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Revision 2.2 - (show annotations) (download)
Wed Mar 25 01:35:45 2015 UTC (9 years ago) by gblanqu
Branch: MAIN
CVS Tags: HEAD
Changes since 2.1: +7 -4 lines
-thermo data removed for C6H10/C6H9
-thermo data added for low T of NC6
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 S-C4H5 2 357.000 5.180 0.000 0.000 1.000
75 S-C4H6 2 357.000 5.180 0.000 0.000 1.000
76 D-C4H6 2 357.000 5.180 0.000 0.000 1.000
77
78
79 ! Robinson & Lindstedt - CNF (2011)
80
81 C5H6 2 357.0 5.18 0.00 0.00 1.000
82 C5H5 2 357.0 5.18 0.00 0.00 1.000
83 C5H5O 2 357.0 5.18 0.00 0.00 1.000
84 C5H4O 2 357.0 5.18 0.00 0.00 1.000
85
86
87 ! Nguyen, Peeters & Vereecken - JPCA (2007)
88
89 A1O 2 410.0 5.92 0.00 0.00 0.000
90 A1OH 2 410.0 5.92 0.00 0.00 0.000
91
92
93 ! The Lennard-Jones parameters of polycyclic aromatic hydrocarbons were estimated
94 ! based on the critical temperature and pressure. See H. Wang and M. Frenklach,
95 ! "Transport Properties of Polycyclic Aromatic Hydrocarbons for Flame Modeling."
96
97 ! Same as Benzene
98 O-C6H4 2 464.8 5.29 0.00 10.32 1.000
99 A1- 2 464.8 5.29 0.00 10.32 1.000
100 A1 2 464.8 5.29 0.00 10.32 1.000
101 C5H4CH2 2 464.8 5.29 0.00 10.32 1.000
102 C-C6H6O 2 464.8 5.29 0.00 10.32 1.000
103 OC6H4O 2 464.8 5.29 0.00 10.32 1.000
104 A1O2 2 464.8 5.29 0.00 10.32 1.000
105
106 ! Same as toluene
107 A1CH3 2 495.3 5.68 0.43 12.30 1.000
108 A1CH2 2 495.3 5.68 0.43 12.30 1.000
109 A1CH3* 2 495.3 5.68 0.43 12.30 1.000
110 A1CHO 2 495.3 5.68 0.43 12.30 1.000
111 A1CO 2 495.3 5.68 0.43 12.30 1.000
112 A1CH2O 2 495.3 5.68 0.43 12.30 1.000
113 A1CH2OH 2 495.3 5.68 0.43 12.30 1.000
114 HOA1CH3 2 495.3 5.68 0.43 12.30 1.000
115 OA1CH3 2 495.3 5.68 0.43 12.30 1.000
116
117 C6H2 1 495.3 5.68 0.43 12.30 1.000
118 C8H2 1 495.3 5.68 0.43 12.30 1.000
119
120 ! Phenyl-acetylene
121 A1C2H 2 535.6 5.72 0.77 12.00 1.000
122 A1C2H* 2 535.6 5.72 0.77 12.00 1.000
123 A1C2H- 2 535.6 5.72 0.77 12.00 1.000
124
125 ! Styrene
126 A1C2H5 2 546.2 6.00 0.13 15.00 1.000
127 A1C2H4 2 546.2 6.00 0.13 15.00 1.000
128 A1C2H3 2 546.2 6.00 0.13 15.00 1.000
129 A1C2H3* 2 546.2 6.00 0.13 15.00 1.000
130 A1C2H2 2 546.2 6.00 0.13 15.00 1.000
131 C8H9O2 2 546.2 6.00 0.13 15.00 1.000
132 C8H8OOH 2 546.2 6.00 0.13 15.00 1.000
133 OC8H7OOH 2 546.2 6.00 0.13 15.00 1.000
134
135 A1CH3CH3 2 546.2 6.00 0.13 15.00 1.000
136 A1CH3CH2 2 546.2 6.00 0.13 15.00 1.000
137 A1CH3CHO 2 546.2 6.00 0.13 15.00 1.000
138 A1CHOCH2 2 546.2 6.00 0.13 15.00 1.000
139 A1CHOCHO 2 546.2 6.00 0.13 15.00 1.000
140
141 ! Napthalene
142 A2 2 630.4 6.18 0.00 16.50 1.000
143 C9H8 2 630.4 6.18 0.00 16.50 1.000
144 C9H7 2 630.4 6.18 0.00 16.50 1.000
145 C9H6O 2 630.4 6.18 0.00 16.50 1.000
146 A2O 2 630.4 6.18 0.00 16.50 1.000
147 A2OH 2 630.4 6.18 0.00 16.50 1.000
148 A2- 2 630.4 6.18 0.00 16.50 1.000
149 A2* 2 630.4 6.18 0.00 16.50 1.000
150
151 ! Acenaphthylene
152 A2CH2 2 693.1 6.47 0.00 18.00 1.000
153 A2CH3 2 693.1 6.47 0.00 18.00 1.000
154 A2CH2O 2 693.1 6.47 0.00 18.00 1.000
155 A2CHO 2 693.1 6.47 0.00 18.00 1.000
156 A2R5 2 693.1 6.47 0.00 18.00 1.000
157 A2R5- 2 693.1 6.47 0.00 18.00 1.000
158 A2C2HA 2 693.1 6.47 0.00 18.00 1.000
159 A2C2HB 2 693.1 6.47 0.00 18.00 1.000
160 A2C2HA* 2 693.1 6.47 0.00 18.00 1.000
161 A2C2HB* 2 693.1 6.47 0.00 18.00 1.000
162 A2C2H2A 2 693.1 6.47 0.00 18.00 1.000
163 A2C2H2B 2 693.1 6.47 0.00 18.00 1.000
164 A2R5C2H* 2 772.8 6.94 0.00 18.00 1.000
165 A2R5C2H 2 772.8 6.94 0.00 18.00 1.000
166
167 ! Phenanthrene
168 A3 2 772.0 6.96 0.00 38.80 1.000
169 A3- 2 772.0 6.96 0.00 38.80 1.000
170 A3* 2 772.0 6.96 0.00 38.80 1.000
171 A2R5C2H2 2 772.0 6.96 0.00 38.80 1.000
172
173 ! Acephenanthrylene
174 A3R5 2 837.5 7.28 0.00 0.00 0.000
175 A3R5- 2 837.5 7.28 0.00 0.00 0.000
176
177 ! Pyrene
178 A4 2 834.9 7.24 0.00 45.00 1.000
179 A4- 2 834.9 7.24 0.00 45.00 1.000
180 A4R5 2 834.9 7.24 0.00 45.00 1.000
181 FLTN 2 834.9 7.24 0.00 45.00 1.000
182
183 ! Biphenyl
184 P2 2 676.5 6.31 0.00 20.00 1.000
185 P2- 2 676.5 6.31 0.00 20.00 1.000
186 B2 2 676.5 6.31 0.00 20.00 1.000
187
188
189 ! Lawrence Livermore Heptane Mechanism
190
191 CH3O2 2 481.800 3.626 0.000 0.000 1.000
192 C2H5O 2 470.600 4.410 0.000 0.000 1.500
193 C2H3CHO 2 428.800 4.958 2.900 0.000 1.000
194 C3H5O 2 411.000 4.820 0.000 0.000 1.000
195 C4H7 2 355.000 4.650 0.000 0.000 1.000
196 C4H8 2 345.700 5.088 0.300 0.000 1.000
197 N-C4H9 2 352.000 5.240 0.000 0.000 1.000
198 C5H9 2 396.800 5.458 0.000 0.000 1.000
199 C5H10 2 386.200 5.489 0.400 0.000 1.000
200 N-C5H11 2 440.735 5.041 0.000 0.000 0.000
201 C7H13 2 457.800 6.173 0.300 0.000 1.000
202 C7H14 2 457.800 6.173 0.300 0.000 1.000
203 C7H15 2 459.600 6.253 0.000 0.000 1.000
204 N-C7H15 2 459.600 6.253 0.000 0.000 1.000
205 N-C7H16 2 459.600 6.253 0.000 0.000 1.000
206 C7H15O 2 561.000 6.317 1.700 0.000 1.000
207
208 C7H15O2 2 561.000 6.317 1.700 0.000 1.000
209 C7H14OOH 2 600.600 7.229 1.800 0.000 1.000
210 C7H15O4 2 600.600 7.229 0.000 0.000 1.000
211 OC7H13OOH 2 581.300 6.506 2.000 0.000 1.000
212 C7H14O 2 511.500 6.297 0.000 0.000 1.000
213
214 N-C6H14 2 427.400 5.946 0.000 0.000 1.000
215 N-C6H13 2 422.500 5.870 0.000 0.000 1.000
216 C6H13 2 422.500 5.870 0.000 0.000 1.000
217 C6H13O 2 541.500 5.674 1.800 0.000 1.000
218 C6H12 2 430.100 5.833 0.000 0.000 1.000
219 C6H11 2 482.473 5.307 0.000 0.000 1.000
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
259 C8H17O2 2 666.710 6.379 0.000 0.000 1.000
260 C8H16OOH 2 666.710 6.379 0.000 0.000 1.000
261 C8H16O 2 620.244 6.123 0.000 0.000 1.000
262 C8H17O4 2 748.337 6.813 0.000 0.000 1.000
263 C8H16O3 2 705.804 6.590 0.000 0.000 1.000
264
265 C6H13O2 2 588.665 5.943 0.000 0.000 1.000
266 C6H12OOH 2 588.665 5.943 0.000 0.000 1.000
267 C6H12O 2 537.481 5.643 0.000 0.000 1.000
268 C6H13O4 2 677.156 6.436 0.000 0.000 1.000
269 OC6H11OOH 2 631.242 6.184 0.000 0.000 1.000
270
271
272 ! 1-15: Species Name
273 ! 16-80: Molecular parameters
274 ! molecule index: 0 = atom, 1= linear mol. 2 = nonlinear mol.
275 ! L-J potential well depth, e/kb (K)
276 ! L-J collision diameter, s,
277 ! Dipole moment, f, Debye
278 ! Polarizability, `,
279 ! Rotational relaxation number, Zrot at 298K
280 ! Comments
281 END
282
283 H HE -9.66994265100 2.10026266000 -0.07705964500 0.00546112600 ! Middha et al, Proc. Comb. Inst., Vol. 29
284 0.93003284006 0.08015000695 -0.00947327267 0.00063458775
285 0.87637862374 0.10238278295 -0.01480299828 0.00098803605
286 1.06001553391 -0.05992751365 0.01026504945 -0.00073450868
287 H H2 -11.74984983000 3.15068443400 -0.25747189600 0.01589155500 ! Middha et al, Proc. Comb. Inst., Vol. 29
288 0.68564849197 0.15339038119 -0.01367350360 0.00032210353
289 0.67794933764 0.13747070299 -0.01105868963 0.00016576525
290 0.65119387990 0.08215979427 -0.00438944167 -0.00027358319
291 H2 HE -12.75127347000 3.42444798700 -0.28472577300 0.01593170100 ! Middha et al, Proc. Comb. Inst., Vol. 29
292 0.59534394712 0.20780905298 -0.02484767627 0.00100127755
293 0.67714740207 0.13579177260 -0.01142533631 0.00018885880
294 0.65191818266 0.08365135783 -0.00445010155 -0.00025986744
295 H AR -9.05107284400 1.61614185700 -0.00287779500 0.00130541500 ! AIChE 2002
296 0.68819287418 0.15342306998 -0.01769949486 0.00088795976
297 0.69683113086 0.17157988788 -0.02435683182 0.00136547873
298 0.67026727852 0.11433417790 -0.01504070012 0.00051875848
299 N H2 -11.06296595000 2.35003553100 -0.10371499000 0.00580309100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
300 1.31576376016 -0.13458345098 0.02492533153 -0.00119098283
301 6.99070003974 -2.59649971924 0.37720200602 -0.01788555212
302 1.28549476326 -0.20526851249 0.03796449261 -0.00230740895
303 N N2 -14.50976666000 3.27038987700 -0.22411274000 0.01070436600 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
304 1.28549476326 -0.20526851249 0.03796449261 -0.00230740895
305 1.31470940230 -0.12581573177 0.02093874922 -0.00091239288
306 1.18530004024 -0.00109904512 -0.00679031552 0.00082436382
307 H O2 -11.04103178000 2.40427694900 -0.10279690200 0.00532644300 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
308 1.29254489763 -0.18498887975 0.04271031056 -0.00260823132
309 1.99269990199 -0.27220069165 0.02059506743 0.00016444098
310 1.27566027457 -0.22786150854 0.04449949355 -0.00274619496
311 O O2 -14.60250025000 3.29049804400 -0.22351565500 0.01068641100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722
312 1.29827044958 -0.17304622424 0.03635310801 -0.00206726443
313 9.96160341198 -3.95288550918 0.58275322682 -0.02828930035
314 1.26594984746 -0.24767207966 0.04946972829 -0.00300929402
315 H N2 -13.27028844000 3.51865269300 -0.29664901800 0.01643138100 ! Stallcop et al, J. Chem. Phys., 97, 3431 (1992)
316 1.33864596568 -0.08545398502 0.00922905086 0.00004406488
317 -2.20299987672 1.59160087079 -0.25339378410 0.01364477086
318 1.27615648812 -0.22593374251 0.04641828877 -0.00310151225
319 H2 N2 -10.99943193000 2.20257995900 -0.08115516500 0.00440608700 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709
320 1.31648435027 -0.13202102692 0.02416204045 -0.00120258929
321 1.94229781522 -0.41910587564 0.06711915359 -0.00336850295
322 1.29072759648 -0.19301215992 0.03398993578 -0.00196835629
323 N2 N2 -16.51750614000 4.05271572500 -0.34593622800 0.01671006600 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709
324 1.35301607939 -0.05405097875 -0.00113356164 0.00059799157
325 3.61489786826 -1.08630677454 0.15481851859 -0.00723438967
326 1.25620046061 -0.26881554497 0.05577645068 -0.00340833729
327 H2 H2 -9.96095484000 2.05602189500 -0.06497689600 0.00413678100 ! Stallcop et al, J. Thermophys. Heat Tra., 12, 514 (1998)
328 1.32208755845 -0.12074925804 0.02204710917 -0.00105955055
329 3.63140155962 -1.13979323643 0.16942078618 -0.00812678015
330 1.29811062932 -0.17814060954 0.02956707397 -0.00170200851
331 ENDDIFF

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