1 |
! ** Transport properties taken from **
|
2 |
!
|
3 |
! " An optimized kinetic model of H2/CO combustion"
|
4 |
! Davis, Joshi, Wang, and Egolfopoulos
|
5 |
! Proc. Comb. Inst. 30 (2005) 1283-1292
|
6 |
!
|
7 |
|
8 |
AR 0 136.500 3.330 0.000 0.000 0.000
|
9 |
N2 1 97.530 3.621 0.000 1.760 4.000
|
10 |
HE 0 10.200 2.576 0.000 0.000 0.000
|
11 |
H 0 145.000 2.050 0.000 0.000 0.000
|
12 |
H2 1 38.000 2.920 0.000 0.790 280.000
|
13 |
H2O 2 572.400 2.605 1.844 0.000 4.000
|
14 |
H2O2 2 107.400 3.458 0.000 0.000 3.800
|
15 |
HO2 2 107.400 3.458 0.000 0.000 1.000
|
16 |
O 0 80.000 2.750 0.000 0.000 0.000
|
17 |
O2 1 107.400 3.458 0.000 1.600 3.800
|
18 |
OH 1 80.000 2.750 0.000 0.000 0.000
|
19 |
S-OH 1 80.000 2.750 0.000 0.000 0.000
|
20 |
|
21 |
CO 1 98.100 3.650 0.000 1.950 1.800
|
22 |
CO2 1 244.000 3.763 0.000 2.650 2.100
|
23 |
HCO 2 498.000 3.590 0.000 0.000 0.000
|
24 |
|
25 |
C 0 71.400 3.298 0.000 0.000 0.000
|
26 |
CH 1 80.000 2.750 0.000 0.000 0.000
|
27 |
S-CH 1 80.000 2.750 0.000 0.000 0.000
|
28 |
T-CH2 1 144.000 3.800 0.000 0.000 0.000
|
29 |
S-CH2 1 144.000 3.800 0.000 0.000 0.000
|
30 |
CH3 1 144.000 3.800 0.000 0.000 0.000
|
31 |
CH4 2 141.400 3.746 0.000 2.600 13.000
|
32 |
CH2O 2 498.000 3.590 0.000 0.000 2.000
|
33 |
CH2OH 2 417.000 3.690 1.700 0.000 2.000
|
34 |
CH3O 2 417.000 3.690 1.700 0.000 2.000
|
35 |
CH3OH 2 481.800 3.626 0.000 0.000 1.000
|
36 |
|
37 |
C2 1 97.530 3.621 0.000 1.760 4.000
|
38 |
C2O 1 232.400 3.828 0.000 0.000 1.000
|
39 |
C2H 1 209.000 4.100 0.000 0.000 2.500
|
40 |
C2H2 1 209.000 4.100 0.000 0.000 2.500
|
41 |
H2C2 2 209.000 4.100 0.000 0.000 2.500
|
42 |
C2H3 2 209.000 4.100 0.000 0.000 1.000
|
43 |
C2H4 2 280.800 3.971 0.000 0.000 1.500
|
44 |
C2H5 2 252.300 4.302 0.000 0.000 1.500
|
45 |
C2H6 2 252.300 4.302 0.000 0.000 1.500
|
46 |
HCCO 2 150.000 2.500 0.000 0.000 1.000
|
47 |
CH2CO 2 436.000 3.970 0.000 0.000 2.000
|
48 |
CH2CHO 2 436.000 3.970 0.000 0.000 2.000
|
49 |
CH3CHO 2 436.000 3.970 0.000 0.000 2.000
|
50 |
|
51 |
C3H2 2 209.000 4.100 0.000 0.000 1.000
|
52 |
C3H2O 2 252.000 4.760 0.000 0.000 1.000
|
53 |
C3H3 2 252.000 4.760 0.000 0.000 1.000
|
54 |
A-C3H4 2 252.000 4.760 0.000 0.000 1.000
|
55 |
P-C3H4 2 252.000 4.760 0.000 0.000 1.000
|
56 |
A-C3H5 2 266.800 4.982 0.000 0.000 1.000
|
57 |
S-C3H5 2 266.800 4.982 0.000 0.000 1.000
|
58 |
T-C3H5 2 266.800 4.982 0.000 0.000 1.000
|
59 |
C3H6 2 266.800 4.982 0.000 0.000 1.000
|
60 |
N-C3H7 2 266.800 4.982 0.000 0.000 1.000
|
61 |
I-C3H7 2 266.800 4.982 0.000 0.000 1.000
|
62 |
C3H8 2 266.800 4.982 0.000 0.000 1.000
|
63 |
|
64 |
C4H 1 357.000 5.180 0.000 0.000 1.000
|
65 |
C4H2 1 357.000 5.180 0.000 0.000 1.000
|
66 |
C4H2O 2 357.000 5.180 0.000 0.000 1.000
|
67 |
I-C4H3 2 357.000 5.180 0.000 0.000 1.000
|
68 |
N-C4H3 2 357.000 5.180 0.000 0.000 1.000
|
69 |
C4H4 2 357.000 5.180 0.000 0.000 1.000
|
70 |
I-C4H5 2 357.000 5.180 0.000 0.000 1.000
|
71 |
N-C4H5 2 357.000 5.180 0.000 0.000 1.000
|
72 |
C4H6 2 357.000 5.180 0.000 0.000 1.000
|
73 |
|
74 |
|
75 |
! Robinson & Lindstedt - CNF (2011)
|
76 |
|
77 |
C5H6 2 357.0 5.18 0.00 0.00 1.000
|
78 |
C5H5 2 357.0 5.18 0.00 0.00 1.000
|
79 |
C5H5O 2 357.0 5.18 0.00 0.00 1.000
|
80 |
C5H4O 2 357.0 5.18 0.00 0.00 1.000
|
81 |
|
82 |
|
83 |
! Nguyen, Peeters & Vereecken - JPCA (2007)
|
84 |
|
85 |
A1O 2 410.0 5.92 0.00 0.00 0.000
|
86 |
A1OH 2 410.0 5.92 0.00 0.00 0.000
|
87 |
|
88 |
|
89 |
! The Lennard-Jones parameters of polycyclic aromatic hydrocarbons were estimated
|
90 |
! based on the critical temperature and pressure. See H. Wang and M. Frenklach,
|
91 |
! "Transport Properties of Polycyclic Aromatic Hydrocarbons for Flame Modeling."
|
92 |
|
93 |
! Same as Benzene
|
94 |
O-C6H4 2 464.8 5.29 0.00 10.32 1.000
|
95 |
A1- 2 464.8 5.29 0.00 10.32 1.000
|
96 |
A1 2 464.8 5.29 0.00 10.32 1.000
|
97 |
C5H4CH2 2 464.8 5.29 0.00 10.32 1.000
|
98 |
C-C6H6O 2 464.8 5.29 0.00 10.32 1.000
|
99 |
OC6H4O 2 464.8 5.29 0.00 10.32 1.000
|
100 |
A1O2 2 464.8 5.29 0.00 10.32 1.000
|
101 |
|
102 |
! Same as toluene
|
103 |
A1CH3 2 495.3 5.68 0.43 12.30 1.000
|
104 |
A1CH2 2 495.3 5.68 0.43 12.30 1.000
|
105 |
A1CH3* 2 495.3 5.68 0.43 12.30 1.000
|
106 |
A1CHO 2 495.3 5.68 0.43 12.30 1.000
|
107 |
A1CO 2 495.3 5.68 0.43 12.30 1.000
|
108 |
A1CH2O 2 495.3 5.68 0.43 12.30 1.000
|
109 |
A1CH2OH 2 495.3 5.68 0.43 12.30 1.000
|
110 |
HOA1CH3 2 495.3 5.68 0.43 12.30 1.000
|
111 |
OA1CH3 2 495.3 5.68 0.43 12.30 1.000
|
112 |
|
113 |
C6H2 1 495.3 5.68 0.43 12.30 1.000
|
114 |
C8H2 1 495.3 5.68 0.43 12.30 1.000
|
115 |
|
116 |
! Phenyl-acetylene
|
117 |
A1C2H 2 535.6 5.72 0.77 12.00 1.000
|
118 |
A1C2H* 2 535.6 5.72 0.77 12.00 1.000
|
119 |
A1C2H- 2 535.6 5.72 0.77 12.00 1.000
|
120 |
|
121 |
! Styrene
|
122 |
A1C2H5 2 546.2 6.00 0.13 15.00 1.000
|
123 |
A1C2H4 2 546.2 6.00 0.13 15.00 1.000
|
124 |
A1C2H3 2 546.2 6.00 0.13 15.00 1.000
|
125 |
A1C2H3* 2 546.2 6.00 0.13 15.00 1.000
|
126 |
A1C2H2 2 546.2 6.00 0.13 15.00 1.000
|
127 |
C8H9O2 2 546.2 6.00 0.13 15.00 1.000
|
128 |
C8H8OOH 2 546.2 6.00 0.13 15.00 1.000
|
129 |
OC8H7OOH 2 546.2 6.00 0.13 15.00 1.000
|
130 |
|
131 |
A1CH3CH3 2 546.2 6.00 0.13 15.00 1.000
|
132 |
A1CH3CH2 2 546.2 6.00 0.13 15.00 1.000
|
133 |
A1CH3CHO 2 546.2 6.00 0.13 15.00 1.000
|
134 |
A1CHOCH2 2 546.2 6.00 0.13 15.00 1.000
|
135 |
A1CHOCHO 2 546.2 6.00 0.13 15.00 1.000
|
136 |
|
137 |
! Napthalene
|
138 |
A2 2 630.4 6.18 0.00 16.50 1.000
|
139 |
C9H8 2 630.4 6.18 0.00 16.50 1.000
|
140 |
C9H7 2 630.4 6.18 0.00 16.50 1.000
|
141 |
C9H6O 2 630.4 6.18 0.00 16.50 1.000
|
142 |
A2O 2 630.4 6.18 0.00 16.50 1.000
|
143 |
A2OH 2 630.4 6.18 0.00 16.50 1.000
|
144 |
A2- 2 630.4 6.18 0.00 16.50 1.000
|
145 |
A2* 2 630.4 6.18 0.00 16.50 1.000
|
146 |
|
147 |
! Acenaphthylene
|
148 |
A2CH2 2 693.1 6.47 0.00 18.00 1.000
|
149 |
A2CH3 2 693.1 6.47 0.00 18.00 1.000
|
150 |
A2CH2O 2 693.1 6.47 0.00 18.00 1.000
|
151 |
A2CHO 2 693.1 6.47 0.00 18.00 1.000
|
152 |
A2R5 2 693.1 6.47 0.00 18.00 1.000
|
153 |
A2R5- 2 693.1 6.47 0.00 18.00 1.000
|
154 |
A2C2HA 2 693.1 6.47 0.00 18.00 1.000
|
155 |
A2C2HB 2 693.1 6.47 0.00 18.00 1.000
|
156 |
A2C2HA* 2 693.1 6.47 0.00 18.00 1.000
|
157 |
A2C2HB* 2 693.1 6.47 0.00 18.00 1.000
|
158 |
A2C2H2A 2 693.1 6.47 0.00 18.00 1.000
|
159 |
A2C2H2B 2 693.1 6.47 0.00 18.00 1.000
|
160 |
A2R5C2H* 2 772.8 6.94 0.00 18.00 1.000
|
161 |
A2R5C2H 2 772.8 6.94 0.00 18.00 1.000
|
162 |
|
163 |
! Phenanthrene
|
164 |
A3 2 772.0 6.96 0.00 38.80 1.000
|
165 |
A3- 2 772.0 6.96 0.00 38.80 1.000
|
166 |
A3* 2 772.0 6.96 0.00 38.80 1.000
|
167 |
A2R5C2H2 2 772.0 6.96 0.00 38.80 1.000
|
168 |
|
169 |
! Acephenanthrylene
|
170 |
A3R5 2 837.5 7.28 0.00 0.00 0.000
|
171 |
A3R5- 2 837.5 7.28 0.00 0.00 0.000
|
172 |
|
173 |
! Pyrene
|
174 |
A4 2 834.9 7.24 0.00 45.00 1.000
|
175 |
A4- 2 834.9 7.24 0.00 45.00 1.000
|
176 |
A4R5 2 834.9 7.24 0.00 45.00 1.000
|
177 |
FLTN 2 834.9 7.24 0.00 45.00 1.000
|
178 |
|
179 |
! Biphenyl
|
180 |
P2 2 676.5 6.31 0.00 20.00 1.000
|
181 |
P2- 2 676.5 6.31 0.00 20.00 1.000
|
182 |
B2 2 676.5 6.31 0.00 20.00 1.000
|
183 |
|
184 |
|
185 |
! Lawrence Livermore Heptane Mechanism
|
186 |
|
187 |
CH3O2 2 481.800 3.626 0.000 0.000 1.000
|
188 |
C2H5O 2 470.600 4.410 0.000 0.000 1.500
|
189 |
C2H3CHO 2 428.800 4.958 2.900 0.000 1.000
|
190 |
C3H5O 2 411.000 4.820 0.000 0.000 1.000
|
191 |
C4H7 2 355.000 4.650 0.000 0.000 1.000
|
192 |
C4H8 2 345.700 5.088 0.300 0.000 1.000
|
193 |
N-C4H9 2 352.000 5.240 0.000 0.000 1.000
|
194 |
C5H9 2 396.800 5.458 0.000 0.000 1.000
|
195 |
C5H10 2 386.200 5.489 0.400 0.000 1.000
|
196 |
N-C5H11 2 440.735 5.041 0.000 0.000 0.000
|
197 |
C7H13 2 457.800 6.173 0.300 0.000 1.000
|
198 |
C7H14 2 457.800 6.173 0.300 0.000 1.000
|
199 |
C7H15 2 459.600 6.253 0.000 0.000 1.000
|
200 |
N-C7H15 2 459.600 6.253 0.000 0.000 1.000
|
201 |
N-C7H16 2 459.600 6.253 0.000 0.000 1.000
|
202 |
C7H15O 2 561.000 6.317 1.700 0.000 1.000
|
203 |
|
204 |
C7H15O2 2 561.000 6.317 1.700 0.000 1.000
|
205 |
C7H14OOH 2 600.600 7.229 1.800 0.000 1.000
|
206 |
C7H15O4 2 600.600 7.229 0.000 0.000 1.000
|
207 |
OC7H13OOH 2 581.300 6.506 2.000 0.000 1.000
|
208 |
C7H14O 2 511.500 6.297 0.000 0.000 1.000
|
209 |
|
210 |
N-C6H14 2 427.400 5.946 0.000 0.000 1.000
|
211 |
N-C6H13 2 422.500 5.870 0.000 0.000 1.000
|
212 |
C6H13 2 422.500 5.870 0.000 0.000 1.000
|
213 |
C6H13O 2 541.500 5.674 1.800 0.000 1.000
|
214 |
C6H12 2 430.100 5.833 0.000 0.000 1.000
|
215 |
C6H11 2 482.473 5.307 0.000 0.000 1.000
|
216 |
|
217 |
C6H9 2 430.100 5.833 0.000 0.000 1.000
|
218 |
C6H10 2 430.100 5.833 0.000 0.000 1.000
|
219 |
|
220 |
|
221 |
|
222 |
! Estimated from FlameMaster
|
223 |
|
224 |
I-C8H18 2 579.380 5.974 0.000 0.000 1.000
|
225 |
C-C8H17 2 576.427 5.956 0.000 0.000 1.000
|
226 |
Y-C7H15 2 533.860 5.700 0.000 0.000 1.000
|
227 |
Y-C7H14 2 530.725 5.681 0.000 0.000 1.000
|
228 |
X-C7H13 2 727.578 5.661 0.000 0.000 1.000
|
229 |
T-C4H9 2 387.584 4.743 0.000 0.000 1.000
|
230 |
T-C4H8 2 383/626 4.715 0.500 0.000 1.000
|
231 |
T-C4H7 2 379.638 4.687 0.000 0.000 1.000
|
232 |
I-C3H5CHO 2 436.632 5.078 0.000 0.000 1.000
|
233 |
CH3COCH3 2 342.262 4.416 0.000 0.000 1.000
|
234 |
D-C8H17O 2 622.445 6.225 2.000 0.000 1.000
|
235 |
T-C4H9O 2 447.290 5.150 0.000 0.000 1.000
|
236 |
T-C4H7O 2 440.239 5.103 0.000 0.000 1.000
|
237 |
|
238 |
N-C12H26 2 731.341 6.724 0.000 0.000 1.000
|
239 |
C12H25 2 728.828 6.711 0.000 0.000 1.000
|
240 |
C12H25O 2 768.011 6.914 0.000 0.000 1.000
|
241 |
C12H24 2 726.309 6.698 0.000 0.000 1.000
|
242 |
C12H23 2 723.783 6.685 0.000 0.000 1.000
|
243 |
N-C10H21 2 656.145 6.322 0.000 0.000 1.000
|
244 |
C10H20 2 653.426 6.307 0.000 0.000 1.000
|
245 |
C10H19 2 650.698 6.292 0.000 0.000 1.000
|
246 |
N-C9H19 2 617.533 6.107 0.000 0.000 1.000
|
247 |
C9H18 2 614.691 6.091 0.000 0.000 1.000
|
248 |
C9H17 2 611.840 6.075 0.000 0.000 1.000
|
249 |
N-C8H17 2 577.086 5.876 0.000 0.000 1.000
|
250 |
C8H16 2 574.101 5.859 0.000 0.000 1.000
|
251 |
C8H15 2 571.105 5.842 0.000 0.000 1.000
|
252 |
|
253 |
C12H25O2 2 805.796 7.106 0.000 0.000 1.000
|
254 |
C12H24OOH 2 805.796 7.106 0.000 0.000 1.000
|
255 |
C12H24O 2 765.585 6.902 0.000 0.000 1.000
|
256 |
C12H25O4 2 877.768 7.460 0.000 0.000 1.000
|
257 |
C12H24O3 2 840.071 7.276 0.000 0.000 1.000
|
258 |
C8H17O2 2 666.710 6.379 0.000 0.000 1.000
|
259 |
C8H16OOH 2 666.710 6.379 0.000 0.000 1.000
|
260 |
C8H16O 2 620.244 6.123 0.000 0.000 1.000
|
261 |
C8H17O4 2 748.337 6.813 0.000 0.000 1.000
|
262 |
C8H16O3 2 705.804 6.590 0.000 0.000 1.000
|
263 |
|
264 |
|
265 |
! 1-15: Species Name
|
266 |
! 16-80: Molecular parameters
|
267 |
! molecule index: 0 = atom, 1= linear mol. 2 = nonlinear mol.
|
268 |
! L-J potential well depth, e/kb (K)
|
269 |
! L-J collision diameter, s,
|
270 |
! Dipole moment, f, Debye
|
271 |
! Polarizability, `,
|
272 |
! Rotational relaxation number, Zrot at 298K
|
273 |
! Comments
|
274 |
END
|
275 |
|
276 |
H HE -9.66994265100 2.10026266000 -0.07705964500 0.00546112600 ! Middha et al, Proc. Comb. Inst., Vol. 29
|
277 |
0.93003284006 0.08015000695 -0.00947327267 0.00063458775
|
278 |
0.87637862374 0.10238278295 -0.01480299828 0.00098803605
|
279 |
1.06001553391 -0.05992751365 0.01026504945 -0.00073450868
|
280 |
H H2 -11.74984983000 3.15068443400 -0.25747189600 0.01589155500 ! Middha et al, Proc. Comb. Inst., Vol. 29
|
281 |
0.68564849197 0.15339038119 -0.01367350360 0.00032210353
|
282 |
0.67794933764 0.13747070299 -0.01105868963 0.00016576525
|
283 |
0.65119387990 0.08215979427 -0.00438944167 -0.00027358319
|
284 |
H2 HE -12.75127347000 3.42444798700 -0.28472577300 0.01593170100 ! Middha et al, Proc. Comb. Inst., Vol. 29
|
285 |
0.59534394712 0.20780905298 -0.02484767627 0.00100127755
|
286 |
0.67714740207 0.13579177260 -0.01142533631 0.00018885880
|
287 |
0.65191818266 0.08365135783 -0.00445010155 -0.00025986744
|
288 |
H AR -9.05107284400 1.61614185700 -0.00287779500 0.00130541500 ! AIChE 2002
|
289 |
0.68819287418 0.15342306998 -0.01769949486 0.00088795976
|
290 |
0.69683113086 0.17157988788 -0.02435683182 0.00136547873
|
291 |
0.67026727852 0.11433417790 -0.01504070012 0.00051875848
|
292 |
N H2 -11.06296595000 2.35003553100 -0.10371499000 0.00580309100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
|
293 |
1.31576376016 -0.13458345098 0.02492533153 -0.00119098283
|
294 |
6.99070003974 -2.59649971924 0.37720200602 -0.01788555212
|
295 |
1.28549476326 -0.20526851249 0.03796449261 -0.00230740895
|
296 |
N N2 -14.50976666000 3.27038987700 -0.22411274000 0.01070436600 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
|
297 |
1.28549476326 -0.20526851249 0.03796449261 -0.00230740895
|
298 |
1.31470940230 -0.12581573177 0.02093874922 -0.00091239288
|
299 |
1.18530004024 -0.00109904512 -0.00679031552 0.00082436382
|
300 |
H O2 -11.04103178000 2.40427694900 -0.10279690200 0.00532644300 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
|
301 |
1.29254489763 -0.18498887975 0.04271031056 -0.00260823132
|
302 |
1.99269990199 -0.27220069165 0.02059506743 0.00016444098
|
303 |
1.27566027457 -0.22786150854 0.04449949355 -0.00274619496
|
304 |
O O2 -14.60250025000 3.29049804400 -0.22351565500 0.01068641100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
|
305 |
1.29827044958 -0.17304622424 0.03635310801 -0.00206726443
|
306 |
9.96160341198 -3.95288550918 0.58275322682 -0.02828930035
|
307 |
1.26594984746 -0.24767207966 0.04946972829 -0.00300929402
|
308 |
H N2 -13.27028844000 3.51865269300 -0.29664901800 0.01643138100 ! Stallcop et al, J. Chem. Phys., 97, 3431 (1992)
|
309 |
1.33864596568 -0.08545398502 0.00922905086 0.00004406488
|
310 |
-2.20299987672 1.59160087079 -0.25339378410 0.01364477086
|
311 |
1.27615648812 -0.22593374251 0.04641828877 -0.00310151225
|
312 |
H2 N2 -10.99943193000 2.20257995900 -0.08115516500 0.00440608700 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709
|
313 |
1.31648435027 -0.13202102692 0.02416204045 -0.00120258929
|
314 |
1.94229781522 -0.41910587564 0.06711915359 -0.00336850295
|
315 |
1.29072759648 -0.19301215992 0.03398993578 -0.00196835629
|
316 |
N2 N2 -16.51750614000 4.05271572500 -0.34593622800 0.01671006600 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709
|
317 |
1.35301607939 -0.05405097875 -0.00113356164 0.00059799157
|
318 |
3.61489786826 -1.08630677454 0.15481851859 -0.00723438967
|
319 |
1.25620046061 -0.26881554497 0.05577645068 -0.00340833729
|
320 |
H2 H2 -9.96095484000 2.05602189500 -0.06497689600 0.00413678100 ! Stallcop et al, J. Thermophys. Heat Tra., 12, 514 (1998)
|
321 |
1.32208755845 -0.12074925804 0.02204710917 -0.00105955055
|
322 |
3.63140155962 -1.13979323643 0.16942078618 -0.00812678015
|
323 |
1.29811062932 -0.17814060954 0.02956707397 -0.00170200851
|
324 |
ENDDIFF
|