herbinet, H. J. Curran and E. J. Silke #
1547     # Combustion and Flame 156:181-199 (2009). #
1548     # #
1549     # LLNL-MI-407455 - version dated 2008-09-02 C.K. Westbrook #
1550     # #
1551     #==========================================================================#
1552    
1553 gblanqu 2.2
1554 gblanqu 2.0 # H-abs by H from Cartensen & Dean 2009
1555     # H-abs by OH from Kwok & Atkinson 1995 / Pang, Hanson et al. 2011
1556     # Total decomp rate fitted to McDonald 2012 and Klingbeil et al. 2008
1557     # -> individual rates rescaled with same branching ratios
1558    
1559     # ------------------- HIGH TEMPERATURE -------------------- #
1560     # ---------------------- 3 Species ------------------------ #
1561     # --------------------- 73 Reactions ---------------------- #
1562    
1563     # Reactions of N-C12H26
1564    
1565     DD01 : N-C12H26 -> N-C10H21 + C2H5 { A = 1.68E+24 n = -2.11 E = 368.84 }
1566     DD02 : N-C12H26 -> N-C9H19 + N-C3H7 { A = 2.46E+24 n = -2.12 E = 371.27 }
1567     DD03 : N-C12H26 -> N-C8H17 + N-C4H9 { A = 1.21E+24 n = -2.07 E = 369.64 }
1568     DD04 : N-C12H26 -> N-C7H15 + N-C5H11 { A = 1.13E+24 n = -2.06 E = 369.58 }
1569     DD05 : N-C12H26 -> N-C6H13 + N-C6H13 { A = 2.59E+24 n = -2.12 E = 369.69 }
1570    
1571     DD06 : N-C12H26 + H -> C12H25 + H2 { A = 3.59E+08 n = 1.97 E = 23.16 }
1572     DD07 : N-C12H26 + O -> C12H25 + OH { A = 3.97E+05 n = 2.76 E = 9.19 }
1573     DD08 : N-C12H26 + OH -> C12H25 + H2O { A = 2.18E+07 n = 2.05 E = -2.95 }
1574     DD09 : N-C12H26 + O2 -> C12H25 + HO2 { A = 1.05E+14 n = 0.10 E = 209.77 }
1575     DD10 : N-C12H26 + HO2 -> C12H25 + H2O2 { A = 2.86E+13 n = 0.11 E = 73.93 }
1576    
1577     # Reactions of C12H25 (lumped)
1578     # Branching ratios 0.09/.18
1579     # NEW Branching ratios from OH rate about same at 1000K
1580    
1581     DD11 : C12H25 -> N-C10H21 + C2H4 { A = 1.44E+12 n = 0.13 E = 120.84 }
1582     DD12 : C12H25 -> N-C9H19 + C3H6 { A = 2.48E+12 n = 0.17 E = 125.16 }
1583     DD13 : C12H25 -> N-C8H17 + C4H8 { A = 2.48E+12 n = 0.17 E = 125.16 }
1584     DD14 : C12H25 -> N-C7H15 + C5H10 { A = 1.24E+12 n = 0.17 E = 125.16 }
1585     DD15 : C12H25 -> N-C6H13 + C6H12 { A = 1.24E+12 n = 0.17 E = 125.16 }
1586     DD16 : C12H25 -> N-C5H11 + C7H14 { A = 1.24E+13 n = 0.17 E = 125.16 }
1587     DD17 : C12H25 -> N-C4H9 + C8H16 { A = 1.24E+13 n = 0.17 E = 125.16 }
1588     DD18 : C12H25 -> N-C3H7 + C9H18 { A = 1.24E+12 n = 0.17 E = 125.16 }
1589     DD19 : C12H25 -> C2H5 + C10H20 { A = 1.24E+12 n = 0.17 E = 125.16 }
1590    
1591     DD20 : C12H25 -> C12H24 + H { A = 1.78E+08 n = 1.63 E = 144.24 }
1592    
1593     DD21 : C12H25 + HO2 -> C12H25O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1594     DD22 : C12H25 + CH3O2 -> C12H25O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1595    
1596     # Reactions of C12H25O
1597    
1598     DD23 : C12H25O -> N-C10H21 + CH3CHO { A = 4.35E+08 n = 1.31 E = 64.79 }
1599     DD24 : C12H25O -> N-C9H19 + C2H5 + HCO { A = 8.37E+18 n = -1.84 E = 82.98 }
1600     DD25 : C12H25O -> N-C8H17 + N-C3H7 + HCO { A = 9.83E+44 n = -9.70 E = 134.38 }
1601     DD26 : C12H25O -> N-C7H15 + N-C4H9 + HCO { A = 8.35E+61 n =-14.50 E = 179.77 }
1602     DD27 : C12H25O -> N-C6H13 + N-C5H11 + HCO { A = 4.63E+64 n =-15.38 E = 182.82 }
1603    
1604     # Reactions of C12H24 (lumped)
1605    
1606     DD28 : C12H24 -> N-C9H19 + A-C3H5 { A = 9.53E+15 n = -0.18 E = 298.01 }
1607     DD32 : C12H24 -> N-C8H17 + C4H7 { A = 1.87E+15 n = 0.04 E = 296.85 }
1608     DD31 : C12H24 -> N-C7H15 + C5H9 { A = 1.50E+15 n = -0.02 E = 297.10 }
1609     DD30 : C12H24 -> N-C5H11 + C7H13 { A = 2.08E+15 n = -0.04 E = 297.23 }
1610     DD29 : C12H24 -> N-C4H9 + C8H15 { A = 1.51E+13 n = 0.52 E = 294.52 }
1611    
1612     DD33 : C12H24 + H -> C12H23 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1613     DD34 : C12H24 + OH -> C12H23 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1614    
1615     # Reactions of C12H23 (lumped)
1616    
1617     DD35 : C12H23 -> C10H19 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1618     DD36 : C12H23 -> C9H17 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1619     DD37 : C12H23 -> C8H15 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1620     DD38 : C12H23 -> C7H13 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1621     DD39 : C12H23 -> C5H9 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 }
1622     DD40 : C12H23 -> C4H7 + C8H16 { A = 1.38E+13 n = 0.17 E = 125.16 }
1623     DD41 : C12H23 -> A-C3H5 + C9H18 { A = 1.38E+13 n = 0.17 E = 125.16 }
1624     DD42 : C12H23 -> C2H3 + C10H20 { A = 1.38E+13 n = 0.17 E = 125.16 }
1625    
1626    
1627    
1628    
1629     # -------------------- LOW TEMPERATURE -------------------- #
1630     # ----------------------- 10 Species ---------------------- #
1631     # ---------------------- 21 Reactions --------------------- #
1632 gblanqu 2.2 /**/
1633 gblanqu 2.0 # Reactions of C12H25O2
1634     # Backward rate reduced (x1/6)
1635     # to mimic lumping of peroxy species
1636    
1637     DD50 : C12H25 + O2 -> C12H25O2 { A = 9.52E+12 n = -0.04 E = 0.23 }
1638     DD51 : C12H25O2 -> C12H25 + O2 { A = 1.52E+22 n = -2.31 E = 156.59 }
1639     DD52 : C12H25O2 -> C12H24OOH { A = 1.13E+06 n = 1.46 E = 80.17 }
1640     DD53 : C12H24OOH -> C12H25O2 { A = 4.47E+21 n = -3.86 E = 58.11 }
1641    
1642     # Reactions of C12H24OOH
1643    
1644     DD54 : C12H24OOH -> C12H24 + HO2 { A = 2.21E+14 n = -0.81 E = 84.74 }
1645     DD55 : C12H24OOH -> C12H24O + OH { A = 3.25E-11 n = 5.92 E = -7.84 }
1646     DD56 : C12H24OOH + O2 -> C12H25O4 { A = 1.32E+13 n = -0.08 E = 0.47 }
1647    
1648     # Reactions of C12H25O4
1649    
1650     DD57 : C12H25O4 -> C12H24OOH + O2 { A = 1.92E+23 n = -2.42 E = 157.60 }
1651     DD58 : C12H25O4 -> C12H24O3 + OH { A = 1.28E+07 n = 0.89 E = 72.18 }
1652    
1653     # Reactions of C12H24O3
1654     # lump all decomposition pathways
1655    
1656     DD59 : C12H24O3 -> N-C8H17 + CH3CHO + CH2CO + OH{ A = 8.95E+14 n = 0.32 E = 171.10 }
1657    
1658     # Reactions of C12H24O
1659     # lump all decomposition pathways
1660    
1661     DD60 : C12H24O + OH -> N-C8H17 + C2H4 + CH2CO + H2O{ A = 3.09E+13 n = -0.27 E = 1.61 }
1662    
1663     # Reactions of C8H17O2
1664    
1665     DD61 : N-C8H17 + O2 -> C8H17O2 { A = 1.65E+22 n = -2.85 E = 19.78 }
1666     DD62 : C8H17O2 -> N-C8H17 + O2 { A = 2.48E+21 n = -1.94 E = 150.73 }
1667     DD63 : C8H17O2 -> C8H16OOH { A = 1.11E+06 n = 1.40 E = 79.77 }
1668    
1669     # Reactions of C8H16OOH
1670    
1671     DD64 : C8H16OOH -> C8H16O + OH { A = 3.07E+02 n = 2.15 E = 24.57 }
1672     DD65 : C8H16OOH -> C8H16 + HO2 { A = 5.11E+06 n = 1.40 E = 70.08 }
1673     DD66 : C8H16OOH + O2 -> C8H17O4 { A = 1.16E+11 n = 0.53 E = -3.58 }
1674    
1675     # Reactions of C8H17O4/C8H16O3
1676    
1677     DD67 : C8H17O4 -> C8H16OOH + O2 { A = 1.37E+23 n = -2.37 E = 157.49 }
1678     DD68 : C8H17O4 -> C8H16O3 + OH { A = 9.98E+06 n = 1.02 E = 83.92 }
1679     DD69 : C8H16O3 -> N-C4H9 + CH3CHO + CH2CO + OH { A = 4.44E+32 n = -4.98 E = 207.98 }
1680    
1681     DD70 : C8H16O + OH -> N-C6H13 + CH2CO + H2O { A = 3.09E+13 n = -0.27 E = 1.61 }
1682 gblanqu 2.2 /**/
1683 gblanqu 2.0
1684    
1685    
1686     #==========================================================================#
1687     # #
1688     # Additional n-alkyl mechanism #
1689     # (based on) #
1690     # Lawrence Livermore n-Alkanes Mechanism - ver 2 #
1691     # #
1692     #==========================================================================#
1693    
1694    
1695     # ------------------- HIGH TEMPERATURE -------------------- #
1696     # ---------------------- 21 Species ----------------------- #
1697     # --------------------- 70 Reactions ---------------------- #
1698    
1699     # H-abstractions from Miller & Klippenstein 2013 - HPL
1700     # p -> { A = 1.78E+08 n = 1.63 E = 144.24 }
1701     # Beta scissions from Ratkiewicz & Truong 2012 - HPL
1702     # p -> { A = 1.60E+13 n = 0.13 E = 120.84 }
1703     # st -> { A = 1.38E+13 n = 0.17 E = 125.16 }
1704     # H-abstraction for alkane from Cartensen & Dean 2009
1705     # p -> { A = 1.40E+07 n = 1.97 E = 34.31 }
1706     # s -> { A = 3.80E+07 n = 1.86 E = 23.43 }
1707 gblanqu 2.2 # N-alkene decomposition from Manion & Awan 2015
1708     # { A = 3.39E+15 n = .00 E = 302.40 }
1709 gblanqu 2.0
1710    
1711     # Decyl radical
1712     # -------------
1713    
1714     # Reactions of N-C10H21
1715    
1716     NC01 : N-C10H21 -> N-C8H17 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1717     NC02 : N-C10H21 -> C10H20 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1718    
1719     # Reactions of C10H20
1720    
1721 gblanqu 2.2 NC03 : C10H20 -> N-C7H15 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
1722 gblanqu 2.0
1723     NC04 : C10H20 + H -> C10H19 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1724     NC05 : C10H20 + OH -> C10H19 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1725    
1726     # Reactions of C10H19 (lumped)
1727    
1728     NC06 : C10H19 -> C8H15 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1729     NC07 : C10H19 -> C7H13 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1730     NC08 : C10H19 -> C6H11 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1731     NC09 : C10H19 -> C5H9 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1732     NC10 : C10H19 -> C4H7 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 }
1733     NC11 : C10H19 -> A-C3H5 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 }
1734     NC12 : C10H19 -> C2H3 + C8H16 { A = 1.38E+13 n = 0.17 E = 125.16 }
1735    
1736    
1737     # Nonyl radical
1738     # -------------
1739    
1740     # Reactions of N-C9H19
1741    
1742     NC13 : N-C9H19 -> N-C7H15 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1743     NC14 : N-C9H19 -> C9H18 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1744    
1745     # Reactions of C9H18
1746    
1747 gblanqu 2.2 NC15 : C9H18 -> N-C6H13 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
1748 gblanqu 2.0
1749     NC16 : C9H18 + H -> C9H17 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1750     NC17 : C9H18 + OH -> C9H17 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1751    
1752     # Reactions of C9H17 (lumped)
1753    
1754     NC18 : C9H17 -> C7H13 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1755     NC19 : C9H17 -> C6H11 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1756     NC20 : C9H17 -> C5H9 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1757     NC21 : C9H17 -> C4H7 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1758     NC22 : C9H17 -> A-C3H5 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 }
1759     NC23 : C9H17 -> C2H3 + C7H14 { A = 1.38E+13 n = 0.17 E = 125.16 }
1760    
1761    
1762     # Octyl radical
1763     # -------------
1764    
1765     # Reactions of N-C8H17
1766    
1767     NC24 : N-C8H17 -> N-C6H13 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1768     NC25 : N-C8H17 -> C8H16 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1769    
1770     # Reactions of C8H16
1771    
1772 gblanqu 2.2 NC26 : C8H16 -> N-C5H11 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
1773 gblanqu 2.0
1774     NC27 : C8H16 + H -> C8H15 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1775     NC28 : C8H16 + OH -> C8H15 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1776    
1777     # Reactions of C8H15 (lumped)
1778    
1779     NC29 : C8H15 -> C6H11 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1780     NC30 : C8H15 -> C5H9 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1781     NC31 : C8H15 -> C4H7 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1782     NC32 : C8H15 -> A-C3H5 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1783     NC33 : C8H15 -> C2H3 + C6H12 { A = 1.38E+13 n = 0.17 E = 125.16 }
1784    
1785    
1786     # Heptyl radical
1787     # --------------
1788    
1789     # Reactions of N-C7H15
1790    
1791     NC34 : N-C7H15 -> N-C5H11 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1792     NC35 : N-C7H15 -> C7H14 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1793    
1794     # Reactions of C7H14
1795    
1796 gblanqu 2.2 NC36 : C7H14 -> N-C4H9 + A-C3H5 { A = 3.39E+15 n = .00 E = 302.40 }
1797 gblanqu 2.0
1798     NC37 : C7H14 + H -> C7H13 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1799     NC38 : C7H14 + OH -> C7H13 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1800    
1801     # Reactions of C7H13 (lumped)
1802    
1803     NC39 : C7H13 -> C5H9 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1804     NC40 : C7H13 -> C4H7 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1805     NC41 : C7H13 -> A-C3H5 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1806     NC42 : C7H13 -> C2H3 + C5H10 { A = 1.38E+13 n = 0.17 E = 125.16 }
1807    
1808    
1809     # Hexyl radical
1810     # -------------
1811    
1812     # Reactions of N-C6H13
1813    
1814     NC43 : N-C6H13 -> N-C4H9 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1815     NC44 : N-C6H13 -> C6H12 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1816    
1817     # Reactions of C6H12
1818    
1819     NC45 : C6H12 -> N-C3H7 + A-C3H5 { A = 8.52E+26 n = -3.39 E = 320.10 }
1820    
1821     NC46 : C6H12 + H -> C6H11 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1822     NC47 : C6H12 + OH -> C6H11 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1823    
1824     # Reactions of C6H11 (lumped)
1825    
1826     NC48 : C6H11 -> C4H7 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1827     NC49 : C6H11 -> A-C3H5 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1828     NC50 : C6H11 -> C2H3 + C4H8 { A = 1.38E+13 n = 0.17 E = 125.16 }
1829    
1830    
1831     # Pentyl radical
1832     # --------------
1833    
1834     # Reactions of N-C5H11
1835    
1836     NC51 : N-C5H11 -> N-C3H7 + C2H4 { A = 3.24E+12 n = 0.32 E = 120.53 }
1837     NC52 : N-C5H11 -> C3H6 + C2H5 { A = 1.15E+01 n = 3.03 E = 64.07 }
1838     NC53 : N-C5H11 -> C5H10 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1839    
1840     # Reactions of C5H10
1841    
1842 gblanqu 2.2 NC54 : C5H10 -> A-C3H5 + C2H5 { A = 3.39E+15 n = .00 E = 302.40 }
1843 gblanqu 2.0
1844     NC55 : C5H10 + H -> C5H9 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1845     NC56 : C5H10 + OH -> C5H9 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1846    
1847     # Reactions of C5H9 (lumped)
1848    
1849     NC57 : C5H9 -> A-C3H5 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1850     NC58 : C5H9 -> C2H3 + C3H6 { A = 1.38E+13 n = 0.17 E = 125.16 }
1851    
1852    
1853     # Butyl radical
1854     # -------------
1855    
1856     # Reactions of N-C4H9
1857    
1858     NC59 : N-C4H9 -> C2H5 + C2H4 { A = 1.60E+13 n = 0.13 E = 120.84 }
1859     NC60 : N-C4H9 -> C4H8 + H { A = 2.04E+10 n = 0.95 E = 141.45 }
1860    
1861     # Reactions of C4H8 reactions
1862    
1863 gblanqu 2.2 # 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 gblanqu 2.0
1868 gblanqu 2.2 NC64 : C4H8 + H -> C4H7 + H2 { A = 3.70E+13 n = .00 E = 16.32 }
1869     NC65 : C4H8 + OH -> C4H7 + H2O { A = 3.00E+13 n = .00 E = 5.15 }
1870 gblanqu 2.0
1871     # Reactions of C4H7
1872    
1873 gblanqu 2.2 NC66 : C4H7 -> C2H4 + C2H3 { A = 1.00E+11 n = .00 E = 154.81 }
1874     NC67 : C4H7 -> C4H6 + H { A = 1.20E+14 n = .00 E = 206.27 }
1875 gblanqu 2.0
1876 gblanqu 2.2 NC68 : C4H7 + H -> C4H6 + H2 { A = 3.16E+13 n = .00 E = .00 }
1877     NC69 : C4H7 + O2 -> C4H6 + HO2 { A = 1.00E+09 n = .00 E = .00 }
1878     NC70 : C4H7 + CH3 -> C4H6 + CH4 { A = 8.00E+12 n = .00 E = .00 }
1879 gblanqu 2.0
1880 gblanqu 2.2 NC71 : C4H7 + HO2 -> A-C3H5 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1881     NC72 : C4H7 + CH3O2 -> A-C3H5 + CH2O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1882 gblanqu 2.0
1883    
1884    
1885    
1886     #==========================================================================#
1887     # #
1888     # M. Mehl, H. J. Curran, W. J. Pitz, and C. K. Westbrook, 2009 #
1889     # LLNL-MI-421507 - Review and release date: December 16, 2009 #
1890     # #
1891     #==========================================================================#
1892    
1893    
1894     # ------------------- HIGH TEMPERATURE -------------------- #
1895     # ---------------------- 15 Species ----------------------- #
1896     # --------------------- 73 Reactions ---------------------- #
1897    
1898     # Reactions of I-C8H18
1899    
1900     IC00 : I-C8H18 -> Y-C7H15 + CH3 { A = 6.18E+25 n = -2.46 E = 350.24 }
1901     IC01 : I-C8H18 -> T-C4H8 + I-C3H7 + CH3 { A = 2.46E+23 n = -2.01 E = 348.95 }
1902     IC02 : I-C8H18 -> 2 T-C4H9 { A = 7.83E+29 n = -3.93 E = 352.08 }
1903    
1904     IC03 : I-C8H18 + H -> C-C8H17 + H2 { A = 9.08E+00 n = 4.12 E = 7.45 }
1905     IC04 : I-C8H18 + O -> C-C8H17 + OH { A = 4.69E+03 n = 3.19 E = 4.52 }
1906     IC05 : I-C8H18 + OH -> C-C8H17 + H2O { A = 2.70E+05 n = 2.43 E = -4.04 }
1907     IC06 : I-C8H18 + O2 -> C-C8H17 + HO2 { A = 1.03E+11 n = 0.84 E = 196.29 }
1908     IC07 : I-C8H18 + CH3 -> C-C8H17 + CH4 { A = 1.14E-18 n = 9.25 E = -8.89 }
1909     IC08 : I-C8H18 + HO2 -> C-C8H17 + H2O2 { A = 9.85E+10 n = 0.73 E = 70.89 }
1910     IC09 : I-C8H18 + CH3O2 -> C-C8H17 + CH3O + OH { A = 9.85E+10 n = 0.73 E = 70.89 }
1911    
1912     # Reactions of C-C8H17
1913    
1914     IC10 : C-C8H17 -> Y-C7H14 + CH3 { A = 2.55E+39 n = -7.47 E = 189.48 }
1915     IC11 : C-C8H17 -> T-C4H9 + T-C4H8 { A = 4.28E+22 n = -2.81 E = 127.70 }
1916     IC12 : C-C8H17 -> T-C4H8 + CH3 + C3H6 { A = 4.22E+24 n = -3.34 E = 158.66 }
1917    
1918     IC13 : C-C8H17 + HO2 -> D-C8H17O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1919     IC14 : C-C8H17 + CH3O2 -> D-C8H17O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1920    
1921     # Reactions of D-C8H17O
1922    
1923     IC15 : D-C8H17O -> T-C4H8 + CH3 + CH3COCH3 { A = 1.33E+23 n = -2.98 E = 64.44 }
1924     IC16 : D-C8H17O -> T-C4H9 + I-C3H7 + HCO { A = 7.95E+33 n = -6.00 E = 97.57 }
1925     IC17 : D-C8H17O -> Y-C7H15 + CH2O { A = 2.69E+20 n = -2.08 E = 62.99 }
1926    
1927     # Reactions of Y-C7H15
1928    
1929     IC18 : Y-C7H15 -> T-C4H9 + C3H6 { A = 5.14E+23 n = -2.93 E = 131.78 }
1930     IC19 : Y-C7H15 -> T-C4H8 + I-C3H7 { A = 5.87E+21 n = -2.57 E = 136.80 }
1931     IC20 : Y-C7H15 -> Y-C7H14 + H { A = 6.13E+13 n = 0.03 E = 153.44 }
1932    
1933     # Reactions of Y-C7H14
1934    
1935     IC21 : Y-C7H14 -> T-C4H9 + A-C3H5 { A = 3.98E+26 n = -3.48 E = 320.14 }
1936     IC22 : Y-C7H14 -> T-C4H7 + I-C3H7 { A = 5.29E+24 n = -2.55 E = 317.38 }
1937    
1938     IC23 : Y-C7H14 + H -> X-C7H13 + H2 { A = 2.38E-13 n = 7.67 E = -47.65 }
1939 gblanqu 2.2 IC24 : Y-C7H14 + OH -> X-C7H13 + H2O { A = 6.46E-09 n = 6.18 E = -41.33 }
1940 gblanqu 2.0
1941     # Reactions of X-C7H13
1942    
1943     IC25 : X-C7H13 -> T-C4H9 + A-C3H4 { A = 8.71E+21 n = -2.43 E = 249.07 }
1944     IC26 : X-C7H13 -> T-C4H8 + T-C3H5 { A = 6.32E+18 n = -1.80 E = 182.42 }
1945     IC27 : X-C7H13 -> T-C4H7 + C3H6 { A = 2.10E+16 n = -1.09 E = 74.56 }
1946    
1947     #C28 : X-C7H13 + HO2 -> I-C3H5CHO + I-C3H7 + OH { A = 1.00E+13 n = .00 E = .00 }
1948    
1949     # Reactions of T-C4H9
1950    
1951     # Ratkeiwicz 2011 (x0.5 for lumping)
1952     IC29 : T-C4H9 -> C3H6 + CH3 { A = 3.30E+12 n = 0.37 E = 128.58 }
1953    
1954     IC30 : T-C4H9 -> T-C4H8 + H { A = 5.35E+10 n = 1.06 E = 137.99 }
1955    
1956     #C31 : T-C4H9 + HO2 -> T-C4H9O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1957     #C32 : T-C4H9 + CH3O2 -> T-C4H9O + CH3O { A = 7.00E+12 n = .00 E = -4.18 }
1958    
1959     # Reactions of T-C4H9O
1960    
1961     #C33 : T-C4H9O -> I-C3H7 + HCO + H { A = 1.78E+39 n = -7.30 E = 156.05 }
1962     #C34 : T-C4H9O -> I-C3H7 + CH2O { A = 7.25E+39 n = -7.59 E = 140.03 }
1963     #C35 : T-C4H9O -> CH3COCH3 + CH3 { A = 3.09E+13 n = 0.03 E = 58.87 }
1964    
1965     # Reactions of T-C4H8
1966     # (not lumped)
1967    
1968     IC36 : T-C4H8 -> T-C3H5 + CH3 { A = 1.92E+66 n =-14.22 E = 535.97 }
1969     IC37 : T-C4H8 + H -> C3H6 + CH3 { A = 5.68E+33 n = -5.72 E = 83.68 }
1970    
1971     IC38 : T-C4H8 + H -> T-C4H7 + H2 { A = 3.40E+05 n = 2.50 E = 10.43 }
1972     IC39 : T-C4H8 + O -> T-C4H7 + OH { A = 1.21E+11 n = 0.70 E = 31.94 }
1973     IC40 : T-C4H8 + OH -> T-C4H7 + H2O { A = 5.20E+06 n = 2.00 E = -1.25 }
1974     IC41 : T-C4H8 + CH3 -> T-C4H7 + CH4 { A = 4.42E+00 n = 3.50 E = 23.74 }
1975     IC42 : T-C4H8 + HO2 -> T-C4H7 + H2O2 { A = 1.93E+04 n = 2.60 E = 58.20 }
1976    
1977     #C43 : T-C4H8 + O -> I-C3H7 + HCO { A = 1.58E+07 n = 1.76 E = -5.09 }
1978     #C44 : T-C4H8 + O -> CH2CO + 2 CH3 { A = 3.33E+07 n = 1.76 E = 0.32 }
1979    
1980     # Reactions of T-C4H7
1981     # (not lumped)
1982    
1983     IC45 : T-C4H7 -> A-C3H4 + CH3 { A = 1.23E+47 n = -9.74 E = 310.70 }
1984    
1985     #C46 : T-C4H7 + O -> I-C3H5CHO + H { A = 6.03E+13 n = .00 E = .00 }
1986     #C47 : T-C4H7 + O2 -> I-C3H5CHO + OH { A = 2.47E+13 n = -0.45 E = 96.32 }
1987     #C48 : T-C4H7 + O2 -> CH2CO + CH2O + CH3 { A = 7.14E+15 n = -1.21 E = 88.07 }
1988     #C49 : T-C4H7 + O2 -> A-C3H4 + CH2O + OH { A = 7.29E+29 n = -5.71 E = 89.75 }
1989     #C50 : T-C4H7 + HO2 -> T-C4H7O + OH { A = 7.00E+12 n = .00 E = -4.18 }
1990    
1991     # Reactions of T-C4H7O
1992     # (not lumped)
1993    
1994     #C51 : T-C4H7O -> I-C3H5CHO + H { A = 5.00E+13 n = .00 E = 121.75 }
1995     #C52 : T-C4H7O -> T-C3H5 + CH2O { A = 2.93E+21 n = -2.39 E = 148.91 }
1996     #C53 : T-C4H7O + O2 -> I-C3H5CHO + HO2 { A = 3.00E+10 n = .00 E = 6.90 }
1997    
1998     # Reactions of I-C3H5CHO
1999     # (not lumped)
2000    
2001     #C54 : I-C3H5CHO -> T-C3H5 + HCO { A = 3.05E+23 n = -2.37 E = 415.22 }
2002    
2003     #C55 : I-C3H5CHO + H -> T-C3H5 + CO + H2 { A = 2.60E+12 n = .00 E = 10.88 }
2004     #C56 : I-C3H5CHO + O -> T-C3H5 + CO + OH { A = 7.18E+12 n = .00 E = 5.81 }
2005     #C57 : I-C3H5CHO + OH -> T-C3H5 + CO + H2O { A = 2.69E+10 n = 0.76 E = -1.42 }
2006     #C58 : I-C3H5CHO + CH3 -> T-C3H5 + CO + CH4 { A = 3.98E+12 n = .00 E = 36.40 }
2007     #C59 : I-C3H5CHO + HO2 -> T-C3H5 + CO + H2O2 { A = 1.00E+12 n = .00 E = 49.87 }
2008    
2009     # Reactions of CH3COCH3
2010     # Revised from LLNL-NC16
2011     # (not lumped)
2012    
2013     IC60 : CH3COCH3 -> 2 CH3 + CO { A = 1.22E+23 n = -1.99 E = 351.25 }
2014    
2015     IC61 : CH3COCH3 + H -> CH2CO + CH3 + H2 { A = 2.30E+05 n = 2.72 E = 26.19 }
2016     IC62 : CH3COCH3 + O -> CH2CO + CH3 + OH { A = 5.13E+11 n = 0.21 E = 20.46 }
2017     IC63 : CH3COCH3 + OH -> CH2CO + CH3 + H2O { A = 3.38E+07 n = 1.74 E = 3.47 }
2018     IC64 : CH3COCH3 + O2 -> CH2CO + CH3 + HO2 { A = 6.03E+13 n = .00 E = 202.92 }
2019     IC65 : CH3COCH3 + CH3 -> CH2CO + CH3 + CH4 { A = 3.96E+11 n = .00 E = 40.94 }
2020     IC66 : CH3COCH3 + HO2 -> CH2CO + CH3 + H2O2 { A = 1.70E+13 n = .00 E = 85.61 }
2021    
2022    
2023    
2024     #==========================================================================#
2025     # #
2026     # Zhong & Bozzelli, Int. J. Chem. Kinet., 1997, 29, 893-913 #
2027     # Zhong & Bozzelli, J. Phys. Chem. A, 1998, 102, 3537-3555 #
2028     # Robinson & Lindstedt, Comb. Flame, 2011, 158, 666-686 #
2029     # #
2030     #==========================================================================#
2031    
2032    
2033     # Cyclopentadiene
2034     # ---------------
2035    
2036     # Robinson & Lindstedt 2011
2037     CP01f: C5H6 -> C5H5 + H { A = 3.24E+49 n =-10.01 E = 423.40 }
2038     CP02f: C5H6 + H -> C5H5 + H2 { A = 8.59E+07 n = 1.85 E = 13.97 }
2039    
2040     CP03f: C5H6 + H -> A-C3H5 + C2H2 { A = 7.74E+36 n = -6.81 E = 137.60 }
2041    
2042     CP04f: C5H6 + O -> C5H5 + OH { A = 4.77E+04 n = 2.71 E = 4.63 }
2043     CP05f: C5H6 + OH -> C5H5 + H2O { A = 3.08E+06 n = 2.00 E = .00 }
2044     CP06f: C5H6 + O2 -> C5H5 + HO2 { A = 1.00E+14 n = .00 E = 155.44 }
2045     CP07f: C5H6 + HO2 -> C5H5 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 }
2046     CP08f: C5H6 + CH3 -> C5H5 + CH4 { A = 1.80E-01 n = 4.00 E = .00 }
2047    
2048     # From CH4 + ?? (x0.5)
2049     CP09f: C5H6 + C2H3 -> C5H5 + C2H4 { A = 5.55E+04 n = 2.02 E = 13.17 }
2050     CP10f: C5H6 + A-C3H5 -> C5H5 + C3H6 { A = 2.15E+01 n = 3.31 E = 106.79 }
2051     CP11f: C5H6 + N-C4H5 -> C5H5 + C4H6 { A = 7.30E+10 n = 0.76 E = 63.51 }
2052    
2053    
2054     # Cyclopentadienyl radical
2055     # ------------------------
2056    
2057     # Moskaleva & Lin 2000
2058     # Knyazev & Slagle 2002
2059     CP16f: C3H3 + C2H2 -> C5H5 { A = 6.87E+55 n =-12.50 E = 175.80 }
2060    
2061     # Melius, Colvin, Marinov, Pitz, & Senkan 1996
2062     # Sharma & Green 2009 - Rate fitted at P=1bar
2063     # PRODUCTS TO BE CHECKED - Should be benzene?
2064     CP17 : C5H5 + CH3 -> C5H4CH2 + 2H { A = 4.91E+31 n = -4.85 E = 103.65 }
2065    
2066     # Murakami et al. 2003 - Total rate
2067     # Kislov & Mebel - Branching ratio
2068     CP18 : C5H5 + C5H5 -> A2-C10H8 + 2H { A = 6.39E+29 n = -4.03 E = 147.30 }
2069    
2070     # Robinson & Lindstedt 2011
2071     # estimated
2072     CP19f: C5H5 + C5H5 -> C9H7 + CH3 { A = 2.50E+12 n = .00 E = 40.00 }
2073    
2074     # Kislov & Mebel 2008 - Full entrance rate
2075     CP20 : C5H5 + C5H6 -> C9H8 + CH3 { A = 7.86E-01 n = 3.07 E = 23.97 }
2076    
2077     # Robinson & Lindstedt 2011
2078     CP21f: C5H5 + O -> N-C4H5 + CO { A = 1.27E+14 n = 0.26 E = 16.50 }
2079     CP22f: C5H5 + OH -> C4H6 + CO { A = 8.53E+13 n = 0.25 E = 18.20 }
2080     CP23f: C5H5 + OH -> C5H5O + H { A = 1.11E+05 n = 1.90 E = 138.60 }
2081     CP24f: C5H5 + O2 -> C5H4O + OH { A = 9.11E+15 n = -2.21 E = 10.20 }
2082     CP25f: C5H5 + O2 -> C5H5O + O { A = 4.37E+03 n = 2.40 E = 211.50 }
2083     CP26f: C5H5 + HO2 -> C5H5O + OH { A = 6.86E+13 n = 0.25 E = 21.30 }
2084    
2085    
2086     # Cyclopentadienoxy radical
2087     # -------------------------
2088    
2089     # Robinson & Lindstedt 2011
2090     CP27 : C5H5O -> C5H4O + H { A = 8.18E+16 n = -2.32 E = 36.50 }
2091     CP28 : C5H5O -> N-C4H5 + CO { A = 2.15E+64 n =-15.14 E = 278.00 }
2092    
2093     # 1/3 rate from CH3O
2094     CP29f: C5H5O + H -> C5H4O + H2 { A = 6.67E+12 n = .00 E = .00 }
2095     CP30f: C5H5O + O -> C5H4O + OH { A = 3.33E+12 n = .00 E = .00 }
2096     CP31f: C5H5O + OH -> C5H4O + H2O { A = 1.67E+12 n = .00 E = .00 }
2097     CP32f: C5H5O + O2 -> C5H4O + HO2 { A = 7.22E+09 n = .00 E = 7.32 }
2098    
2099    
2100     # Cyclopentadienone
2101     # -----------------
2102    
2103     # Wang & Brezinsky 1998
2104     # Ristori et al. 2001
2105     # (products guessed)
2106     CP33 : C5H4O -> 2 C2H2 + CO { A = 6.20E+41 n = -7.87 E = 413.00 }
2107     CP34 : C5H4O -> C4H4 + CO { A = 5.00E+11 n = .00 E = 221.80 }
2108    
2109     # From C2H4+R, C3H6+H
2110     # (products guessed)
2111     CP35 : C5H4O + H -> C2H3 + C2H2 + CO { A = 2.67E+12 n = 0.47 E = 22.72 }
2112     CP36 : C5H4O + O -> C3H3 + HCO + CO { A = 1.02E+08 n = 1.66 E = 2.75 }
2113    
2114    
2115    
2116     #==========================================================================#
2117     # #
2118     # "Detailed kinetic modeling of benzene and toluene oxidation #
2119     # at high temperatures" #
2120     # Zoran M. Djurisic - Master's Thesis #
2121     # http://diesel.me.berkeley.edu/~zoran/publications/2000_MS_Thesis/ #
2122     # #
2123     #==========================================================================#
2124    
2125    
2126     # Benzene
2127     # -------
2128    
2129     # Miller & Klippenstein 2003 (1bar)
2130     # Updated to include HPL from Harding et al. 2005
2131     BN00f: A1-C6H6 -> A1--C6H5 + H { A = 1.29E+61 n =-12.48 E = 619.59 }
2132    
2133     # Mebel & Lin 1997
2134     BN01f: A1-C6H6 + H -> A1--C6H5 + H2 { A = 6.02E+08 n = 1.80 E = 68.42 }
2135    
2136     # Lindsted & Skevis 1994
2137     BN02f: A1-C6H6 + O -> A1--C6H5 + OH { A = 2.00E+13 n = .00 E = 61.50 }
2138    
2139     # Seta, Nakajima & Miyoshi 2006
2140     BN03f: A1-C6H6 + OH -> A1--C6H5 + H2O { A = 2.34E+04 n = 2.68 E = 3.07 }
2141     BN04f: A1-C6H6 + OH -> A1OH-C6H6O + H { A = 1.32E+02 n = 3.25 E = 23.39 }
2142    
2143     # From C2H4 + O2 (x1.5)
2144     # Hua, Ruscic, Wang 2005
2145     # Backward ~ 2e12
2146     BN05f: A1-C6H6 + O2 -> A1--C6H5 + HO2 { A = 4.34E+14 n = .00 E = 269.00 }
2147    
2148     # Taatjes, Wang, et al. 2010
2149     # Refitted
2150     BN06f: A1-C6H6 + O -> A1O-C6H5O + H { A = 1.99E+07 n = 1.80 E = 16.63 }
2151     BN07f: A1-C6H6 + O -> A1OH-C6H6O { A = 1.53E+10 n = 0.92 E = 13.79 }
2152     BN08f: A1-C6H6 + O -> C5H6 + CO { A = 1.53E+17 n = -0.89 E = 64.89 }
2153    
2154    
2155     # Phenyl radical
2156     # --------------
2157    
2158     # Wang et al. 2000
2159     BN09f: A1--C6H5 + M9 -> O-C6H4 + H + M9 { A = 1.00E+84 n =-18.87 E = 376.98
2160     Ai= 4.30E+12 ni= 0.62 Ei= 323.43
2161     fcA = 0.098 fctA = 696
2162     fcb = 0.902 fctb = 358
2163     fcc = 1.0 fctc = 3856 }
2164    
2165     # da Silva, Chen & Bozzelli 2007
2166     # From 3/4-methylphenyl + O2
2167     BN10f: A1--C6H5 + O2 -> A1O-C6H5O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
2168    
2169     # Frank, Herzler, Just & Wahl 1994
2170     BN11f: A1--C6H5 + O2 -> OC6H4O + H { A = 3.00E+13 n = .00 E = 37.58 }
2171     BN12f: A1--C6H5 + O -> A1O-C6H5O { A = 1.00E+14 n = .00 E = .00 }
2172    
2173     BN13f: A1--C6H5 + OH -> A1O-C6H5O + H { A = 3.00E+13 n = .00 E = .00 }
2174     BN14f: A1--C6H5 + HO2 -> A1O-C6H5O + OH { A = 3.00E+13 n = .00 E = .00 }
2175    
2176     # Tokmakov & Lin 1999/2002
2177     BN15f: A1--C6H5 + CH4 -> A1-C6H6 + CH3 { A = 3.89E-03 n = 4.57 E = 22.00 }
2178    
2179    
2180     # Phenol
2181     # ------
2182    
2183     # Xu & Lin 2006
2184     # Rates for 1 atm
2185     # Formation of CO x0.765 to better match Horn & Roy 1989
2186     BN16f: A1OH-C6H6O -> C5H6 + CO { A = 6.59E+15 n = -0.61 E = 310.11 }
2187     BN17f: A1OH-C6H6O -> A1O-C6H5O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
2188    
2189     # From CH3OH+R
2190 gblanqu 2.3 BN18f: A1OH-C6H6O + H -> A1O-C6H5O + H2 { A = 5.48E+06 n = 2.15 E = 46.44 }
2191     BN19f: A1OH-C6H6O + OH -> A1O-C6H5O + H2O { A = 5.71E+03 n = 2.62 E = -2.85 }
2192     BN20f: A1OH-C6H6O + CH3 -> A1O-C6H5O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 }
2193 gblanqu 2.0
2194     # Brezinsky et al. 1998
2195     #N21f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2 { A = 7.32E+13 n = .00 E = 173.22 }
2196    
2197    
2198     # Phenoxy radical
2199     # 2-B1 state for O=C6H5
2200     # ---------------------
2201    
2202     # Murakami et al. 2003
2203     BN22f: A1O-C6H5O -> C5H5 + CO { A = 2.90E+10 n = .00 E = 152.40 }
2204    
2205     # From C2H5 + O (x2)
2206     BN23f: A1O-C6H5O + O -> OC6H4O + H { A = 6.34E+13 n = 0.03 E = -1.65 }
2207    
2208     # From A-C3H5 + O2 - Total rate (x3/2)
2209     BN24f: A1O-C6H5O + O2 -> OC6H4O + OH { A = 6.51E+07 n = 1.30 E = 73.92 }
2210    
2211    
2212     # p-Benzoquinone
2213     # Thermoprop & Reactions for para
2214     # -------------------------------
2215    
2216     BN25 : OC6H4O -> C5H4O + CO { A = 7.40E+11 n = .00 E = 246.86 }
2217    
2218     BN26 : OC6H4O + H -> C5H5O + CO { A = 4.30E+09 n = 1.45 E = 16.18 }
2219     BN27 : OC6H4O + O -> CH2CO + C2H2 + 2 CO { A = 3.00E+13 n = .00 E = 20.92 }
2220    
2221    
2222     # Benzyne
2223     # -------
2224    
2225     # Wang, Laskin, Moriarty, Frenklach 2000
2226     BN28 : O-C6H4 -> C4H2 + C2H2 { A = 1.20E+18 n = -0.34 E = 367.48 }
2227    
2228     # Wang & Frenklach 1997
2229     BN29f: N-C4H3 + C2H2 -> O-C6H4 + H { A = 6.90E+46 n =-10.01 E = 125.94 }
2230    
2231     BN30 : O-C6H4 + OH -> C5H5 + CO { A = 1.00E+13 n = .00 E = .00 }
2232    
2233    
2234    
2235     #==========================================================================#
2236     # #
2237     # Toluene chemistry #
2238     # #
2239     # Oehlschlaeger, Davidson & Hanson, Comb. Flame, 2006, 147, 195-208 #
2240     # #
2241     #==========================================================================#
2242    
2243    
2244     # Toluene / Benzyl decomposition
2245     # ------------------------------
2246    
2247     # Tokmakov et al. 2001 (x1.2 to match exp.)
2248     # Sheen, Rosado-Reyes, Tsang 2013 (within 2%)
2249     T01f: A1CH3-C7H8 + H -> A1-C6H6 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 }
2250    
2251     # Klippenstein et al. 2007
2252     # Almost indep or pressure => HPL
2253     T02f: A1CH3-C7H8 -> A1CH2-C7H7 + H { A = 1.56E+13 n = 0.68 E = 373.24 }
2254     T03f: A1CH3-C7H8 -> A1--C6H5 + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 }
2255     # P=1bar - 1000K-2500K
2256     T04f: A1CH2-C7H7 + H -> A1--C6H5 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
2257    
2258     # Assumed products. Other choices: C7H6 + H, c-C7H7
2259     # Rate from Oehlschlaeger et al. 2006 (1.5 atm)
2260     T05f: A1CH2-C7H7 -> C5H5 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
2261    
2262    
2263     # Toluene
2264     # -------
2265    
2266     # Oehlschlaeger et al. 2006 (1.5 atm)
2267     T06f: A1CH3-C7H8 + H -> A1CH2-C7H7 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
2268    
2269     # From C3H8+O (x0.5)
2270     T07f: A1CH3-C7H8 + O -> A1CH2-C7H7 + OH { A = 9.50E+04 n = 2.68 E = 15.55 }
2271    
2272     # From A1+O (x5/6)
2273     T08f: A1CH3-C7H8 + O -> OA1CH3-C7H7O + H { A = 1.66E+07 n = 1.80 E = 16.63 }
2274     T09f: A1CH3-C7H8 + O -> HOA1CH3-C7H8O { A = 1.28E+10 n = 0.92 E = 13.79 }
2275    
2276     # Seta, Nakajima & Miyoshi 2006
2277     # Better match with Vasudevan, Davidson & Hanson 2005
2278     T10f: A1CH3-C7H8 + OH -> A1CH2-C7H7 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
2279     T11f: A1CH3-C7H8 + OH -> A1OH-C6H6O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 }
2280     T12f: A1CH3-C7H8 + OH -> HOA1CH3-C7H8O + H { A = 3.14E+01 n = 3.37 E = 19.75 }
2281    
2282     # Oehlschlaeger et al. 2006 (1.5 atm)
2283     T13f: A1CH3-C7H8 + O2 -> A1CH2-C7H7 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 }
2284    
2285     # Baulch et al. 2005
2286     T14f: A1CH3-C7H8 + HO2 -> A1CH2-C7H7 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 }
2287    
2288     # From C3H8+CH3 (x0.5)
2289     T15f: A1CH3-C7H8 + CH3 -> A1CH2-C7H7 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
2290    
2291     # Heckmann, Hippler & Troe 1996
2292     T16f: A1CH3-C7H8 + A1--C6H5 -> A1CH2-C7H7 + A1-C6H6 { A = 7.94E+13 n = .00 E = 50.00 }
2293    
2294    
2295     # Benzyl radical
2296     # --------------
2297    
2298     # da Silva & Bozzelli 2012 - P=1atm
2299     T17f: A1CH2-C7H7 + O -> A1-C6H6 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
2300     T18f: A1CH2-C7H7 + O -> A1CHO-C7H6O + H { A = 2.75E+13 n = 0.07 E = 3.06 }
2301    
2302     # Murakami et al. 2007 - HPL
2303     # Canneaux et al. 2008 - Benzylperoxy isomerization
2304     # Benzylperoxy in Steady State
2305     T19f: A1CH2-C7H7 + O2 -> A1CHO-C7H6O + OH { A = 3.76E+15 n = -1.55 E = 47.37 }
2306    
2307     # da Silva & Bozzelli 2008
2308     T21f: A1CH2-C7H7 + HO2 -> A1CH2O-C7H7O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
2309    
2310     # From A-C3H5
2311     T22 : A1CH2-C7H7 + C3H3 -> A2-C10H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2312    
2313    
2314     # Alcoxy Benzyl
2315     # -------------
2316    
2317 gblanqu 2.3 # da Silva & Bozzelli 2009 - P=1atm
2318     T23f: A1CH2O-C7H7O -> A1CHO-C7H6O + H { A = 5.26E+28 n = -5.08 E = 93.09 }
2319     T24f: A1CH2O-C7H7O -> A1--C6H5 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 }
2320     T25f: A1CH2O-C7H7O -> A1-C6H6 + HCO { A = 2.37E+32 n = -6.10 E = 120.54 }
2321 gblanqu 2.0
2322 gblanqu 2.3 # 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 gblanqu 2.0
2325     # From CH3O (x2/3)
2326     T27f: A1CH2O-C7H7O + H -> A1CHO-C7H6O + H2 { A = 1.33E+13 n = .00 E = .00 }
2327     T28f: A1CH2O-C7H7O + O -> A1CHO-C7H6O + OH { A = 6.67E+12 n = .00 E = .00 }
2328     T29f: A1CH2O-C7H7O + OH -> A1CHO-C7H6O + H2O { A = 3.33E+12 n = .00 E = .00 }
2329     T30f: A1CH2O-C7H7O + O2 -> A1CHO-C7H6O + HO2 { A = 4.11E+10 n = .00 E = 7.32 }
2330    
2331    
2332     # Benzaldehyde
2333     # ------------
2334    
2335 gblanqu 2.2 # From CH3CHO
2336 gblanqu 2.0 # Grela & Colussi 1986 - Loss of H then loss of CO
2337 gblanqu 2.2 T31 : A1CHO-C7H6O -> A1--C6H5 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 }
2338 gblanqu 2.0
2339     # From CH3CHO
2340 gblanqu 2.2 T32 : A1CHO-C7H6O + H -> A1--C6H5 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
2341     T33 : A1CHO-C7H6O + O -> A1--C6H5 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
2342     T34 : A1CHO-C7H6O + OH -> A1--C6H5 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
2343     T35 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
2344 gblanqu 2.0
2345    
2346     # Cresol
2347     # All isomers lumped into meta
2348     # ----------------------------
2349    
2350     # From A1OH/A1O
2351     T36f: HOA1CH3-C7H8O -> OA1CH3-C7H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
2352 gblanqu 2.3 T37f: HOA1CH3-C7H8O + H -> OA1CH3-C7H7O + H2 { A = 5.48E+06 n = 2.15 E = 46.44 }
2353 gblanqu 2.0 T38f: HOA1CH3-C7H8O + O -> OA1CH3-C7H7O + OH { A = 1.30E+05 n = 2.50 E = 20.92 }
2354 gblanqu 2.3 T39f: HOA1CH3-C7H8O + OH -> OA1CH3-C7H7O + H2O { A = 5.71E+03 n = 2.62 E = -2.85 }
2355     T40f: HOA1CH3-C7H8O + CH3-> OA1CH3-C7H7O + CH4 { A = 2.31E+13 n = -0.48 E = 61.07 }
2356 gblanqu 2.0
2357     T41 : OA1CH3-C7H7O -> C5H4CH2 + CO + H { A = 2.90E+10 n = .00 E = 152.40 }
2358    
2359    
2360     # Methyl-phenyl
2361     # All isomers lumped into meta
2362     # ----------------------------
2363    
2364     # From A1 (x0.65)
2365     # From symmetry should be x5/6
2366     # Seta, Nakajima & Miyoshi 2006 - Rate for OH - Same as A1 x0.65
2367     T42f: A1CH3-C7H8 -> A1CH3*-C7H7 + H { A = 8.39E+60 n =-12.48 E = 619.59 }
2368     T43f: A1CH3-C7H8 + H -> A1CH3*-C7H7 + H2 { A = 3.91E+08 n = 1.80 E = 68.42 }
2369     T44f: A1CH3-C7H8 + O -> A1CH3*-C7H7 + OH { A = 1.60E+13 n = .00 E = 61.50 }
2370     T45f: A1CH3-C7H8 + OH -> A1CH3*-C7H7 + H2O { A = 1.36E+04 n = 2.69 E = 2.59 }
2371     T46f: A1CH3-C7H8 + CH3 -> A1CH3*-C7H7 + CH4 { A = 1.79E-02 n = 4.46 E = 57.06 }
2372    
2373     # From A1-
2374     T47f: A1CH3*-C7H7 + O -> OA1CH3-C7H7O { A = 1.00E+14 n = .00 E = .00 }
2375     T48f: A1CH3*-C7H7 + OH -> OA1CH3-C7H7O + H { A = 3.00E+13 n = .00 E = .00 }
2376     T49f: A1CH3*-C7H7 + HO2 -> OA1CH3-C7H7O + OH { A = 3.00E+13 n = .00 E = .00 }
2377    
2378     # da Silva, Chen & Bozzelli 2007
2379     # Assumed products for methyloxepinoxy decomposition
2380     T50f: A1CH3*-C7H7 + O2 -> OA1CH3-C7H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
2381     T51 : A1CH3*-C7H7 + O2 -> C5H4CH2 + CO2 + H { A = 2.55E+13 n = -0.44 E = -6.90 }
2382     T52 : A1CH3*-C7H7 + O2 -> P-C3H4 + C2H3 + 2CO { A = 2.55E+13 n = -0.44 E = -6.90 }
2383    
2384    
2385    
2386     #===============================================================================#
2387     # #
2388     # Styrene Chemistry #
2389     # Adapted from C2H4 chemistry #
2390     # Additional rates from Kislov & Mebel 2005 #
2391     # #
2392     #===============================================================================#
2393    
2394    
2395     # Styrene
2396     # -------
2397    
2398     # Greda et al. 1992
2399     ST01 : A1C2H3-C8H8 -> A1-C6H6 + H2C2 { A = 2.40E+14 n = .00 E = 326.90 }
2400    
2401     # Wang & Frenklach 1997 - estimated HPL
2402     ST02f: A1--C6H5 + C2H3 -> A1C2H3-C8H8 { A = 6.00E+12 n = .00 E = .00 }
2403    
2404     # Tokmakov & Lin 2004
2405     ST03f: A1--C6H5 + C2H4 -> A1C2H3-C8H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
2406     ST04f: A1C2H3-C8H8 + H -> A1-C6H6 + C2H3 { A = 5.62E+24 n = -3.00 E = 82.97 }
2407    
2408     # From A1CH3
2409     ST05f: A1C2H3-C8H8 + OH -> A1OH-C6H6O + C2H3 { A = 7.83E+02 n = 2.88 E = 13.48 }
2410    
2411     # From C2H4 (x0.5)
2412     ST06f: A1C2H3-C8H8 -> A1C2H2-C8H7 + H { A = 3.01E+14 n = 0.34 E = 465.49 }
2413     ST07f: A1C2H3-C8H8 + H -> A1C2H2-C8H7 + H2 { A = 6.35E+04 n = 2.75 E = 48.74 }
2414     ST08f: A1C2H3-C8H8 + OH -> A1C2H2-C8H7 + H2O { A = 1.12E+04 n = 2.75 E = 9.27 }
2415    
2416     # From A1 (x1/3)
2417     ST09f: A1C2H3-C8H8 -> A1C2H3*-C8H7 + H { A = 4.30E+60 n =-12.48 E = 619.59 }
2418     ST10f: A1C2H3-C8H8 + H -> A1C2H3*-C8H7 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
2419     ST11f: A1C2H3-C8H8 + OH -> A1C2H3*-C8H7 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
2420    
2421     # From C2H4 (x0.5)
2422     # Half for each carbon atoms
2423     ST12f: A1C2H3-C8H8 + O -> A1CH2-C7H7 + HCO { A = 1.95E+08 n = 1.36 E = 3.71 }
2424     ST13f: A1C2H3-C8H8 + O -> A1CHO-C7H6O + T-CH2 { A = 3.58E+04 n = 2.47 E = 3.89 }
2425    
2426    
2427     # Styryl radical
2428     # --------------
2429    
2430     # Tolkmakov & Lin 2003
2431     ST16f: A1--C6H5 + C2H2 -> A1C2H-C8H6 + H { A = 2.66E+32 n = -5.30 E = 99.52 }
2432     ST17f: A1--C6H5 + C2H2 -> A1C2H2-C8H7 { A = 4.80E+44 n = -9.90 E = 73.75 }
2433    
2434     # Kislov & Mebel 2005 - HPL
2435     ST18f: A1C2H2-C8H7 -> A1C2H3*-C8H7 { A = 5.90E+10 n = 0.55 E = 115.34 }
2436    
2437     # From N-C4H5
2438     ST19f: A1C2H2-C8H7 -> A1C2H-C8H6 + H { A = 1.81E+54 n =-12.69 E = 215.02 }
2439     ST20f: A1C2H2-C8H7 + H -> A1C2H-C8H6 + H2 { A = 1.50E+13 n = .00 E = .00 }
2440     ST21f: A1C2H2-C8H7 + OH -> A1C2H-C8H6 + H2O { A = 2.50E+12 n = .00 E = .00 }
2441     ST22f: A1C2H2-C8H7 + O2 -> A1C2H-C8H6 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 }
2442    
2443     # From C2H3 + O
2444     ST23f: A1C2H2-C8H7 + O -> A1CH2-C7H7 + CO { A = 1.03E+13 n = 0.21 E = -1.79 }
2445    
2446     # From C2H3 + O2
2447 gblanqu 2.2 ST24 : A1C2H2-C8H7 + O2 -> A1CH2-C7H7 + CO + O { A = 3.80E+11 n = 0.19 E = 0.20 }
2448     ST25f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + HCO { A = 4.05E+17 n = -1.86 E = 4.88 }
2449     ST26 : A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + CO + H { A = 2.22E+16 n = -1.35 E = 3.28 }
2450 gblanqu 2.0
2451    
2452     # Ethynylbenzene
2453     # --------------
2454    
2455     # Goulay & Leone 2006
2456     # Woon, Park & Jin-Young 2009
2457 gblanqu 2.2 ST27f: A1-C6H6 + C2H -> A1C2H-C8H6 + H { A = 2.00E+14 n = .00 E = .00 }
2458 gblanqu 2.0
2459     # From A1 (x1/3)
2460 gblanqu 2.2 ST28f: A1C2H-C8H6 -> A1C2H*-C8H5 + H { A = 4.30E+60 n =-12.48 E = 619.59 }
2461     ST29f: A1C2H-C8H6 + H -> A1C2H*-C8H5 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
2462     ST30f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
2463 gblanqu 2.0
2464     # From C2H2
2465 gblanqu 2.2 ST31f: A1C2H-C8H6 + O -> A1--C6H5 + HCCO { A = 3.70E+09 n = 1.28 E = 10.34 }
2466 gblanqu 2.0
2467 gblanqu 2.2 ST32f: A1C2H-C8H6 + OH -> A1--C6H5 + CH2CO { A = 2.10E+01 n = 3.22 E = -1.76 }
2468     ST33f: A1C2H-C8H6 + OH -> A1CH2-C7H7 + CO { A = 6.40E+08 n = 0.73 E = 10.79 }
2469 gblanqu 2.0
2470    
2471    
2472     #==========================================================================#
2473     # #
2474     # Ethyl-Benzene chemistry #
2475     # #
2476     # Adapted from C3H8 and Toluene/Benzene chemistry #
2477     # #
2478     #==========================================================================#
2479    
2480    
2481     # Ethylbenzene
2482     # ------------
2483    
2484     # Estimated from C3H7+H - HPL
2485     EB01f: A1C2H4-C8H9 + H -> A1C2H5-C8H10 { A = 3.61E+13 n = .00 E = .00 }
2486    
2487     # Estimated from C2H5+CH3 - HPL
2488     EB02f: A1CH2-C7H7 + CH3 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 }
2489     EB03f: A1--C6H5 + C2H5 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 }
2490    
2491     # From A1CH3
2492     EB04f: A1C2H5-C8H10 + H -> A1-C6H6 + C2H5 { A = 2.31E+06 n = 2.17 E = 17.42 }
2493     EB05f: A1C2H5-C8H10 + OH -> A1OH-C6H6O + C2H5 { A = 7.83E+02 n = 2.88 E = 13.48 }
2494    
2495     # From C3H8 (x0.5)
2496     EB06f: A1C2H5-C8H10 + H -> A1C2H4-C8H9 + H2 { A = 4.68E+07 n = 1.97 E = 34.31 }
2497     EB07f: A1C2H5-C8H10 + O -> A1C2H4-C8H9 + OH { A = 9.95E+04 n = 2.68 E = 15.55 }
2498     EB08f: A1C2H5-C8H10 + OH -> A1C2H4-C8H9 + H2O { A = 2.67E+03 n = 2.94 E = -1.75 }
2499     EB09f: A1C2H5-C8H10 + CH3 -> A1C2H4-C8H9 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
2500     EB10f: A1C2H5-C8H10 + HO2 -> A1C2H4-C8H9 + H2O2 { A = 2.38E+04 n = 2.55 E = 69.00 }
2501    
2502    
2503     # N-Ethylbenzene radical
2504     # ----------------------
2505    
2506     # Tokmakov & Lin 2004
2507     # HPL for both decompositions
2508     EB11f: A1C2H4-C8H9 -> A1--C6H5 + C2H4 { A = 1.72E+11 n = 0.78 E = 161.94 }
2509     EB12f: A1C2H4-C8H9 -> A1C2H3-C8H8 + H { A = 3.79E+06 n = 1.99 E = 134.33 }
2510    
2511 gblanqu 2.2 # From N-C3H7
2512     EB13f: A1C2H4-C8H9 + O -> A1CH2-C7H7 + CH2O { A = 9.60E+13 n = .00 E = .00 }
2513    
2514     # From N-C3H7
2515     EB14f: A1C2H4-C8H9 + H -> A1C2H3-C8H8 + H2 { A = 1.80E+12 n = .00 E = .00 }
2516     EB15f: A1C2H4-C8H9 + OH -> A1C2H3-C8H8 + H2O { A = 2.41E+13 n = .00 E = .00 }
2517 gblanqu 2.0 EB16f: A1C2H4-C8H9 + CH3 -> A1C2H3-C8H8 + CH4 { A = 3.31E+12 n = .00 E = -3.22 }
2518    
2519 gblanqu 2.2 # Altarawneh, Dlugogorski, Kennedy, Mackie 2013
2520     EB17f: A1C2H4-C8H9 + O2 -> A1C2H3-C8H8 + HO2 { A = 3.08E+13 n = .00 E = 75.66 }
2521 gblanqu 2.0
2522     # From NC7
2523 gblanqu 2.2 EB18 : A1C2H4-C8H9 + HO2 -> A1CH2-C7H7 + CH2O + OH{ A = 7.00E+12 n = .00 E = -4.18 }
2524 gblanqu 2.0
2525    
2526     #=========================================================================#
2527     # #
2528     # Xylene Oxidation Chemistry #
2529     # Adapted from Toluene Chemistry #
2530     # #
2531     #=========================================================================#
2532    
2533    
2534     # Xylene
2535     # ------
2536    
2537     # From A1CH3 (x2)
2538     XY01f: A1CH3CH3-C8H10 -> A1CH3CH2-C8H9 + H { A = 2.12E+13 n = 0.68 E = 373.24 }
2539     XY02f: A1CH3CH3-C8H10 -> A1CH3*-C7H7 + CH3 { A = 8.70E+22 n = -1.73 E = 436.01 }
2540    
2541     # From A1CH3+R (x2)
2542     XY03f: A1CH3CH3-C8H10 + H -> A1CH3CH2-C8H9 + H2 { A = 1.29E+01 n = 3.98 E = 14.16 }
2543     XY04f: A1CH3CH3-C8H10 + O -> A1CH3CH2-C8H9 + OH { A = 1.90E+05 n = 2.68 E = 15.55 }
2544     XY05f: A1CH3CH3-C8H10 + OH -> A1CH3CH2-C8H9 + H2O { A = 3.54E+05 n = 2.39 E = -2.52 }
2545     XY06f: A1CH3CH3-C8H10 + O2 -> A1CH3CH2-C8H9 + HO2 { A = 4.36E+07 n = 2.50 E = 192.65 }
2546     XY07f: A1CH3CH3-C8H10 + HO2 -> A1CH3CH2-C8H9 + H2O2 { A = 1.87E+05 n = 2.50 E = 61.44 }
2547     XY08f: A1CH3CH3-C8H10 + CH3 -> A1CH3CH2-C8H9 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 }
2548    
2549     # From A1CH3+X (x2)
2550     XY09f: A1CH3CH3-C8H10 + H -> A1CH3-C7H8 + CH3 { A = 4.62E+06 n = 2.17 E = 17.42 }
2551     XY10f: A1CH3CH3-C8H10 + OH -> HOA1CH3-C7H8O + CH3 { A = 1.57E+03 n = 2.88 E = 13.48 }
2552    
2553     # !!!! CAREFUL !!!!
2554     # Path from Bounaceur et al. 2005
2555     # Rate from A1+O (x2/3)
2556     XY11 : A1CH3CH3-C8H10 + O -> A1CH3-C7H8 + CO + 2H { A = 1.82E+08 n = 1.55 E = 12.93 }
2557    
2558    
2559     # Xylyl radical
2560     # -------------
2561    
2562     # Path from Bournaceur et al. 2005
2563     # Rate from A1CH2
2564     XY12 : A1CH3CH2-C8H9 -> A1-C6H6 + H + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
2565    
2566     XY13f: A1CH3CH2-C8H9 + H -> A1CH3*-C7H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
2567    
2568     # From A1CH2+O
2569     XY14f: A1CH3CH2-C8H9 + O -> A1CH3CHO-C8H8O + H { A = 2.75E+13 n = 0.07 E = 3.06 }
2570     XY15f: A1CH3CH2-C8H9 + O -> A1CH3-C7H8 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
2571    
2572     # From A1CH2+O2
2573     # Addition from Murakami et al. 2009
2574     # Peroxy isomerization from Canneaux et al. 2008
2575     XY16f: A1CH3CH2-C8H9 + O2 -> A1CH3CHO-C8H8O + OH { A = 1.38E+02 n = 2.42 E = 31.13 }
2576    
2577     # From A1CH2+HO2
2578     # Assumed unique decomposition into A1CHO+H
2579     XY19 : A1CH3CH2-C8H9 + HO2 -> A1CH3CHO-C8H8O + H + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
2580    
2581     # From A-C3H5 + C3H3
2582     XY20 : A1CH3CH2-C8H9 + C3H3 -> A2CH3-C11H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2583    
2584    
2585     # Tolualdehyde
2586     # ------------
2587    
2588 gblanqu 2.2 # From A1CH3 & CH3CHO decomposition
2589 gblanqu 2.0 XY21f: A1CH3CHO-C8H8O -> A1CHOCH2-C8H7O + H { A = 1.56E+13 n = 0.68 E = 373.24 }
2590     XY22 : A1CH3CHO-C8H8O -> A1--C6H5 + CO + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 }
2591 gblanqu 2.2 XY23 : A1CH3CHO-C8H8O -> A1CH3*-C7H7 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 }
2592 gblanqu 2.0
2593     # From A1CH3+R
2594     XY24f: A1CH3CHO-C8H8O + H -> A1CHOCH2-C8H7O + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
2595     XY25f: A1CH3CHO-C8H8O + O -> A1CHOCH2-C8H7O + OH { A = 9.50E+04 n = 2.68 E = 15.55 }
2596     XY26f: A1CH3CHO-C8H8O + OH -> A1CHOCH2-C8H7O + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
2597     XY27f: A1CH3CHO-C8H8O + CH3 -> A1CHOCH2-C8H7O + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 }
2598    
2599 gblanqu 2.2 # From CH3CHO+R
2600     XY28 : A1CH3CHO-C8H8O + H -> A1CH3*-C7H7 + CO + H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
2601     XY29 : A1CH3CHO-C8H8O + O -> A1CH3*-C7H7 + CO + OH { A = 1.95E+13 n = .00 E = 14.81 }
2602     XY30 : A1CH3CHO-C8H8O + OH -> A1CH3*-C7H7 + CO + H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
2603     XY31 : A1CH3CHO-C8H8O + CH3 -> A1CH3*-C7H7 + CO + CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
2604 gblanqu 2.0
2605    
2606     # Tolualdehyde radical
2607     # --------------------
2608    
2609     # From A1CH2+O
2610     XY32f: A1CHOCH2-C8H7O + O -> A1CHOCHO-C8H6O2 + H { A = 2.75E+13 n = 0.07 E = 3.06 }
2611     XY33f: A1CHOCH2-C8H7O + O -> A1CHO-C7H6O + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
2612    
2613     # From A1CH2+HO2
2614     # Assumed unique decomposition into A1CHO+H
2615     XY33 : A1CHOCH2-C8H7O + HO2 -> A1CHOCHO-C8H6O2 + H + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
2616    
2617    
2618     # Phthalaldehyde
2619     # --------------
2620    
2621 gblanqu 2.2 # From CH3CHO decomposition (x2)
2622     XY34 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H { A = 5.44E+22 n = -1.74 E = 361.33 }
2623 gblanqu 2.0
2624 gblanqu 2.2 # From CH3CHO+R (x2)
2625     XY35 : A1CHOCHO-C8H6O2 + H -> A1CHO-C7H6O + CO + H { A = 2.62E+05 n = 2.58 E = 5.10 }
2626     XY36 : A1CHOCHO-C8H6O2 + O -> A1CHO-C7H6O + CO + O { A = 3.90E+13 n = .00 E = 14.81 }
2627     XY37 : A1CHOCHO-C8H6O2 + OH -> A1CHO-C7H6O + CO + OH { A = 1.94E+06 n = 2.11 E = -7.06 }
2628     XY38 : A1CHOCHO-C8H6O2 + CH3 -> A1CHO-C7H6O + CO + CH3 { A = 3.10E+00 n = 3.70 E = 19.10 }
2629 gblanqu 2.0
2630    
2631    
2632     #==========================================================================#
2633     # #
2634     # Indene chemistry #
2635     # Adapted from Cyclopentadiene #
2636     # #
2637     #==========================================================================#
2638    
2639    
2640     # Indene
2641     # ------
2642    
2643     # Kislov & Mebel 2007
2644     # Rate estimated
2645     I00f: A1--C6H5 + C3H3 -> C9H8 { A = 1.00E+13 n = .00 E = .00 }
2646    
2647     # Kislov & Mebel 2007
2648     I01f: A1CH2-C7H7 + C2H2 -> C9H8 + H { A = 3.16E+04 n = 2.48 E = 46.28 }
2649    
2650     I02f: C9H8 -> C9H7 + H { A = 3.24E+49 n =-10.01 E = 423.40 }
2651     I03f: C9H8 + H -> C9H7 + H2 { A = 8.59E+07 n = 1.85 E = 13.97 }
2652    
2653     I05f: C9H8 + O -> C9H7 + OH { A = 4.77E+04 n = 2.71 E = 4.63 }
2654     I06f: C9H8 + OH -> C9H7 + H2O { A = 3.08E+06 n = 2.00 E = .00 }
2655     I07f: C9H8 + O2 -> C9H7 + HO2 { A = 1.00E+14 n = .00 E = 155.44 }
2656     I08f: C9H8 + HO2 -> C9H7 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 }
2657     I09f: C9H8 + CH3 -> C9H7 + CH4 { A = 1.80E-01 n = 4.00 E = .00 }
2658    
2659     # From C2H4 + O
2660     #I10 : C9H8 + O -> O-C6H4 + C2H3 + CO + H { A = 1.02E+08 n = 1.66 E = 2.75 }
2661    
2662    
2663     # Indenyl radical
2664     # 2/5 of the rate for C5H5
2665     # ------------------------
2666    
2667     I12 : C9H7 + C5H5 -> A3-C14H10 + 2H { A = 2.56E+29 n = -4.03 E = 147.30 }
2668     I13 : C9H7 + CH3 -> A2-C10H8 + 2H { A = 1.96E+31 n = -4.85 E = 103.65 }
2669    
2670     # TEST - GB
2671     #I14 : C9H7 -> C5H5 + C4H2 { A = 1.00E+10 n= .00 E = 250.00 }
2672    
2673     I15 : C9H7 + O -> A1C2H2-C8H7 + CO { A = 5.08E+13 n = 0.26 E = 16.50 }
2674     I16 : C9H7 + OH -> A1C2H3-C8H8 + CO { A = 3.41E+13 n = 0.25 E = 18.20 }
2675     I17 : C9H7 + OH -> C9H6O + 2H { A = 4.44E+04 n = 1.90 E = 138.60 }
2676     I18 : C9H7 + O2 -> C9H6O + OH { A = 3.64E+15 n = -2.21 E = 10.20 }
2677     I19 : C9H7 + O2 -> C9H6O + O + H { A = 1.75E+03 n = 2.40 E = 211.50 }
2678     I20 : C9H7 + HO2 -> C9H6O + OH + H { A = 2.74E+13 n = 0.25 E = 21.30 }
2679    
2680     # From A-C3H5 + C3H3
2681     I21 : C9H7 + C3H3 -> A2R5-C12H8 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2682    
2683    
2684     # Indenone
2685     # --------
2686    
2687     I22 : C9H6O -> O-C6H4 + C2H2 + CO { A = 6.20E+41 n = -7.87 E = 413.00 }
2688    
2689     I23 : C9H6O + H -> A1C2H2-C8H7 + CO { A = 1.37E+09 n = 1.46 E = 5.67 }
2690     I24 : C9H6O + O -> O-C6H4 + CH2CO + CO { A = 1.02E+08 n = 1.66 E = 2.75 }
2691    
2692    
2693    
2694     #==========================================================================#
2695     # #
2696     # Napthalene Oxidation Chemistry #
2697     # Adapted from Benzene #
2698     # #
2699     #==========================================================================#
2700    
2701     # Naphthalene
2702     # 5/3 of the rate for A1
2703     # ----------------------
2704    
2705     NP01f: A2-C10H8 -> A2--C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
2706     NP02f: A2-C10H8 + H -> A2--C10H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
2707     NP03f: A2-C10H8 + OH -> A2--C10H7 + H2O { A = 3.90E+04 n = 2.68 E = 3.07 }
2708    
2709     NP04f: A2-C10H8 -> A2*-C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
2710     NP05f: A2-C10H8 + H -> A2*-C10H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
2711     NP06f: A2-C10H8 + OH -> A2*-C10H7 + H2O { A = 3.90E+04 n = 2.68 E = 3.07 }
2712    
2713     NP07f: A2-C10H8 + O -> A2O-C10H7O + H { A = 3.32E+07 n = 1.80 E = 16.63 }
2714     NP08f: A2-C10H8 + O -> A2OH-C10H8O { A = 2.55E+10 n = 0.92 E = 13.79 }
2715     NP09f: A2-C10H8 + O -> C9H8 + CO { A = 2.55E+17 n = -0.89 E = 64.89 }
2716    
2717     NP10f: A2-C10H8 + OH -> A2OH-C10H8O + H { A = 2.20E+02 n = 3.25 E = 23.39 }
2718    
2719    
2720     # Naphthyl radical
2721     # Full rate for A1-
2722     # -----------------
2723    
2724     # Park, Nguyen, Xu, Lin 2009
2725     NP11f: A2--C10H7 -> A2*-C10H7 { A = 1.51E+07 n = .00 E = 184.85 }
2726    
2727     NP12f: A2--C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
2728     NP13f: A2*-C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 }
2729    
2730     NP14 : A2--C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 }
2731     NP15 : A2*-C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 }
2732    
2733     NP16f: A2--C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 }
2734     NP17f: A2*-C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 }
2735    
2736     NP18f: A2--C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 }
2737     NP19f: A2*-C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 }
2738    
2739    
2740     # Naphthol
2741     # Full rate for A1OH
2742     # ------------------
2743    
2744     NP20f: A2OH-C10H8O -> C9H8 + CO { A = 8.62E+15 n = -0.61 E = 310.11 }
2745     NP21f: A2OH-C10H8O -> A2O-C10H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 }
2746    
2747     NP22f: A2OH-C10H8O + H -> A2O-C10H7O + H2 { A = 6.83E+01 n = 3.40 E = 30.26 }
2748     NP23f: A2OH-C10H8O + OH -> A2O-C10H7O + H2O { A = 1.73E+01 n = 3.40 E = -4.78 }
2749     NP24f: A2OH-C10H8O + CH3 -> A2O-C10H7O + CH4 { A = 3.70E-04 n = 4.70 E = 20.20 }
2750    
2751    
2752     # Naphthoxy radical
2753     # Full rate for A1O
2754     # -----------------
2755    
2756     NP25f: A2O-C10H7O -> C9H7 + CO { A = 2.90E+10 n = .00 E = 152.40 }
2757     NP26 : A2O-C10H7O + O -> C9H6O + CO + H { A = 1.68E+14 n = .00 E = .00 }
2758     NP27 : A2O-C10H7O + O2 -> C9H6O + CO + OH { A = 6.51E+07 n = 1.30 E = 73.92 }
2759    
2760    
2761    
2762     #=========================================================================#
2763     # #
2764     # alpha-MethylNaphthalene chemistry #
2765     # Adapted from Toluene chemistry #
2766     # #
2767     #=========================================================================#
2768    
2769    
2770     # MethylNaphthalene
2771     # -----------------
2772    
2773     MN01f: A2CH3-C11H10 + H -> A2-C10H8 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 }
2774     MN02f: A2CH3-C11H10 + OH -> A2OH-C10H8O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 }
2775    
2776     # Collision Limit at 298K
2777     MN03f: A2CH3-C11H10 -> A2CH2-C11H9 + H { A = 1.25E+18 n = -0.60 E = 396.59 }
2778     MN04f: A2CH3-C11H10 -> A2--C10H7 + CH3 { A = 3.20E+34 n = -5.02 E = 478.03 }
2779    
2780     MN05f: A2CH2-C11H9 + H -> A2--C10H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 }
2781     MN06f: A2CH2-C11H9 -> C9H7 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 }
2782    
2783     MN07f: A2CH3-C11H10 + H -> A2CH2-C11H9 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 }
2784     MN08f: A2CH3-C11H10 + O -> A2CH2-C11H9 + OH { A = 1.18E+00 n = 4.09 E = 10.65 }
2785     MN09f: A2CH3-C11H10 + OH -> A2CH2-C11H9 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 }
2786     MN10f: A2CH3-C11H10 + O2 -> A2CH2-C11H9 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 }
2787     MN11f: A2CH3-C11H10 + CH3 -> A2CH2-C11H9 + CH4 { A = 1.73E+01 n = 3.44 E = 43.47 }
2788     MN12f: A2CH3-C11H10 + HO2 -> A2CH2-C11H9 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 }
2789    
2790     MN13 : A2CH3-C11H10 + O -> A2-C10H8 + CO + 2 H { A = 1.10E+13 n = .00 E = 18.96 }
2791     MN14 : A2CH3-C11H10 + O -> C9H7 + CH3 + CO { A = 1.47E+13 n = .00 E = 18.96 }
2792    
2793    
2794     # Methylene-Naphthyl
2795     # ------------------
2796    
2797     MN15f: A2CH2-C11H9 + O -> A2-C10H8 + HCO { A = 6.98E+12 n = 0.33 E = 2.87 }
2798     MN16f: A2CH2-C11H9 + O -> A2CHO-C11H8O + H { A = 2.75E+13 n = 0.07 E = 3.06 }
2799     MN17f: A2CH2-C11H9 + O2 -> A2CHO-C11H8O + OH { A = 3.76E+15 n = -1.55 E = 47.37 }
2800     MN18f: A2CH2-C11H9 + HO2 -> A2CH2O-C11H9O + OH { A = 1.19E+09 n = 1.03 E = -9.41 }
2801    
2802     MN19 : A2CH2-C11H9 + C3H3 -> A3-C14H10 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2803    
2804    
2805     # Methoxy-Naphthyl
2806     # ----------------
2807    
2808 gblanqu 2.3 MN20f: A2CH2O-C11H9O -> A2CHO-C11H8O + H { A = 5.26E+28 n = -5.08 E = 93.09 }
2809 gblanqu 2.0 MN21f: A2CH2O-C11H9O -> A2--C10H7 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 }
2810    
2811     MN22f: A2CH2O-C11H9O + H -> A2CHO-C11H8O + H2 { A = 1.33E+13 n = .00 E = .00 }
2812     MN23f: A2CH2O-C11H9O + O -> A2CHO-C11H8O + OH { A = 6.67E+12 n = .00 E = .00 }
2813     MN24f: A2CH2O-C11H9O + OH -> A2CHO-C11H8O + H2O { A = 3.33E+12 n = .00 E = .00 }
2814     MN25f: A2CH2O-C11H9O + O2 -> A2CHO-C11H8O + HO2 { A = 4.11E+10 n = .00 E = 7.32 }
2815    
2816    
2817     # Naphthaldehyde
2818     # --------------
2819    
2820 gblanqu 2.2 MN26 : A2CHO-C11H8O -> A2--C10H7 + CO + H { A = 2.72E+22 n = -1.74 E = 361.33 }
2821 gblanqu 2.0
2822 gblanqu 2.2 MN27 : A2CHO-C11H8O + H -> A2--C10H7 + CO +H2 { A = 1.31E+05 n = 2.58 E = 5.10 }
2823     MN28 : A2CHO-C11H8O + O -> A2--C10H7 + CO +OH { A = 1.95E+13 n = .00 E = 14.81 }
2824     MN29 : A2CHO-C11H8O + OH -> A2--C10H7 + CO +H2O { A = 9.70E+05 n = 2.11 E = -7.06 }
2825     MN30 : A2CHO-C11H8O + CH3-> A2--C10H7 + CO +CH4 { A = 1.55E+00 n = 3.70 E = 19.10 }
2826 gblanqu 2.0
2827    
2828    
2829     #==========================================================================#
2830     # #
2831     # PAH chemistry #
2832     # HACA Based Mechanism #
2833     # #
2834     #==========================================================================#
2835    
2836     # Fulvene
2837     # -------
2838    
2839     # Jasper & Hansen 2013 - 1atm
2840     P01f: C5H4CH2 + H -> A1-C6H6 + H { A = 1.14E+32 n = -4.88 E = 79.05 }
2841    
2842     # Senosiain & Miller 2007 (JPCA)
2843     P02f: N-C4H5 + C2H2 -> C5H4CH2 + H { A = 4.62E+15 n = -0.89 E = 38.25 }
2844     P03f: I-C4H5 + C2H2 -> C5H4CH2 + H { A = 6.80E+24 n = -3.45 E = 85.09 }
2845    
2846     # Miller & Klippenstein 2003
2847     P04f: C5H4CH2 -> A1-C6H6 { A = 1.45E+45 n = -8.90 E = 405.86 }
2848     P05f: C5H4CH2 -> A1--C6H5 + H { A = 2.24E+68 n =-14.65 E = 596.54 }
2849    
2850    
2851     # Benzene
2852     # -------
2853    
2854     # Wang & Frenklach 1997
2855     P06f: N-C4H3 + C2H2 -> A1--C6H5 { A = 9.60E+70 n =-17.77 E = 130.96 }
2856    
2857     # Senosiain & Miller 2007 (JPCA)
2858     P07f: N-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.38E+16 n = -1.00 E = 37.24 }
2859     P08f: I-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.67E+23 n = -3.30 E = 104.43 }
2860    
2861     # Miller, Klippenstein, Georgievskii, Harding, Allen, Simmonett 2010
2862     P09 : A-C3H5 + C3H3 -> C5H4CH2 + 2H { A = 1.88E+38 n = -7.53 E = 99.91 }
2863    
2864     # Georgievskii, Miller, & Klippenstein 2007
2865     # -> Total rate at 1bar
2866     # Miller & Klippenstein 2003
2867     # -> Branching ratios
2868     # -> 2-ethynyl-1,3-butadiene lumped into Fulvene
2869     # Fitted rates valid for 800K-2000K - P=1bar
2870     P10f: C3H3 + C3H3 -> C5H4CH2 { A = 8.25E+46 n =-10.10 E = 70.96 }
2871     P11f: C3H3 + C3H3 -> A1-C6H6 { A = 1.07E+45 n = -9.57 E = 71.19 }
2872     P12f: C3H3 + C3H3 -> A1--C6H5 + H { A = 5.77E+37 n = -7.00 E = 131.82 }
2873    
2874     # Tokmakov & Lin 2004
2875     P13f: A1--C6H5 + C2H4 -> A1-C6H6 + C2H3 { A = 9.45E-03 n = 4.47 E = 18.71 }
2876    
2877    
2878     # Naphthalene
2879     # -----------
2880    
2881     # From A1 (x1/3)
2882     P14f: A1C2H-C8H6 + C2H -> A2--C10H7 { A = 6.67E+13 n = .00 E = .00 }
2883     P15f: A1C2H3-C8H8 + C2H -> A2-C10H8 + H { A = 6.67E+13 n = .00 E = .00 }
2884    
2885     # Kislov & Mebel 2005
2886     P16f: A1C2H*-C8H5 + C2H2 -> A2--C10H7 { A = 1.34E+04 n = 2.50 E = 5.37 }
2887     P17f: A1C2H2-C8H7 + C2H2 -> A2-C10H8 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
2888     P18f: A1C2H3*-C8H7 + C2H2 -> A2-C10H8 + H { A = 3.02E+03 n = 2.55 E = 13.31 }
2889    
2890     # From A1 (x1/3)
2891     P19f: A1C2H-C8H6 + C2H3 -> A2-C10H8 + H { A = 4.50E+16 n = -1.15 E = 61.01 }
2892    
2893     # From A1-
2894     P20f: A1C2H*-C8H5 + C2H4 -> A2-C10H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
2895    
2896     # Aguilera-Iparraguirre & Klopper 2007
2897     # Total entrance channel rate
2898     P21f: A1--C6H5 + C4H4 -> A2-C10H8 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
2899    
2900    
2901     # From A1 (x2/3)
2902     P22f: A2-C10H8 + C2H -> A2C2HA-C12H8 + H { A = 1.67E+14 n = .00 E = .00 }
2903     P23f: A2-C10H8 + C2H -> A2C2HB-C12H8 + H { A = 1.67E+14 n = .00 E = .00 }
2904    
2905     # Park, Nguyen, Xu, Lin 2009
2906     P24f: A2--C10H7 + C2H2 -> A2R5-C12H8 + H { A = 2.81E+07 n = 1.77 E = 9.37 }
2907     P25f: A2*-C10H7 + C2H2 -> A2C2HB-C12H8 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
2908    
2909     # From A1 (x2/3)
2910     P26f: A2-C10H8 + C2H3 -> A2C2H2A-C12H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 }
2911     P27f: A2-C10H8 + C2H3 -> A2C2H2B-C12H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 }
2912    
2913     # From A1-
2914     P28f: A2--C10H7 + C2H4 -> A2C2H2A-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
2915     P29f: A2*-C10H7 + C2H4 -> A2C2H2B-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
2916    
2917    
2918     # From A1C2H2
2919     P30f: A2C2H2A-C12H9 -> A2C2HA-C12H8 + H { A = 1.81E+54 n =-12.69 E = 215.02 }
2920     P31f: A2C2H2A-C12H9 + H -> A2C2HA-C12H8 + H2 { A = 1.50E+13 n = .00 E = .00 }
2921     P32f: A2C2H2A-C12H9 + OH -> A2C2HA-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
2922    
2923     P33f: A2C2H2B-C12H9 -> A2C2HB-C12H8 + H { A = 1.81E+54 n =-12.69 E = 215.02 }
2924     P34f: A2C2H2B-C12H9 + H -> A2C2HB-C12H8 + H2 { A = 1.50E+13 n = .00 E = .00 }
2925     P35f: A2C2H2B-C12H9 + OH -> A2C2HB-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
2926    
2927     # From A1 (x1/6)
2928     P36f: A2C2HA-C12H8 -> A2C2HA*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
2929     P37f: A2C2HA-C12H8 + H -> A2C2HA*-C12H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
2930     P38f: A2C2HA-C12H8 + OH -> A2C2HA*-C12H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 }
2931    
2932     P39f: A2C2HB-C12H8 -> A2C2HB*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
2933     P40f: A2C2HB-C12H8 + H -> A2C2HB*-C12H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
2934     P41f: A2C2HB-C12H8 + OH -> A2C2HB*-C12H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 }
2935    
2936    
2937     # Acenaphthalene
2938     # --------------
2939    
2940     # Kislov & Mebel 2005
2941     P42f: A2C2H2A-C12H9 -> A2R5-C12H8 + H { A = 2.88E+11 n = 0.23 E = 71.24 }
2942    
2943     # Lifshitz, Tambura & Dubnikova 2007
2944     P43f: A2C2HA-C12H8 + H -> A2R5-C12H8 + H { A = 3.52E+12 n = .00 E = 55.90 }
2945    
2946     # From A1 (x2/3)
2947     P44f: A2R5-C12H8 -> A2R5--C12H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
2948     P45f: A2R5-C12H8 + H -> A2R5--C12H7 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
2949     P46f: A2R5-C12H8 + OH -> A2R5--C12H7 + H2O { A = 1.34E+04 n = 2.68 E = 3.07 }
2950    
2951    
2952     # From A1 (x2/3)
2953     P47f: A2R5-C12H8 + C2H -> A2R5C2H-C14H8 + H { A = 1.67E+14 n = .00 E = .00 }
2954    
2955     # From A2*
2956     P48f: A2R5--C12H7 + C2H2 -> A2R5C2H-C14H8 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
2957    
2958     # From A1 (x2/3)
2959     P49f: A2R5-C12H8 + C2H3 -> A2R5C2H2-C14H9 + H2 { A = 9.01E+16 n = -1.15 E = 61.01 }
2960    
2961     # From A1-
2962     P50f: A2R5--C12H7 + C2H4 -> A2R5C2H2-C14H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 }
2963    
2964    
2965     # From A1C2H2
2966     P51f: A2R5C2H2-C14H9 -> A2R5C2H-C14H8 + H { A = 2.09E+38 n = -7.74 E = 196.19 }
2967     P52f: A2R5C2H2-C14H9 + H -> A2R5C2H-C14H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 }
2968     P53f: A2R5C2H2-C14H9 + OH-> A2R5C2H-C14H8 + H2O { A = 2.50E+12 n = .00 E = .00 }
2969    
2970     # From A1 (x1/6)
2971     P54f: A2R5C2H-C14H8 -> A2R5C2H*-C14H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
2972     P55f: A2R5C2H-C14H8 + H -> A2R5C2H*-C14H7 + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
2973     P56f: A2R5C2H-C14H8 + OH-> A2R5C2H*-C14H7 + H2O { A = 3.90E+03 n = 2.68 E = 3.07 }
2974    
2975    
2976     # Biphenyl
2977     # --------
2978    
2979     # Park, Burova,, Rodgers & Lin 1999
2980     # Fitted exp rate
2981     P57f: A1-C6H6 + A1--C6H5 -> P2-C12H10 + H { A = 9.55E+11 n = .00 E = 9.07 }
2982    
2983     # Tranter, Klippenstein, Harding, Giri, Yang, Keifer 2010
2984     P58f: A1--C6H5 + A1--C6H5 -> P2-C12H10 { A = 7.34E+20 n = -2.34 E = 17.26 }
2985     P59f: A1--C6H5 + A1--C6H5 -> P2--C12H9 + H { A = 2.44E+13 n = 0.89 E = 180.66 }
2986    
2987     # From A1 (x2/3)
2988     P60f: P2-C12H10 -> P2--C12H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
2989     P61f: P2-C12H10 + H -> P2--C12H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
2990     P62f: P2-C12H10 + OH -> P2--C12H9 + H2O { A = 1.34E+04 n = 2.68 E = 3.07 }
2991    
2992    
2993     # Phenanthrene
2994     # ------------
2995    
2996     # From A1C2H3*
2997     P63f: P2--C12H9 + C2H2 -> A3-C14H10 + H { A = 3.02E+03 n = 2.55 E = 13.31 }
2998    
2999     # From P2 (x1/3)
3000     P64f: A1C2H-C8H6 + A1--C6H5 -> A3-C14H10 + H { A = 3.18E+11 n = .00 E = 9.07 }
3001     # From P2 & P2-
3002     P65f: A1C2H*-C8H5 + A1-C6H6 -> A3-C14H10 + H { A = 9.55E+11 n = .00 E = 9.07 }
3003     P66f: A1C2H*-C8H5 + A1--C6H5 -> A3-C14H10 { A = 1.39E+13 n = .00 E = 0.47 }
3004    
3005    
3006     # From A1 (x1/6)
3007     P67f: A2C2HA-C12H8 + C2H -> A3--C14H9 { A = 3.33E+13 n = .00 E = .00 }
3008     P68f: A2C2HB-C12H8 + C2H -> A3--C14H9 { A = 3.33E+13 n = .00 E = .00 }
3009    
3010     # From A1C2H*
3011     P69f: A2C2HA*-C12H7 + C2H2 -> A3*-C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
3012     P70f: A2C2HB*-C12H7 + C2H2 -> A3*-C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
3013    
3014     # From A1C2H2
3015     P71f: A2C2H2A-C12H9 + C2H2 -> A3-C14H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
3016     P72f: A2C2H2B-C12H9 + C2H2 -> A3-C14H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
3017    
3018     # From A1 (x1/6)
3019     P73f: A2C2HA-C12H8 + C2H3 -> A3-C14H10 + H { A = 2.25E+16 n = -1.15 E = 61.01 }
3020     P74f: A2C2HB-C12H8 + C2H3 -> A3-C14H10 + H { A = 2.25E+16 n = -1.15 E = 61.01 }
3021    
3022     # From A1-
3023     P75f: A2C2HA*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
3024     P76f: A2C2HB*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 }
3025    
3026     # From A1-
3027     P77f: A2--C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
3028     P78f: A2*-C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
3029    
3030    
3031     # From A1 (x1/3)
3032     P79f: A3-C14H10 -> A3*-C14H9 + H { A = 4.30E+60 n =-12.48 E = 619.55 }
3033     P80f: A3-C14H10 + H -> A3*-C14H9 + H2 { A = 2.00E+08 n = 1.80 E = 68.42 }
3034     P81f: A3-C14H10 + OH -> A3*-C14H9 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
3035    
3036     # From A1 (x2/3)
3037     P82f: A3-C14H10 -> A3--C14H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 }
3038     P83f: A3-C14H10 + H -> A3--C14H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 }
3039     P84f: A3-C14H10 + OH -> A3--C14H9 + H2O { A = 1.56E+04 n = 2.68 E = 3.07 }
3040    
3041     # Frenklach 2005
3042     P85f: A3*-C14H9 -> A2R5--C12H7 + C2H2 { A = 1.30E+11 n = 1.08 E = 294.55 }
3043    
3044    
3045     # Acephenanthrylene
3046     # -----------------
3047    
3048     # From A1C2H*
3049     P86f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9 { A = 1.34E+04 n = 2.50 E = 5.37 }
3050    
3051     # From A1C2H2
3052     P87f: A2R5C2H2-C14H9 + C2H2 -> A3R5-C16H10 + H { A = 2.62E+06 n = 2.00 E = 19.16 }
3053    
3054     # From A2-
3055     P88f: A3--C14H9 + C2H2 -> A3R5-C16H10 + H { A = 2.81E+07 n = 1.77 E = 9.37 }
3056    
3057     # From A1-
3058     P89f: A2R5--C12H7 + C4H4 -> A3R5-C16H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 }
3059    
3060    
3061     # From A1 (x1/3)
3062     P90f: A3R5-C16H10 -> A3R5--C16H9 + H { A = 2.15E+60 n =-12.48 E = 619.55 }
3063     P91f: A3R5-C16H10 + H -> A3R5--C16H9 + H2 { A = 2.01E+08 n = 1.80 E = 68.42 }
3064     P92f: A3R5-C16H10 + OH -> A3R5--C16H9 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 }
3065    
3066    
3067     # Pyrene
3068     # ------
3069    
3070     # From A2*
3071     P93f: A3*-C14H9 + C2H2 -> A4-C16H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
3072    
3073     # From A1 (x4/3)
3074     P94f: A4-C16H10 -> A4--C16H9 + H { A = 1.72E+60 n =-12.48 E = 619.55 }
3075     P95f: A4-C16H10 + H -> A4--C16H9 + H2 { A = 8.03E+08 n = 1.80 E = 68.42 }
3076     P96f: A4-C16H10 + OH -> A4--C16H9 + H2O { A = 3.12E+04 n = 2.68 E = 3.07 }
3077    
3078    
3079     # Cyclopenta[cd]pyrene
3080     # --------------------
3081    
3082     # From A2-/A2*
3083     P97f: A4--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 2.81E+07 n = 1.77 E = 9.37 }
3084     P98f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 5.38E+07 n = 1.65 E = 10.71 }
3085    
3086    
3087     # Fluoranthene
3088     # ------------
3089    
3090     # From A1+A1- (x2/3 and x1)
3091     P99 : A2-C10H8 + A1--C6H5 -> FLTN-C16H10 + H2+H { A = 6.37E+11 n = .00 E = 9.07 }
3092     P100: A2--C10H7 + A1-C6H6 -> FLTN-C16H10 + H2+H { A = 9.55E+11 n = .00 E = 9.07 }
3093    
3094     # From A1-+A1-
3095     P101: A2--C10H7 + A1--C6H5 -> FLTN-C16H10 + 2H { A = 1.39E+13 n = .00 E = 0.47 }
3096    
3097    
3098    
3099     #==========================================================================#
3100     # #
3101     # Higher PAH Oxidation Chemistry #
3102     # Adapted from Benzene #
3103     # #
3104     #==========================================================================#
3105    
3106     # From A1-+O2
3107     OX01 : A3*-C14H9 + O2 -> A2C2H2B-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3108     OX02 : A3--C14H9 + O2 -> A2C2H2A-C12H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3109     OX03 : A4--C16H9 + O2 -> A3*-C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3110     OX04 : A2R5--C12H7 + O2 -> A2--C10H7 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3111     OX05 : A3R5--C16H9 + O2 -> A3*-C14H9 + 2CO { A = 8.57E+20 n = -2.27 E = 30.08 }
3112    
3113     # From A1+OH
3114     # Rescaled by number of active sites
3115     OX06 : A3-C14H10 + OH -> A2C2HA-C12H8 +CH3+CO { A = 1.10E+02 n = 3.25 E = 23.39 }
3116     OX07 : A3-C14H10 + OH -> A2C2HB-C12H8 +CH3+CO { A = 1.10E+02 n = 3.25 E = 23.39 }
3117     OX08 : A4-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
3118     OX09 : A2R5-C12H8 + OH -> A2-C10H8 + HCCO { A = 1.76E+02 n = 3.25 E = 23.39 }
3119     OX10 : A3R5-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
3120     OX11 : A4R5-C18H10 + OH -> A4-C16H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
3121     OX12 : FLTN-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 }
3122    
3123    
3124    
3125     #================================================================#
3126     # #
3127     # Soot Formation #
3128     # #
3129     #================================================================#
3130    
3131     ###### H-Abstraction ######
3132    
3133     # Tokmakov & Lin 1999/2002
3134     # Rates indep of pressure
3135     # 1/6 of forward and full backward
3136     SOOT1f: Soot-CH + OH -> Soot-C + H2O { A = 6.72E+01 n = 3.33 E = 6.09 }
3137     SOOT1b: Soot-C + H2O -> Soot-CH + OH { A = 6.44E-01 n = 3.79 E = 27.96 }
3138    
3139     # Mebel & Lin 1997
3140     # Rates indep of pressure
3141     # 1/6 of forward and full backward
3142     SOOT2f: Soot-CH + H -> Soot-C + H2 { A = 1.00E+08 n = 1.80 E = 68.42 }
3143     SOOT2b: Soot-C + H2 -> Soot-CH + H { A = 8.68E+04 n = 2.36 E = 25.46 }
3144    
3145     # Harding, Georgievskii & Klippenstein 2005
3146     # High Pressure Limit
3147     # 1/6 of forward and full backward
3148     SOOT3f: Soot-CH -> Soot-C + H { A = 1.13E+16 n = -0.06 E = 476.05 }
3149     SOOT3b: Soot-C + H -> Soot-CH { A = 4.17E+13 n = 0.15 E = .00 }
3150    
3151    
3152     ###### C2H2-Addition ######
3153    
3154     # Tokmakov & Lin 2004
3155     # High pressure rates for A1- + C2H2 <=> A1C2H2 (x2)
3156     SOOT4: Soot-C + C2H2 -> Soot-CH noCheck { A = 2.52E+09 n = 1.10 E = 17.13 }
3157    
3158    
3159     ###### Oxidation ######
3160    
3161     # Assume first reaction step is the limiting step:
3162     # Attack by O2 or OH
3163    
3164     # Kazakov, Wang & Frenklach 1995
3165     SOOT5: Soot-C + O2 -> Soot-C + 2CO noCheck { A = 2.20E+12 n = .00 E = 31.38 }
3166    
3167     # Sarofim 1981
3168     # Directly Coded in FlameMaster
3169     # From collision efficiency - 0.13
3170     SOOT6 : Soot-CH + OH -> Soot-C + CO noCheck { A = 0.00E+00 n = .00 E = .00 }
3171    
3172    
3173     # **** Third Body *****
3174    
3175     Let M0 = 1.0 [OTHER].
3176    
3177     Let M1 = 0.0 [H2] + 0.0 [H2O] + 0.63 [AR] + 0.00 [CO2] + 1.0 [OTHER].
3178     Let M2 = 2.5 [H2] + 12.0 [H2O] + 0.75 [AR] + 1.0 [OTHER].
3179     Let M3 = 2.5 [H2] + 12.0 [H2O] + 0.00 [AR] + 1.0 [OTHER].
3180     Let M4 = 1.5 [H2] + 11.7 [H2O] + 0.52 [AR] + 1.09 [CO] + 2.18 [CO2] + 0.89 [O2] + 1.0 [OTHER].
3181     Let M5 = 3.0 [H2] + 0.0 [H2O] + 2.00 [N2] + 1.50 [O2] + 1.0 [OTHER].
3182     Let M6 = 2.5 [H2] + 9.0 [H2O] + 1.50 [N2] + 1.0 [OTHER].
3183    
3184     Let M7 = 2.0 [H2] + 12.0 [H2O] + 0.70 [AR] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER].
3185     Let M8 = 2.0 [H2] + 0.0 [H2O] + 1.75 [CO] + 3.60 [CO2] + 1.0 [OTHER].
3186    
3187     Let M9 = 2.0 [H2] + 6.0 [H2O] + 0.70 [AR] + 1.50 [CO] + 2.00 [CO2] + 2 [CH4] + 3 [C2H6] + 1.0 [OTHER].
3188 gblanqu 2.2
3189     Let M10= 2.5 [H2] + 16.3 [H2O] + 0.88 [AR] + 1.0 [OTHER].
3190 gblanqu 2.3
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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