Droplet Lagrangian Transient One-dimensional Reacting Code Implementation of both liquid and gas phase governing equations.
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  1. """
  2. Reduced gasoline surrogate (toluene/n-heptane/iso-octane/ethanol) chemical kinetic model for compression ignition simulations
  3. S. Mani Sarathy et al.
  4. KAUST, Clean Combustion Research Center, Thuwal, Saudi Arabia
  5. Copyright All Rights Reserved
  6. Reduced gasoline surrogate (toluene/n-heptane/iso-octane) chemical kinetic model for compression ignition simulations
  7. S. Mani Sarathy et al.
  8. KAUST, Clean Combustion Research Center, Thuwal, Saudi Arabia
  9. Copyright All Rights Reserved
  10. """
  11. units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
  12. ideal_gas(name='gas',
  13. elements="C H N O Ar He Ne",
  14. species="""AR HE H2 H
  15. O2 O H2O OH
  16. H2O2 HO2 CO CO2
  17. CH4 CH3 CH2 CH
  18. CH3O2 CH3OH CH3O CH2OH
  19. CH2O HCO C2H5 C2H4
  20. C2H3 C2H2 CH3CO CH2CO
  21. HCCO IC3H7 C3H6 C3H5-A
  22. C4H8-1 NC7H16 NC7H15 NC7H14
  23. NC7H15OO NC7H14OOH OONC7H14OOH NC7KET
  24. NC5H11CO IC8H18 C8H17 C8H16
  25. C8H17O2 C8H16OOH C8H16OOH-O2 IC8KET
  26. C6H5CH3 C6H5CH2 C6H5CHO C6H5
  27. C6H6 C6H5CO C6H5O C5H5
  28. C4H5-N C2H5OH SC2H4OH CH3CHO
  29. C3H4 C3H3 C3H5 C3H8
  30. I-C3H7 N-C3H7 C3H6OOH OC3H5OOH
  31. CH2CHO C2H6 N2""",
  32. reactions='all',
  33. transport='Mix',
  34. initial_state=state(temperature=300.0, pressure=OneAtm))
  35. #-------------------------------------------------------------------------------
  36. # Species data
  37. #-------------------------------------------------------------------------------
  38. species(name='AR',
  39. atoms='Ar:1',
  40. thermo=(NASA([200.00, 1000.00],
  41. [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
  42. 0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
  43. 4.37967491E+00]),
  44. NASA([1000.00, 6000.00],
  45. [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
  46. 0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
  47. 4.37967491E+00])),
  48. transport=gas_transport(geom='atom',
  49. diam=3.33,
  50. well_depth=136.5),
  51. note='G5/97')
  52. species(name='HE',
  53. atoms='He:1',
  54. thermo=(NASA([200.00, 1000.00],
  55. [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
  56. 0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
  57. 9.28723974E-01]),
  58. NASA([1000.00, 6000.00],
  59. [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
  60. 0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
  61. 9.28723974E-01])),
  62. transport=gas_transport(geom='atom',
  63. diam=2.576,
  64. well_depth=10.2),
  65. note='G5/97')
  66. species(name='H2',
  67. atoms='H:2',
  68. thermo=(NASA([200.00, 1000.00],
  69. [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05,
  70. 2.01572094E-08, -7.37611761E-12, -9.17935173E+02,
  71. 6.83010238E-01]),
  72. NASA([1000.00, 6000.00],
  73. [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07,
  74. 1.54100414E-11, -6.88804800E-16, -8.13065581E+02,
  75. -1.02432865E+00])),
  76. transport=gas_transport(geom='linear',
  77. diam=2.92,
  78. well_depth=38.0,
  79. polar=0.79,
  80. rot_relax=280.0),
  81. note='TPIS78')
  82. species(name='H',
  83. atoms='H:1',
  84. thermo=(NASA([200.00, 1000.00],
  85. [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
  86. 0.00000000E+00, 0.00000000E+00, 2.54736600E+04,
  87. -4.46682850E-01]),
  88. NASA([1000.00, 6000.00],
  89. [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
  90. 0.00000000E+00, 0.00000000E+00, 2.54736600E+04,
  91. -4.46682850E-01])),
  92. transport=gas_transport(geom='atom',
  93. diam=2.05,
  94. well_depth=145.0),
  95. note='L6/94')
  96. species(name='O2',
  97. atoms='O:2',
  98. thermo=(NASA([200.00, 1000.00],
  99. [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06,
  100. -9.68129509E-09, 3.24372837E-12, -1.06394356E+03,
  101. 3.65767573E+00]),
  102. NASA([1000.00, 6000.00],
  103. [ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07,
  104. 2.05797935E-11, -1.29913436E-15, -1.21597718E+03,
  105. 3.41536279E+00])),
  106. transport=gas_transport(geom='linear',
  107. diam=3.458,
  108. well_depth=107.4,
  109. polar=1.6,
  110. rot_relax=3.8),
  111. note='RUS89')
  112. species(name='O',
  113. atoms='O:1',
  114. thermo=(NASA([200.00, 1000.00],
  115. [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06,
  116. -6.12806624E-09, 2.11265971E-12, 2.91222592E+04,
  117. 2.05193346E+00]),
  118. NASA([1000.00, 6000.00],
  119. [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09,
  120. 4.95481845E-12, -4.79553694E-16, 2.92260120E+04,
  121. 4.92229457E+00])),
  122. transport=gas_transport(geom='atom',
  123. diam=2.75,
  124. well_depth=80.0),
  125. note='L1/90')
  126. species(name='H2O',
  127. atoms='H:2 O:1',
  128. thermo=(NASA([200.00, 1000.00],
  129. [ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06,
  130. -5.48792690E-09, 1.77196800E-12, -3.02937260E+04,
  131. -8.49009010E-01]),
  132. NASA([1000.00, 6000.00],
  133. [ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07,
  134. 9.44335140E-11, -4.26899910E-15, -2.98858940E+04,
  135. 6.88255000E+00])),
  136. transport=gas_transport(geom='nonlinear',
  137. diam=2.605,
  138. well_depth=572.4,
  139. dipole=1.844,
  140. rot_relax=4.0),
  141. note='L5/89')
  142. species(name='OH',
  143. atoms='H:1 O:1',
  144. thermo=(NASA([200.00, 1000.00],
  145. [ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06,
  146. -3.87916306E-09, 1.36319502E-12, 3.36889836E+03,
  147. -1.03998477E-01]),
  148. NASA([1000.00, 6000.00],
  149. [ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07,
  150. 4.20698729E-11, -2.42289890E-15, 3.69780808E+03,
  151. 5.84494652E+00])),
  152. transport=gas_transport(geom='linear',
  153. diam=2.75,
  154. well_depth=80.0),
  155. note='IU3/03')
  156. species(name='H2O2',
  157. atoms='H:2 O:2',
  158. thermo=(NASA([200.00, 1000.00],
  159. [ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05,
  160. -2.26762944E-08, 9.08950158E-12, -1.77067437E+04,
  161. 3.27373319E+00]),
  162. NASA([1000.00, 6000.00],
  163. [ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06,
  164. 1.98211400E-10, -1.13968792E-14, -1.80071775E+04,
  165. 6.64970694E-01])),
  166. transport=gas_transport(geom='nonlinear',
  167. diam=3.458,
  168. well_depth=107.4,
  169. rot_relax=3.8),
  170. note='T8/03')
  171. species(name='HO2',
  172. atoms='H:1 O:2',
  173. thermo=(NASA([200.00, 1000.00],
  174. [ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05,
  175. -2.42763914E-08, 9.29225225E-12, 2.64018485E+02,
  176. 3.71666220E+00]),
  177. NASA([1000.00, 5000.00],
  178. [ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07,
  179. 1.94657549E-11, 1.76256905E-16, 3.10206839E+01,
  180. 2.95767672E+00])),
  181. transport=gas_transport(geom='nonlinear',
  182. diam=3.458,
  183. well_depth=107.4,
  184. rot_relax=1.0),
  185. note='T1/09')
  186. species(name='CO',
  187. atoms='C:1 O:1',
  188. thermo=(NASA([200.00, 1000.00],
  189. [ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06,
  190. 9.07005860E-10, -9.04424490E-13, -1.43440860E+04,
  191. 3.50840930E+00]),
  192. NASA([1000.00, 6000.00],
  193. [ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07,
  194. 7.88536440E-11, -4.69807460E-15, -1.42661170E+04,
  195. 6.01709770E+00])),
  196. transport=gas_transport(geom='linear',
  197. diam=3.65,
  198. well_depth=98.1,
  199. polar=1.95,
  200. rot_relax=1.8),
  201. note='RUS79')
  202. species(name='CO2',
  203. atoms='C:1 O:2',
  204. thermo=(NASA([200.00, 1000.00],
  205. [ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06,
  206. 2.45730080E-09, -1.42885480E-13, -4.83719710E+04,
  207. 9.90090350E+00]),
  208. NASA([1000.00, 6000.00],
  209. [ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07,
  210. 1.60386660E-10, -9.16198570E-15, -4.90249040E+04,
  211. -1.93489550E+00])),
  212. transport=gas_transport(geom='linear',
  213. diam=3.763,
  214. well_depth=244.0,
  215. polar=2.65,
  216. rot_relax=2.1),
  217. note='L7/88')
  218. species(name='CH4',
  219. atoms='C:1 H:4',
  220. thermo=(NASA([200.00, 1000.00],
  221. [ 5.14911468E+00, -1.36622009E-02, 4.91453921E-05,
  222. -4.84246767E-08, 1.66603441E-11, -1.02465983E+04,
  223. -4.63848842E+00]),
  224. NASA([1000.00, 6000.00],
  225. [ 1.65326226E+00, 1.00263099E-02, -3.31661238E-06,
  226. 5.36483138E-10, -3.14696758E-14, -1.00095936E+04,
  227. 9.90506283E+00])),
  228. transport=gas_transport(geom='nonlinear',
  229. diam=3.746,
  230. well_depth=141.4,
  231. polar=2.6,
  232. rot_relax=13.0),
  233. note='G8/99')
  234. species(name='CH3',
  235. atoms='C:1 H:3',
  236. thermo=(NASA([200.00, 1000.00],
  237. [ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06,
  238. -6.61810030E-09, 2.46570740E-12, 1.64227160E+04,
  239. 1.67353540E+00]),
  240. NASA([1000.00, 6000.00],
  241. [ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06,
  242. 3.07297900E-10, -1.79174160E-14, 1.65095130E+04,
  243. 4.72247990E+00])),
  244. transport=gas_transport(geom='linear',
  245. diam=3.8,
  246. well_depth=144.0),
  247. note='IU0702')
  248. species(name='CH2',
  249. atoms='C:1 H:2',
  250. thermo=(NASA([200.00, 1000.00],
  251. [ 3.71757846E+00, 1.27391260E-03, 2.17347251E-06,
  252. -3.48858500E-09, 1.65208866E-12, 4.58723866E+04,
  253. 1.75297945E+00]),
  254. NASA([1000.00, 6000.00],
  255. [ 3.14631886E+00, 3.03671259E-03, -9.96474439E-07,
  256. 1.50483580E-10, -8.57335515E-15, 4.60412605E+04,
  257. 4.72341711E+00])),
  258. transport=gas_transport(geom='linear',
  259. diam=3.8,
  260. well_depth=144.0),
  261. note='IU3/03')
  262. species(name='CH',
  263. atoms='C:1 H:1',
  264. thermo=(NASA([200.00, 1000.00],
  265. [ 3.48975830E+00, 3.24321600E-04, -1.68997510E-06,
  266. 3.16284200E-09, -1.40618030E-12, 7.06126460E+04,
  267. 2.08428410E+00]),
  268. NASA([1000.00, 6000.00],
  269. [ 2.52093690E+00, 1.76536390E-03, -4.61476600E-07,
  270. 5.92896750E-11, -3.34745010E-15, 7.09467690E+04,
  271. 7.40518290E+00])),
  272. transport=gas_transport(geom='linear',
  273. diam=2.75,
  274. well_depth=80.0),
  275. note='IU3/03')
  276. species(name='CH3O2',
  277. atoms='C:1 H:3 O:2',
  278. thermo=(NASA([300.00, 1374.00],
  279. [ 1.97339205E+00, 1.53542340E-02, -6.37314891E-06,
  280. 3.19930565E-10, 2.82193915E-13, 2.54278835E+02,
  281. 1.69194215E+01]),
  282. NASA([1374.00, 5000.00],
  283. [ 6.47970487E+00, 7.44401080E-03, -2.52348555E-06,
  284. 3.89577296E-10, -2.25182399E-14, -1.56285441E+03,
  285. -8.19477074E+00])),
  286. transport=gas_transport(geom='nonlinear',
  287. diam=3.626,
  288. well_depth=481.8,
  289. rot_relax=1.0))
  290. species(name='CH3OH',
  291. atoms='C:1 H:4 O:1',
  292. thermo=(NASA([200.00, 1000.00],
  293. [ 5.65851051E+00, -1.62983419E-02, 6.91938156E-05,
  294. -7.58372926E-08, 2.80427550E-11, -2.56119736E+04,
  295. -8.97330508E-01]),
  296. NASA([1000.00, 6000.00],
  297. [ 3.52726795E+00, 1.03178783E-02, -3.62892944E-06,
  298. 5.77448016E-10, -3.42182632E-14, -2.60028834E+04,
  299. 5.16758693E+00])),
  300. transport=gas_transport(geom='nonlinear',
  301. diam=3.626,
  302. well_depth=481.8,
  303. rot_relax=1.0),
  304. note='T06/02')
  305. species(name='CH3O',
  306. atoms='C:1 H:3 O:1',
  307. thermo=(NASA([200.00, 1000.00],
  308. [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05,
  309. -4.73072089E-08, 1.86588420E-11, 1.29569760E+03,
  310. 6.57240864E+00]),
  311. NASA([1000.00, 6000.00],
  312. [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06,
  313. 4.38090504E-10, -2.63537098E-14, 3.78111940E+02,
  314. -1.96680028E+00])),
  315. transport=gas_transport(geom='nonlinear',
  316. diam=3.69,
  317. well_depth=417.0,
  318. dipole=1.7,
  319. rot_relax=2.0),
  320. note='IU1/03')
  321. species(name='CH2OH',
  322. atoms='C:1 H:3 O:1',
  323. thermo=(NASA([200.00, 1000.00],
  324. [ 4.47834367E+00, -1.35070310E-03, 2.78484980E-05,
  325. -3.64869060E-08, 1.47907450E-11, -3.50072890E+03,
  326. 3.30913500E+00]),
  327. NASA([1000.00, 6000.00],
  328. [ 5.09314370E+00, 5.94761260E-03, -2.06497460E-06,
  329. 3.23008173E-10, -1.88125902E-14, -4.03409640E+03,
  330. -1.84691493E+00])),
  331. transport=gas_transport(geom='nonlinear',
  332. diam=3.69,
  333. well_depth=417.0,
  334. dipole=1.7,
  335. rot_relax=2.0),
  336. note='IU2/03')
  337. species(name='CH2O',
  338. atoms='C:1 H:2 O:1',
  339. thermo=(NASA([200.00, 1000.00],
  340. [ 4.79372312E+00, -9.90833322E-03, 3.73219990E-05,
  341. -3.79285237E-08, 1.31772641E-11, -1.43791953E+04,
  342. 6.02798058E-01]),
  343. NASA([1000.00, 6000.00],
  344. [ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06,
  345. 3.65975660E-10, -2.20149458E-14, -1.45486831E+04,
  346. 6.04207898E+00])),
  347. transport=gas_transport(geom='nonlinear',
  348. diam=3.59,
  349. well_depth=498.0,
  350. rot_relax=2.0),
  351. note='T5/11')
  352. species(name='HCO',
  353. atoms='C:1 H:1 O:1',
  354. thermo=(NASA([200.00, 1000.00],
  355. [ 4.23754610E+00, -3.32075257E-03, 1.40030264E-05,
  356. -1.34239995E-08, 4.37416208E-12, 3.87241185E+03,
  357. 3.30834869E+00]),
  358. NASA([1000.00, 6000.00],
  359. [ 3.92001542E+00, 2.52279324E-03, -6.71004164E-07,
  360. 1.05615948E-10, -7.43798261E-15, 3.65342928E+03,
  361. 3.58077056E+00])),
  362. transport=gas_transport(geom='nonlinear',
  363. diam=3.59,
  364. well_depth=498.0),
  365. note='T5/03')
  366. species(name='C2H5',
  367. atoms='C:2 H:5',
  368. thermo=(NASA([300.00, 1387.00],
  369. [ 1.32730217E+00, 1.76656753E-02, -6.14926558E-06,
  370. -3.01143466E-10, 4.38617775E-13, 1.34284028E+04,
  371. 1.71789216E+01]),
  372. NASA([1387.00, 5000.00],
  373. [ 5.88784390E+00, 1.03076793E-02, -3.46844396E-06,
  374. 5.32499257E-10, -3.06512651E-14, 1.15065499E+04,
  375. -8.49651771E+00])),
  376. transport=gas_transport(geom='nonlinear',
  377. diam=4.35,
  378. well_depth=247.5,
  379. rot_relax=1.5),
  380. note='8/4/4THERM')
  381. species(name='C2H4',
  382. atoms='C:2 H:4',
  383. thermo=(NASA([300.00, 1392.00],
  384. [ 4.81118223E-01, 1.83778060E-02, -9.99633565E-06,
  385. 2.73211039E-09, -3.01837289E-13, 5.44386648E+03,
  386. 1.85867157E+01]),
  387. NASA([1392.00, 5000.00],
  388. [ 5.07061289E+00, 9.11140768E-03, -3.10506692E-06,
  389. 4.80733851E-10, -2.78321396E-14, 3.66391217E+03,
  390. -6.64501414E+00])),
  391. transport=gas_transport(geom='nonlinear',
  392. diam=3.496,
  393. well_depth=238.4,
  394. rot_relax=1.5),
  395. note='8/12/15')
  396. species(name='C2H3',
  397. atoms='C:2 H:3',
  398. thermo=(NASA([300.00, 1400.00],
  399. [ 1.25545094E+00, 1.57481597E-02, -1.12218328E-05,
  400. 4.50915682E-09, -7.74861577E-13, 3.47435574E+04,
  401. 1.69664043E+01]),
  402. NASA([1400.00, 5000.00],
  403. [ 4.99675415E+00, 6.55838271E-03, -2.20921909E-06,
  404. 3.39300272E-10, -1.95316926E-14, 3.34604382E+04,
  405. -3.01451097E+00])),
  406. transport=gas_transport(geom='nonlinear',
  407. diam=3.721,
  408. well_depth=265.3,
  409. rot_relax=1.0),
  410. note='8/12/15')
  411. species(name='C2H2',
  412. atoms='C:2 H:2',
  413. thermo=(NASA([200.00, 1000.00],
  414. [ 8.08679682E-01, 2.33615762E-02, -3.55172234E-05,
  415. 2.80152958E-08, -8.50075165E-12, 2.64289808E+04,
  416. 1.39396761E+01]),
  417. NASA([1000.00, 6000.00],
  418. [ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06,
  419. 2.46974544E-10, -1.38605959E-14, 2.57594042E+04,
  420. -3.99838194E+00])),
  421. transport=gas_transport(geom='linear',
  422. diam=3.721,
  423. well_depth=265.3,
  424. rot_relax=2.5),
  425. note='G1/91')
  426. species(name='CH3CO',
  427. atoms='C:2 H:3 O:1',
  428. thermo=(NASA([200.00, 1000.00],
  429. [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
  430. -3.92475650E-08, 1.52968690E-11, -2.68207380E+03,
  431. 7.86176820E+00]),
  432. NASA([1000.00, 6000.00],
  433. [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06,
  434. 5.39474560E-10, -3.24523680E-14, -3.64504140E+03,
  435. -1.67575580E+00])),
  436. transport=gas_transport(geom='nonlinear',
  437. diam=3.97,
  438. well_depth=436.0,
  439. rot_relax=2.0),
  440. note='IU2/03')
  441. species(name='CH2CO',
  442. atoms='C:2 H:2 O:1',
  443. thermo=(NASA([300.00, 1000.00],
  444. [ 1.81422511E+00, 1.99008590E-02, -2.21416008E-05,
  445. 1.45028521E-08, -3.98877068E-12, -7.05394926E+03,
  446. 1.36079359E+01]),
  447. NASA([1000.00, 5000.00],
  448. [ 5.35869367E+00, 6.95641586E-03, -2.64802637E-06,
  449. 4.65067592E-10, -3.08641820E-14, -7.90294013E+03,
  450. -3.98525731E+00])),
  451. transport=gas_transport(geom='nonlinear',
  452. diam=3.97,
  453. well_depth=436.0,
  454. rot_relax=2.0))
  455. species(name='HCCO',
  456. atoms='C:2 H:1 O:1',
  457. thermo=(NASA([200.00, 1000.00],
  458. [ 1.87607969E+00, 2.21205418E-02, -3.58869325E-05,
  459. 3.05402541E-08, -1.01281069E-11, 2.01633840E+04,
  460. 1.36968290E+01]),
  461. NASA([1000.00, 6000.00],
  462. [ 5.91479333E+00, 3.71408730E-03, -1.30137010E-06,
  463. 2.06473345E-10, -1.21476759E-14, 1.93596301E+04,
  464. -5.50567269E+00])),
  465. transport=gas_transport(geom='nonlinear',
  466. diam=2.5,
  467. well_depth=150.0,
  468. rot_relax=1.0),
  469. note='T4/09')
  470. species(name='IC3H7',
  471. atoms='C:3 H:7',
  472. thermo=(NASA([298.00, 1000.00],
  473. [-8.97467137E-01, 4.15744022E-02, -4.94778349E-05,
  474. 4.56493655E-08, -1.79085437E-11, 9.93950407E+03,
  475. 2.92641758E+01]),
  476. NASA([1000.00, 6000.00],
  477. [ 6.70775549E+00, 1.74048076E-02, -6.07615926E-06,
  478. 9.60084351E-10, -5.65656490E-14, 7.55377821E+03,
  479. -1.03686516E+01])),
  480. transport=gas_transport(geom='nonlinear',
  481. diam=4.81,
  482. well_depth=303.4,
  483. rot_relax=1.0),
  484. note='8/12/15')
  485. species(name='C3H6',
  486. atoms='C:3 H:6',
  487. thermo=(NASA([298.00, 1000.00],
  488. [-1.54606737E+00, 4.36553128E-02, -5.61392417E-05,
  489. 4.98421927E-08, -1.84798923E-11, 2.07056233E+03,
  490. 2.99232495E+01]),
  491. NASA([1000.00, 6000.00],
  492. [ 6.59032304E+00, 1.52592866E-02, -5.30369441E-06,
  493. 8.35510888E-10, -4.91215549E-14, -2.47481113E+02,
  494. -1.15748238E+01])),
  495. transport=gas_transport(geom='nonlinear',
  496. diam=4.14,
  497. well_depth=307.8,
  498. rot_relax=1.0),
  499. note='8/12/15')
  500. species(name='C3H5-A',
  501. atoms='C:3 H:5',
  502. thermo=(NASA([298.00, 1000.00],
  503. [-3.32899442E+00, 5.38423469E-02, -7.65500752E-05,
  504. 6.35512285E-08, -2.14283003E-11, 2.03420628E+04,
  505. 3.68038362E+01]),
  506. NASA([1000.00, 6000.00],
  507. [ 7.37604097E+00, 1.23449782E-02, -4.26463882E-06,
  508. 6.69045835E-10, -3.92202554E-14, 1.77332960E+04,
  509. -1.61758204E+01])),
  510. transport=gas_transport(geom='nonlinear',
  511. diam=4.22,
  512. well_depth=316.0,
  513. rot_relax=1.0),
  514. note='8/12/15')
  515. species(name='C4H8-1',
  516. atoms='C:4 H:8',
  517. thermo=(NASA([300.00, 1388.00],
  518. [ 1.62599556E-01, 4.01052746E-02, -2.18038592E-05,
  519. 5.47070727E-09, -4.54073315E-13, -1.65402601E+03,
  520. 2.48169258E+01]),
  521. NASA([1388.00, 5000.00],
  522. [ 1.10189295E+01, 1.82714177E-02, -6.21801907E-06,
  523. 9.62038611E-10, -5.56791341E-14, -5.80998818E+03,
  524. -3.47942287E+01])),
  525. transport=gas_transport(geom='nonlinear',
  526. diam=4.65,
  527. well_depth=355.0,
  528. rot_relax=1.0))
  529. species(name='NC7H16',
  530. atoms='C:7 H:16',
  531. thermo=(NASA([300.00, 1395.00],
  532. [-9.08407323E-01, 8.52753530E-02, -5.25668671E-05,
  533. 1.62954250E-08, -2.01050130E-12, -2.57434808E+04,
  534. 3.38295611E+01]),
  535. NASA([1395.00, 5000.00],
  536. [ 2.25012314E+01, 3.46122447E-02, -1.18043982E-05,
  537. 1.82894500E-09, -1.05955678E-13, -3.43062239E+04,
  538. -9.33711818E+01])),
  539. transport=gas_transport(geom='nonlinear',
  540. diam=6.253,
  541. well_depth=459.6,
  542. rot_relax=1.0))
  543. species(name='NC7H15',
  544. atoms='C:7 H:15',
  545. thermo=(NASA([300.00, 1396.00],
  546. [ 3.97035978E-01, 7.41511374E-02, -3.83235778E-05,
  547. 7.74076842E-09, -1.21846705E-13, -2.61270661E+03,
  548. 3.19805516E+01]),
  549. NASA([1396.00, 5000.00],
  550. [ 2.14174224E+01, 3.28392073E-02, -1.11628188E-05,
  551. 1.72585155E-09, -9.98390142E-14, -1.06455467E+04,
  552. -8.35962465E+01])),
  553. transport=gas_transport(geom='nonlinear',
  554. diam=6.168,
  555. well_depth=437.3,
  556. rot_relax=1.0))
  557. species(name='NC7H14',
  558. atoms='C:7 H:14',
  559. thermo=(NASA([300.00, 1390.00],
  560. [-1.16533279E+00, 7.90439806E-02, -4.96101666E-05,
  561. 1.58569009E-08, -2.05346433E-12, -1.17362359E+04,
  562. 3.59871070E+01]),
  563. NASA([1390.00, 5000.00],
  564. [ 2.06192047E+01, 3.14852991E-02, -1.07162057E-05,
  565. 1.65827662E-09, -9.59911785E-14, -1.96713162E+04,
  566. -8.22519387E+01])),
  567. transport=gas_transport(geom='nonlinear',
  568. diam=6.173,
  569. well_depth=457.8,
  570. dipole=0.3,
  571. rot_relax=1.0),
  572. note='7/19/0THERM')
  573. species(name='NC7H15OO',
  574. atoms='C:7 H:15 O:2',
  575. thermo=(NASA([300.00, 1399.00],
  576. [ 1.20198260E+00, 9.33836346E-02, -6.50845852E-05,
  577. 2.35152589E-08, -3.47595547E-12, -2.13315851E+04,
  578. 2.85195439E+01]),
  579. NASA([1399.00, 5000.00],
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  581. 1.72632915E-09, -9.99959530E-14, -3.03857809E+04,
  582. -1.11491892E+02])),
  583. transport=gas_transport(geom='nonlinear',
  584. diam=6.317,
  585. well_depth=561.0,
  586. dipole=1.7,
  587. rot_relax=1.0))
  588. species(name='NC7H14OOH',
  589. atoms='C:7 H:15 O:2',
  590. thermo=(NASA([300.00, 1400.00],
  591. [ 1.28356907E+00, 9.44955667E-02, -6.71910982E-05,
  592. 2.46830552E-08, -3.69644605E-12, -1.34221407E+04,
  593. 2.98300713E+01]),
  594. NASA([1400.00, 5000.00],
  595. [ 2.79788938E+01, 3.17340951E-02, -1.08300553E-05,
  596. 1.67892063E-09, -9.73081404E-14, -2.26191550E+04,
  597. -1.13340193E+02])),
  598. transport=gas_transport(geom='nonlinear',
  599. diam=6.317,
  600. well_depth=561.0,
  601. dipole=1.7,
  602. rot_relax=1.0))
  603. species(name='OONC7H14OOH',
  604. atoms='C:7 H:15 O:4',
  605. thermo=(NASA([300.00, 1394.00],
  606. [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05,
  607. 2.17353894E-08, -2.61149960E-12, -3.13880160E+04,
  608. 2.90263218E+01]),
  609. NASA([1394.00, 5000.00],
  610. [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05,
  611. 1.73715155E-09, -1.01404253E-13, -4.26242723E+04,
  612. -1.41965954E+02])),
  613. transport=gas_transport(geom='nonlinear',
  614. diam=6.436,
  615. well_depth=677.149))
  616. species(name='NC7KET',
  617. atoms='C:7 H:14 O:3',
  618. thermo=(NASA([300.00, 1387.00],
  619. [-4.64885680E-01, 1.03357179E-01, -7.61139823E-05,
  620. 2.78751565E-08, -4.03730693E-12, -4.99658596E+04,
  621. 3.94918604E+01]),
  622. NASA([1387.00, 5000.00],
  623. [ 3.13654946E+01, 2.83825370E-02, -9.59763655E-06,
  624. 1.48080243E-09, -8.56069968E-14, -6.07950743E+04,
  625. -1.30969387E+02])),
  626. transport=gas_transport(geom='nonlinear',
  627. diam=6.506,
  628. well_depth=581.3,
  629. dipole=2.0,
  630. rot_relax=1.0))
  631. species(name='NC5H11CO',
  632. atoms='C:6 H:11 O:1',
  633. thermo=(NASA([300.00, 1387.00],
  634. [ 2.03899694E+00, 5.97834497E-02, -3.08487256E-05,
  635. 5.75699235E-09, 8.35477271E-14, -1.45087642E+04,
  636. 2.30358058E+01]),
  637. NASA([1387.00, 5000.00],
  638. [ 2.00712533E+01, 2.47109029E-02, -8.46937882E-06,
  639. 1.31698154E-09, -7.65012214E-14, -2.14161547E+04,
  640. -7.62093348E+01])),
  641. transport=gas_transport(geom='nonlinear',
  642. diam=6.009,
  643. well_depth=498.6,
  644. dipole=2.0,
  645. rot_relax=1.0))
  646. species(name='IC8H18',
  647. atoms='C:8 H:18',
  648. thermo=(NASA([300.00, 1375.00],
  649. [-2.32010300E+00, 9.94421827E-02, -5.50646625E-05,
  650. 1.24524269E-08, -5.63066800E-13, -3.00098387E+04,
  651. 3.70060008E+01]),
  652. NASA([1375.00, 5000.00],
  653. [ 2.89836767E+01, 3.73559123E-02, -1.29897715E-05,
  654. 2.03973991E-09, -1.19299976E-13, -4.19523072E+04,
  655. -1.34980537E+02])),
  656. transport=gas_transport(geom='nonlinear',
  657. diam=6.414,
  658. well_depth=458.5,
  659. rot_relax=1.0),
  660. note='4/9/16')
  661. species(name='C8H17',
  662. atoms='C:8 H:17',
  663. thermo=(NASA([300.00, 1375.00],
  664. [-1.98100191E+00, 9.60814588E-02, -5.40979109E-05,
  665. 1.26600048E-08, -6.77574373E-13, -5.68762686E+03,
  666. 3.87993547E+01]),
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  668. [ 2.84356308E+01, 3.52691727E-02, -1.22693107E-05,
  669. 1.92723570E-09, -1.12748013E-13, -1.72341299E+04,
  670. -1.28126198E+02])),
  671. transport=gas_transport(geom='nonlinear',
  672. diam=6.414,
  673. well_depth=458.5,
  674. rot_relax=1.0),
  675. note='4/17/16THERM')
  676. species(name='C8H16',
  677. atoms='C:8 H:16',
  678. thermo=(NASA([300.00, 1397.00],
  679. [-2.76918691E+00, 9.93990701E-02, -6.83906734E-05,
  680. 2.38396065E-08, -3.31639651E-12, -1.64257106E+04,
  681. 3.88970353E+01]),
  682. NASA([1397.00, 5000.00],
  683. [ 2.56705029E+01, 3.36855956E-02, -1.13266491E-05,
  684. 1.73907170E-09, -1.00139465E-13, -2.62708423E+04,
  685. -1.13924701E+02])),
  686. transport=gas_transport(geom='nonlinear',
  687. diam=6.44,
  688. well_depth=485.6,
  689. dipole=0.3,
  690. rot_relax=1.0),
  691. note='4/24/16THERM')
  692. species(name='C8H17O2',
  693. atoms='C:8 H:17 O:2',
  694. thermo=(NASA([300.00, 1376.00],
  695. [-2.17657327E-01, 1.04171553E-01, -6.11938687E-05,
  696. 1.56006304E-08, -1.16839582E-12, -2.42259505E+04,
  697. 3.40440351E+01]),
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  700. 2.00101690E-09, -1.17653224E-13, -3.69143682E+04,
  701. -1.50187273E+02])),
  702. transport=gas_transport(geom='nonlinear',
  703. diam=6.506,
  704. well_depth=581.3,
  705. dipole=2.0,
  706. rot_relax=1.0),
  707. note='4/11/16')
  708. species(name='C8H16OOH',
  709. atoms='C:8 H:17 O:2',
  710. thermo=(NASA([300.00, 1379.00],
  711. [-8.48379668E-01, 1.07744052E-01, -6.71459544E-05,
  712. 1.92996608E-08, -1.95634286E-12, -1.65617081E+04,
  713. 3.94028041E+01]),
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  715. [ 3.34113120E+01, 3.56413407E-02, -1.24753351E-05,
  716. 1.96747508E-09, -1.15417876E-13, -2.92045554E+04,
  717. -1.47330594E+02])),
  718. transport=gas_transport(geom='nonlinear',
  719. diam=6.506,
  720. well_depth=581.3,
  721. dipole=2.0,
  722. rot_relax=1.0),
  723. note='16THERM')
  724. species(name='C8H16OOH-O2',
  725. atoms='C:8 H:17 O:4',
  726. thermo=(NASA([300.00, 1378.00],
  727. [ 9.74524953E-01, 1.15449803E-01, -7.35282935E-05,
  728. 2.16812646E-08, -2.30117546E-12, -3.43510688E+04,
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  733. -1.69902551E+02])),
  734. transport=gas_transport(geom='nonlinear',
  735. diam=6.506,
  736. well_depth=581.3,
  737. dipole=2.0,
  738. rot_relax=1.0),
  739. note='16THERM')
  740. species(name='IC8KET',
  741. atoms='C:8 H:16 O:3',
  742. thermo=(NASA([300.00, 1397.00],
  743. [-1.58674451E-01, 1.11893828E-01, -8.31304602E-05,
  744. 3.24533905E-08, -5.22031842E-12, -5.16412602E+04,
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  748. 1.94223767E-09, -1.12782039E-13, -6.22798780E+04,
  749. -1.29876285E+02])),
  750. transport=gas_transport(geom='nonlinear',
  751. diam=6.506,
  752. well_depth=581.3,
  753. dipole=2.0,
  754. rot_relax=1.0),
  755. note='4/23/16THERM')
  756. species(name='C6H5CH3',
  757. atoms='C:7 H:8',
  758. thermo=(NASA([200.00, 1000.00],
  759. [-2.43395338E+00, 5.52665386E-02, -1.43012515E-05,
  760. -1.34211403E-08, 6.31647638E-12, 4.43334751E+03,
  761. 3.66431988E+01]),
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  764. 1.57386290E-09, -9.46636010E-14, -6.58670553E+02,
  765. -4.66855420E+01])),
  766. transport=gas_transport(geom='nonlinear',
  767. diam=5.68,
  768. well_depth=495.3,
  769. dipole=0.375,
  770. polar=12.3,
  771. rot_relax=1.0),
  772. note='l6/87')
  773. species(name='C6H5CH2',
  774. atoms='C:7 H:7',
  775. thermo=(NASA([250.00, 1000.00],
  776. [-5.82826786E+00, 8.66126552E-02, -9.21076288E-05,
  777. 6.01075277E-08, -1.82042779E-11, 2.36090846E+04,
  778. 4.92594176E+01]),
  779. NASA([1000.00, 6000.00],
  780. [ 1.47230520E+01, 2.30342440E-02, -8.48473590E-06,
  781. 1.39169620E-09, -8.42479670E-14, 1.80276246E+04,
  782. -5.58951695E+01])),
  783. transport=gas_transport(geom='nonlinear',
  784. diam=5.68,
  785. well_depth=495.3,
  786. dipole=0.375,
  787. polar=12.3,
  788. rot_relax=1.0),
  789. note='iu3/03')
  790. species(name='C6H5CHO',
  791. atoms='C:7 H:6 O:1',
  792. thermo=(NASA([300.00, 1386.00],
  793. [-2.60353345E+00, 6.45521810E-02, -4.65225481E-05,
  794. 1.75020923E-08, -2.85902517E-12, -6.09349966E+03,
  795. 3.95197874E+01]),
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  798. 1.03413046E-09, -6.04793155E-14, -1.31347923E+04,
  799. -6.83284224E+01])),
  800. transport=gas_transport(geom='nonlinear',
  801. diam=5.53,
  802. well_depth=622.4,
  803. dipole=3.0,
  804. polar=12.3,
  805. rot_relax=1.0),
  806. note='5/16/90THERM')
  807. species(name='C6H5',
  808. atoms='C:6 H:5',
  809. thermo=(NASA([200.00, 1000.00],
  810. [-3.07054064E+00, 4.82358178E-02, -2.22615384E-05,
  811. -4.12153284E-09, 4.05326297E-12, 3.98360456E+04,
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  814. [ 1.08444762E+01, 1.73212473E-02, -6.29233249E-06,
  815. 1.02369961E-09, -6.16216828E-14, 3.55919142E+04,
  816. -3.53388751E+01])),
  817. transport=gas_transport(geom='nonlinear',
  818. diam=5.349,
  819. well_depth=412.3,
  820. dipole=0.3,
  821. polar=10.32,
  822. rot_relax=1.0),
  823. note='T04/02')
  824. species(name='C6H6',
  825. atoms='C:6 H:6',
  826. thermo=(NASA([200.00, 1000.00],
  827. [-3.09552155E+00, 4.89667572E-02, -1.53120946E-05,
  828. -1.12368522E-08, 6.10448405E-12, 8.86981257E+03,
  829. 3.61793947E+01]),
  830. NASA([1000.00, 6000.00],
  831. [ 1.10809576E+01, 2.07176746E-02, -7.52145991E-06,
  832. 1.22320984E-09, -7.36091279E-14, 4.34159966E+03,
  833. -4.00033193E+01])),
  834. transport=gas_transport(geom='nonlinear',
  835. diam=5.349,
  836. well_depth=412.3,
  837. polar=10.32,
  838. rot_relax=1.0),
  839. note='G6/01')
  840. species(name='C6H5CO',
  841. atoms='C:7 H:5 O:1',
  842. thermo=(NASA([300.00, 1396.00],
  843. [-1.99760308E+00, 6.73502233E-02, -5.83626802E-05,
  844. 2.66387303E-08, -5.06805017E-12, 1.02416800E+04,
  845. 3.48678620E+01]),
  846. NASA([1396.00, 5000.00],
  847. [ 1.79587471E+01, 1.58218495E-02, -5.48154854E-06,
  848. 8.58709339E-10, -5.01435299E-14, 3.79361859E+03,
  849. -7.06233364E+01])),
  850. transport=gas_transport(geom='nonlinear',
  851. diam=5.53,
  852. well_depth=622.4,
  853. dipole=2.0,
  854. polar=12.3,
  855. rot_relax=1.0))
  856. species(name='C6H5O',
  857. atoms='C:6 H:5 O:1',
  858. thermo=(NASA([200.00, 1000.00],
  859. [-3.20361501E+00, 6.45073124E-02, -5.45387062E-05,
  860. 2.39900872E-08, -4.94649243E-12, 5.01985886E+03,
  861. 3.87526394E+01]),
  862. NASA([1000.00, 6000.00],
  863. [ 1.37221720E+01, 1.74688771E-02, -6.35504520E-06,
  864. 1.03492308E-09, -6.23410504E-14, 3.14029918E+02,
  865. -4.87892668E+01])),
  866. transport=gas_transport(geom='nonlinear',
  867. diam=5.5,
  868. well_depth=450.0,
  869. dipole=0.7,
  870. polar=10.32,
  871. rot_relax=1.0),
  872. note='T05/02')
  873. species(name='C5H5',
  874. atoms='C:5 H:5',
  875. thermo=(NASA([298.15, 969.35],
  876. [-3.97555377E+00, 7.41370931E-02, -1.11803328E-04,
  877. 9.04628594E-08, -2.80999678E-11, 3.01769404E+04,
  878. 3.67153605E+01]),
  879. NASA([969.35, 3500.00],
  880. [ 1.33675715E+00, 3.24793912E-02, -1.67587774E-05,
  881. 4.03514137E-09, -3.70739036E-13, 3.00730525E+04,
  882. 1.60315806E+01])),
  883. transport=gas_transport(geom='nonlinear',
  884. diam=5.2,
  885. well_depth=408.0,
  886. dipole=0.419,
  887. polar=8.0,
  888. rot_relax=1.0),
  889. note='TAK0505')
  890. species(name='C4H5-N',
  891. atoms='C:4 H:5',
  892. thermo=(NASA([300.00, 1000.00],
  893. [-6.57590703E-01, 4.65379868E-02, -5.28574743E-05,
  894. 3.69627358E-08, -1.13120066E-11, 4.15041190E+04,
  895. 2.68753359E+01]),
  896. NASA([1000.00, 3000.00],
  897. [ 9.85019780E+00, 1.07790080E-02, -1.36721250E-06,
  898. -7.72005350E-10, 1.83663140E-13, 3.88469506E+04,
  899. -2.59917181E+01])),
  900. transport=gas_transport(geom='nonlinear',
  901. diam=5.1,
  902. well_depth=329.0,
  903. rot_relax=1.0),
  904. note='H6W/94')
  905. species(name='C2H5OH',
  906. atoms='C:2 H:6 O:1',
  907. thermo=(NASA([200.00, 1000.00],
  908. [ 4.85869570E+00, -3.74017260E-03, 6.95553780E-05,
  909. -8.86547960E-08, 3.51688350E-11, -2.99961320E+04,
  910. 4.80185450E+00]),
  911. NASA([1000.00, 6000.00],
  912. [ 6.56243650E+00, 1.52042220E-02, -5.38967950E-06,
  913. 8.62250110E-10, -5.12897870E-14, -3.15256210E+04,
  914. -9.47302020E+00])),
  915. transport=gas_transport(geom='nonlinear',
  916. diam=4.41,
  917. well_depth=470.6,
  918. rot_relax=1.5),
  919. note='l8/88')
  920. species(name='SC2H4OH',
  921. atoms='C:2 H:5 O:1',
  922. thermo=(NASA([200.00, 1000.00],
  923. [ 4.22283250E+00, 5.12174798E-03, 3.48386522E-05,
  924. -4.91943637E-08, 2.01183723E-11, -8.20503939E+03,
  925. 8.01675700E+00]),
  926. NASA([1000.00, 6000.00],
  927. [ 6.35842302E+00, 1.24356276E-02, -4.33096839E-06,
  928. 6.84530381E-10, -4.03713238E-14, -9.37900432E+03,
  929. -6.05106112E+00])),
  930. transport=gas_transport(geom='nonlinear',
  931. diam=4.41,
  932. well_depth=470.6,
  933. rot_relax=1.5),
  934. note='t10/04')
  935. species(name='CH3CHO',
  936. atoms='C:2 H:4 O:1',
  937. thermo=(NASA([200.00, 1000.00],
  938. [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05,
  939. -5.74586110E-08, 2.19311120E-11, -2.15728780E+04,
  940. 4.10301590E+00]),
  941. NASA([1000.00, 6000.00],
  942. [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06,
  943. 6.83724510E-10, -4.09848630E-14, -2.25931220E+04,
  944. -3.48079170E+00])),
  945. transport=gas_transport(geom='nonlinear',
  946. diam=3.97,
  947. well_depth=436.0,
  948. rot_relax=2.0),
  949. note='L8/88')
  950. species(name='C3H4',
  951. atoms='C:3 H:4',
  952. thermo=(NASA([300.00, 1000.00],
  953. [ 2.61304450E+00, 1.21225750E-02, 1.85398800E-05,
  954. -3.45251490E-08, 1.53350790E-11, 2.15415670E+04,
  955. 1.02261390E+01]),
  956. NASA([1000.00, 5000.00],
  957. [ 6.31687220E+00, 1.11337280E-02, -3.96293780E-06,
  958. 6.35642380E-10, -3.78755400E-14, 2.01174950E+04,
  959. -1.09957660E+01])),
  960. transport=gas_transport(geom='linear',
  961. diam=4.29,
  962. well_depth=324.8,
  963. rot_relax=1.0),
  964. note='000000')
  965. species(name='C3H3',
  966. atoms='C:3 H:3',
  967. thermo=(NASA([200.00, 1000.00],
  968. [ 1.35110873E+00, 3.27411291E-02, -4.73827407E-05,
  969. 3.76310220E-08, -1.18541128E-11, 4.07679941E+04,
  970. 1.52058598E+01]),
  971. NASA([1000.00, 6000.00],
  972. [ 7.14221719E+00, 7.61902211E-03, -2.67460030E-06,
  973. 4.24914904E-10, -2.51475443E-14, 3.95709594E+04,
  974. -1.25848690E+01])),
  975. transport=gas_transport(geom='linear',
  976. diam=4.29,
  977. well_depth=324.8,
  978. rot_relax=1.0),
  979. note='T7/11')
  980. species(name='C3H5',
  981. atoms='C:3 H:5',
  982. thermo=(NASA([300.00, 1000.00],
  983. [ 1.36318350E+00, 1.98138210E-02, 1.24970600E-05,
  984. -3.33555550E-08, 1.58465710E-11, 1.92456290E+04,
  985. 1.71732140E+01]),
  986. NASA([1000.00, 3000.00],
  987. [ 6.50078770E+00, 1.43247310E-02, -5.67816320E-06,
  988. 1.10808010E-09, -9.03638870E-14, 1.74824490E+04,
  989. -1.12430500E+01])),
  990. transport=gas_transport(geom='nonlinear',
  991. diam=4.22,
  992. well_depth=316.0,
  993. rot_relax=1.0),
  994. note='PD5/98')
  995. species(name='C3H8',
  996. atoms='C:3 H:8',
  997. thermo=(NASA([300.00, 1390.00],
  998. [ 2.40878470E-01, 3.39548599E-02, -1.60930874E-05,
  999. 2.83480628E-09, 2.78195172E-14, -1.40362853E+04,
  1000. 2.16500800E+01]),
  1001. NASA([1390.00, 5000.00],
  1002. [ 9.15541310E+00, 1.72574139E-02, -5.85614868E-06,
  1003. 9.04190155E-10, -5.22523772E-14, -1.75762439E+04,
  1004. -2.77418510E+01])),
  1005. transport=gas_transport(geom='nonlinear',
  1006. diam=4.81,
  1007. well_depth=303.4,
  1008. rot_relax=1.0),
  1009. note='8/12/15')
  1010. species(name='I-C3H7',
  1011. atoms='C:3 H:7',
  1012. thermo=(NASA([300.00, 1000.00],
  1013. [ 1.44491990E+00, 2.09991120E-02, 7.70362220E-06,
  1014. -1.84762530E-08, 7.12829620E-12, 9.42237240E+03,
  1015. 2.01163170E+01]),
  1016. NASA([1000.00, 5000.00],
  1017. [ 6.51927410E+00, 1.72201040E-02, -5.73642170E-06,
  1018. 8.41307320E-10, -4.45659130E-14, 7.32271930E+03,
  1019. -9.08302150E+00])),
  1020. transport=gas_transport(geom='nonlinear',
  1021. diam=4.81,
  1022. well_depth=303.4,
  1023. rot_relax=1.0),
  1024. note='000000')
  1025. species(name='N-C3H7',
  1026. atoms='C:3 H:7',
  1027. thermo=(NASA([300.00, 1000.00],
  1028. [ 1.04911730E+00, 2.60089730E-02, 2.35425160E-06,
  1029. -1.95951320E-08, 9.37202070E-12, 1.03123460E+04,
  1030. 2.11360340E+01]),
  1031. NASA([1000.00, 5000.00],
  1032. [ 7.70974790E+00, 1.60314850E-02, -5.27202380E-06,
  1033. 7.58883520E-10, -3.88627190E-14, 7.97622360E+03,
  1034. -1.55152970E+01])),
  1035. transport=gas_transport(geom='nonlinear',
  1036. diam=4.81,
  1037. well_depth=303.4,
  1038. rot_relax=1.0),
  1039. note='000000')
  1040. species(name='C3H6OOH',
  1041. atoms='C:3 H:7 O:2',
  1042. thermo=(NASA([300.00, 1000.00],
  1043. [ 1.91005011E+00, 4.11666833E-02, -2.51630217E-05,
  1044. 7.11856873E-09, -6.98838732E-13, -1.79305093E+03,
  1045. 2.34514457E+01]),
  1046. NASA([1000.00, 5000.00],
  1047. [ 1.46139980E+01, 1.43723015E-02, -4.88635144E-06,
  1048. 7.56519620E-10, -4.38364992E-14, -6.46101457E+03,
  1049. -4.57478245E+01])),
  1050. transport=gas_transport(geom='nonlinear',
  1051. diam=4.82,
  1052. well_depth=487.9,
  1053. rot_relax=1.0),
  1054. note='000000')
  1055. species(name='OC3H5OOH',
  1056. atoms='C:3 H:6 O:3',
  1057. thermo=(NASA([300.00, 1000.00],
  1058. [ 7.68933034E-01, 5.46905880E-02, -4.65072405E-05,
  1059. 2.03159585E-08, -3.58398999E-12, -3.63238861E+04,
  1060. 2.68291637E+01]),
  1061. NASA([1000.00, 5000.00],
  1062. [ 1.70285271E+01, 1.30716784E-02, -4.59310856E-06,
  1063. 7.26135156E-10, -4.26658337E-14, -4.16334217E+04,
  1064. -5.92513577E+01])),
  1065. transport=gas_transport(geom='nonlinear',
  1066. diam=4.82,
  1067. well_depth=487.9,
  1068. rot_relax=1.0),
  1069. note='000000')
  1070. species(name='CH2CHO',
  1071. atoms='C:2 H:3 O:1',
  1072. thermo=(NASA([200.00, 1000.00],
  1073. [ 2.79502600E+00, 1.01099472E-02, 1.61750645E-05,
  1074. -3.10303145E-08, 1.39436139E-11, 1.62944975E+02,
  1075. 1.23646657E+01]),
  1076. NASA([1000.00, 6000.00],
  1077. [ 6.53928338E+00, 7.80238629E-03, -2.76413612E-06,
  1078. 4.42098906E-10, -2.62954290E-14, -1.18858659E+03,
  1079. -8.72091393E+00])),
  1080. transport=gas_transport(geom='nonlinear',
  1081. diam=3.97,
  1082. well_depth=436.0,
  1083. rot_relax=2.0),
  1084. note='T03/10')
  1085. species(name='C2H6',
  1086. atoms='C:2 H:6',
  1087. thermo=(NASA([200.00, 1000.00],
  1088. [ 4.29142572E+00, -5.50154901E-03, 5.99438458E-05,
  1089. -7.08466469E-08, 2.68685836E-11, -1.15222056E+04,
  1090. 2.66678994E+00]),
  1091. NASA([1000.00, 6000.00],
  1092. [ 4.04666411E+00, 1.53538802E-02, -5.47039485E-06,
  1093. 8.77826544E-10, -5.23167531E-14, -1.24473499E+04,
  1094. -9.68698313E-01])),
  1095. transport=gas_transport(geom='nonlinear',
  1096. diam=4.35,
  1097. well_depth=247.5,
  1098. rot_relax=1.5),
  1099. note='G8/88')
  1100. species(name='N2',
  1101. atoms='N:2',
  1102. thermo=(NASA([200.00, 1000.00],
  1103. [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07,
  1104. 2.43530612E-09, -1.40881235E-12, -1.04697628E+03,
  1105. 2.96747038E+00]),
  1106. NASA([1000.00, 6000.00],
  1107. [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07,
  1108. 7.86010195E-11, -4.60755204E-15, -9.23948688E+02,
  1109. 5.87188762E+00])),
  1110. transport=gas_transport(geom='linear',
  1111. diam=3.621,
  1112. well_depth=97.53,
  1113. polar=1.76,
  1114. rot_relax=4.0),
  1115. note='G8/02')
  1116. #-------------------------------------------------------------------------------
  1117. # Reaction data
  1118. #-------------------------------------------------------------------------------
  1119. # ***************************C3 subset reactions******************!
  1120. # Reaction 1
  1121. reaction('C3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0])
  1122. # Reaction 2
  1123. reaction('CH3 + C2H2 <=> C3H4 + H', [2.560000e+09, 1.1, 13643.88])
  1124. # Reaction 3
  1125. reaction('C3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0])
  1126. # Reaction 4
  1127. falloff_reaction('C3H3 + H (+ M) <=> C3H4 (+ M)',
  1128. kf=[3.000000e+13, 0.0, 0.0],
  1129. kf0=[9.000000e+15, 1.0, 0.0],
  1130. falloff=Troe(A=0.5, T3=1e+30, T1=1e-30))
  1131. # Reaction 5
  1132. reaction('C3H3 + HO2 <=> C3H4 + O2', [2.500000e+12, 0.0, 0.0])
  1133. # Reaction 6
  1134. reaction('C3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0])
  1135. # Reaction 7
  1136. reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.07])
  1137. # Reaction 8
  1138. falloff_reaction('C3H4 + H (+ M) <=> C3H5 (+ M)',
  1139. kf=[4.000000e+13, 0.0, 0.0],
  1140. kf0=[3.000000e+24, -2.0, 0.0],
  1141. falloff=Troe(A=0.8, T3=1e+30, T1=1e-30))
  1142. # Reaction 9
  1143. reaction('C3H5 + H <=> C3H4 + H2', [1.800000e+13, 0.0, 0.0])
  1144. # Reaction 10
  1145. reaction('C3H5 + O2 <=> C3H4 + HO2', [4.990000e+15, -1.4, 22428.06])
  1146. # Reaction 11
  1147. reaction('C3H5 + CH3 <=> C3H4 + CH4', [3.000000e+12, -0.32, -130.98])
  1148. # Reaction 12
  1149. falloff_reaction('C2H2 + CH3 (+ M) <=> C3H5 (+ M)',
  1150. kf=[6.000000e+08, 0.0, 0.0],
  1151. kf0=[2.000000e+09, 1.0, 0.0],
  1152. falloff=Troe(A=0.5, T3=1e+30, T1=1e-30))
  1153. # Reaction 13
  1154. reaction('C3H5 + OH <=> C3H4 + H2O', [6.000000e+12, 0.0, 0.0])
  1155. # Reaction 14
  1156. reaction('C3H3 + HCO <=> C3H4 + CO', [2.500000e+13, 0.0, 0.0])
  1157. # Reaction 15
  1158. reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0])
  1159. # Reaction 16
  1160. reaction('C3H4 + O2 <=> CH3 + HCO + CO', [4.000000e+14, 0.0, 41826.0])
  1161. # Reaction 17
  1162. reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.75])
  1163. # Reaction 18
  1164. reaction('C3H6 + OH <=> C3H5 + H2O', [3.100000e+06, 2.0, -298.28])
  1165. # Reaction 19
  1166. reaction('C3H6 + O <=> CH2CO + CH3 + H', [1.200000e+08, 1.65, 327.44])
  1167. # Reaction 20
  1168. reaction('C3H6 + H <=> C3H5 + H2', [1.700000e+05, 2.5, 2492.83])
  1169. # Reaction 21
  1170. falloff_reaction('C3H5 + H (+ M) <=> C3H6 (+ M)',
  1171. kf=[2.000000e+14, 0.0, 0.0],
  1172. kf0=[1.330000e+60, -12.0, 5967.97],
  1173. efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1174. falloff=Troe(A=0.02, T3=1097.0, T1=1097.0, T2=6860.0))
  1175. # Reaction 22
  1176. reaction('C3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0])
  1177. # Reaction 23
  1178. reaction('C3H5 + HO2 <=> OH + C2H3 + CH2O', [3.000000e+12, 0.0, 0.0])
  1179. # Reaction 24
  1180. falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)',
  1181. kf=[2.500000e+13, 0.0, 0.0],
  1182. kf0=[4.270000e+58, -11.94, 9770.55],
  1183. efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1184. falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=10140.0))
  1185. # Reaction 25
  1186. reaction('C3H6 + H <=> C2H4 + CH3', [1.600000e+22, -2.39, 11185.47])
  1187. # Reaction 26
  1188. reaction('CH3 + C2H3 <=> C3H5 + H', [1.500000e+24, -2.83, 18618.55])
  1189. # Reaction 27
  1190. falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)',
  1191. kf=[1.100000e+17, 0.0, 84392.93],
  1192. kf0=[7.830000e+18, 0.0, 64978.01],
  1193. falloff=Troe(A=0.76, T3=1900.0, T1=38.0))
  1194. # Reaction 28
  1195. reaction('C3H8 + O2 <=> I-C3H7 + HO2', [4.000000e+13, 0.0, 47500.0])
  1196. # Reaction 29
  1197. reaction('C3H8 + O2 <=> N-C3H7 + HO2', [4.000000e+13, 0.0, 50932.12])
  1198. # Reaction 30
  1199. reaction('C3H8 + H <=> I-C3H7 + H2', [1.300000e+06, 2.4, 4471.08])
  1200. # Reaction 31
  1201. reaction('C3H8 + H <=> N-C3H7 + H2', [1.330000e+06, 2.54, 6761.47])
  1202. # Reaction 32
  1203. reaction('C3H8 + O <=> I-C3H7 + OH', [4.760000e+04, 2.71, 2107.31])
  1204. # Reaction 33
  1205. reaction('C3H8 + O <=> N-C3H7 + OH', [1.900000e+05, 2.68, 3718.45])
  1206. # Reaction 34
  1207. reaction('C3H8 + OH <=> N-C3H7 + H2O', [1.000000e+10, 1.0, 1599.9])
  1208. # Reaction 35
  1209. reaction('C3H8 + OH <=> I-C3H7 + H2O', [2.000000e+07, -1.6, -99.9])
  1210. # Reaction 36
  1211. reaction('C3H8 + HO2 <=> I-C3H7 + H2O2', [9.640000e+03, 2.6, 13917.3])
  1212. # Reaction 37
  1213. reaction('C3H8 + HO2 <=> N-C3H7 + H2O2', [4.760000e+04, 2.55, 16491.4])
  1214. # Reaction 38
  1215. reaction('I-C3H7 + C3H8 <=> N-C3H7 + C3H8', [8.400000e-03, 4.2, 8675.91])
  1216. # Reaction 39
  1217. falloff_reaction('C3H6 + H (+ M) <=> I-C3H7 (+ M)',
  1218. kf=[1.330000e+13, 0.0, 1560.71],
  1219. kf0=[8.700000e+42, -7.5, 4732.31],
  1220. efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1221. falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.0))
  1222. # Reaction 40
  1223. reaction('I-C3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0])
  1224. # Reaction 41
  1225. falloff_reaction('N-C3H7 (+ M) <=> CH3 + C2H4 (+ M)',
  1226. kf=[1.230000e+13, -0.1, 30210.33],
  1227. kf0=[5.490000e+49, -10.0, 35778.92],
  1228. falloff=Troe(A=-1.17, T3=251.0, T1=1e-15, T2=1185.0))
  1229. # Reaction 42
  1230. falloff_reaction('H + C3H6 (+ M) <=> N-C3H7 (+ M)',
  1231. kf=[1.330000e+13, 0.0, 3260.04],
  1232. kf0=[6.260000e+38, -6.66, 7000.48],
  1233. efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1234. falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48100.0))
  1235. # Reaction 43
  1236. reaction('N-C3H7 + O2 <=> C3H6 + HO2', [3.500000e+16, -1.6, 3500.0])
  1237. # Reaction 44
  1238. reaction('N-C3H7 + O2 <=> C3H6OOH', [2.000000e+12, 0.0, 0.0])
  1239. # Reaction 45
  1240. reaction('C3H6OOH <=> C3H6 + HO2', [2.500000e+35, -8.3, 22000.0])
  1241. # Reaction 46
  1242. reaction('C3H6OOH + O2 <=> OC3H5OOH + OH', [1.500000e+08, 0.0, -7000.0])
  1243. # Reaction 47
  1244. reaction('OC3H5OOH <=> CH2CHO + CH2O + OH', [1.000000e+15, 0.0, 43000.0])
  1245. # toluene
  1246. # C6H5CH2+HO2=>C6H5CHO+H+OH 2.500E+14 0.00 0.0 !test
  1247. # Reaction 48
  1248. reaction('C6H5CH3 + OH <=> C6H5CH2 + H2O', [7.700000e+04, 1.39, -602.0])
  1249. # 1.77E+05 2.39E+00 -6.02E+02 tuned
  1250. # C6H5CH3+HO2<=>C6H5CH2+H2O2 0.77E+05 2.39E+00 2.03E+04
  1251. # Test_11 by Yang Li-----------------------------------------------------------------------------------!
  1252. # C6H5CH3+O2<=>C6H5CH2+HO2 3.49E+09 2.00E+00 4.0E+04 !tuned
  1253. # Test_201 by Yang Li-----------------------------------------------------------------------------------!
  1254. # C6H5CH3+O2<=>C6H5CH2+HO2 1E+09 2.00E+00 4.0E+04
  1255. # Reaction 49
  1256. reaction('C6H5CH3 + O2 <=> C6H5CH2 + HO2', [1.500000e+06, 2.0, 30000.0])
  1257. # Test_201 by Yang Li-----------------------------------------------------------------------------------!
  1258. # Test_11 by Yang Li-----------------------------------------------------------------------------------!
  1259. # For Stiffness by Yang Li
  1260. # C6H5CH2+OH<=>C6H5CHO+H2 2.11E+19 1.00E+00 00E+00 !changed to OH from O
  1261. # Reaction 50
  1262. reaction('C6H5CH2 + OH <=> C6H5CHO + H2', [3.000000e+14, 0.0, 0.0])
  1263. # changed to OH from O
  1264. # For Stiffness by Yang Li
  1265. # C6H5CH2+HO2<=>C6H5CHO+H2O 2.11E+19 0.00E+00 00E+00 !added
  1266. # Reaction 51
  1267. reaction('C6H5CH2 + HO2 <=> C6H5CHO + H2O', [3.000000e+14, 0.0, 0.0])
  1268. # added
  1269. # Reaction 52
  1270. reaction('C6H5CH2 + O <=> C6H5CHO + H', [2.110000e+15, 0.0, 0.0])
  1271. # Reaction 53
  1272. reaction('C6H5CH2 + O <=> C6H5 + CH2O', [5.950000e+13, 0.0, 0.0])
  1273. # C6H5CH2+OH<=>C6H5+CH2OH 5.95E+17 0.00E+00 0.00E+00
  1274. # C6H5CH2+HO2<=>C6H5OH+CH2O 5.95E+17 0.00E+00 0.00E+00
  1275. # Reaction 54
  1276. falloff_reaction('C6H5CH3 (+ M) <=> C6H5CH2 + H (+ M)',
  1277. kf=[2.780000e+15, 0.17, 91200.0],
  1278. kf0=[1.000000e+98, -22.9, 99900.0],
  1279. falloff=Troe(A=0.0655, T3=15.1, T1=10000000000.0, T2=76000000.0))
  1280. # Reaction 55
  1281. falloff_reaction('C6H5CH3 (+ M) <=> C6H5 + CH3 (+ M)',
  1282. kf=[1.950000e+27, -3.16, 107000.0],
  1283. kf0=[1.000000e+98, -23.0, 122000.0],
  1284. falloff=Troe(A=0.705, T3=10000000000.0, T1=460.0, T2=8210000000.0))
  1285. # Reaction 56
  1286. reaction('C6H5CH3 + H <=> C6H6 + CH3', [9.490000e+05, 2.0, 944.0])
  1287. # 9.49E+05 2.00E+00 9.44E+02
  1288. # Reaction 57
  1289. reaction('C6H5CHO + H <=> C6H5CO + H2', [1.310000e+05, 2.58, 1220.0])
  1290. # Test_61 by Yang Li-----------------------------------------------------------------------------------!
  1291. # C6H5CHO+OH<=>C6H5CO+H2O 1.35E+13 0 -619
  1292. # Reaction 58
  1293. reaction('C6H5CHO + OH <=> C6H5CO + H2O', [3.370000e+12, 0.0, -619.0])
  1294. # Test_61 by Yang Li-----------------------------------------------------------------------------------!
  1295. # Reaction 59
  1296. reaction('C6H5 + CO <=> C6H5CO', [1.700000e+12, 0.63, 16900.0])
  1297. # Reaction 60
  1298. falloff_reaction('C6H5 + H (+ M) <=> C6H6 (+ M)',
  1299. kf=[1.000000e+16, 0.0, 0.0],
  1300. kf0=[6.600000e+77, -16.3, 7000.0],
  1301. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1302. falloff=Troe(A=1.0, T3=0.1, T1=585.0, T2=6110.0))
  1303. # tuned
  1304. # Reaction 61
  1305. reaction('C6H6 + H <=> C6H5 + H2', [2.500000e+14, 0.0, 16000.0])
  1306. # Reaction 62
  1307. reaction('C6H6 + O <=> C6H5 + OH', [2.000000e+13, 0.0, 14700.0])
  1308. # Reaction 63
  1309. reaction('C6H6 + OH <=> C6H5 + H2O', [1.200000e+00, 4.1, -301.0])
  1310. # Reaction 64
  1311. reaction('C6H5 + O2 <=> C6H5O + O', [6.000000e+15, 0.0, 11200.0])
  1312. # tuned
  1313. # Reaction 65
  1314. reaction('C6H5O <=> CO + C5H5', [2.000000e+13, 0.0, 35000.0])
  1315. # tuned
  1316. # Reaction 66
  1317. reaction('C5H5 + O <=> C4H5-N + CO', [3.200000e+13, -0.17, 440.0])
  1318. # Reaction 67
  1319. pdep_arrhenius('C2H3 + C2H2 <=> C4H5-N',
  1320. [(0.0132, 'atm'), 1.100000e+31, -7.14, 5600.0],
  1321. [(0.0263, 'atm'), 1.100000e+32, -7.33, 6200.0],
  1322. [(0.12, 'atm'), 2.400000e+31, -6.95, 5600.0],
  1323. [(1.0, 'atm'), 9.300000e+38, -8.76, 12000.0],
  1324. [(10.0, 'atm'), 8.100000e+37, -8.09, 13400.0])
  1325. # nC7 reduced
  1326. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1327. # NC7H16+O2<=>NC7H15+HO2 9.50E+13 0 50424.099
  1328. # REV / 6.000E+11 0 1172.53/
  1329. # Reaction 68
  1330. reaction('NC7H16 + O2 => NC7H15 + HO2', [9.000000e+13, 0.0, 50424.099])
  1331. # Reaction 69
  1332. reaction('NC7H15 + HO2 => NC7H16 + O2', [6.000000e+11, 0.0, 1172.53])
  1333. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1334. # Reaction 70
  1335. reaction('NC7H16 + OH => NC7H15 + H2O', [1.000000e+14, 0.0, 2906.981])
  1336. # REV / 7.00E+12 0 22824.669/
  1337. # Reaction 71
  1338. reaction('NC7H16 + HO2 => NC7H15 + H2O2', [6.000000e+12, 0.0, 19534.197])
  1339. # REV / 6.00E+12 0 8800.42/
  1340. # Reaction 72
  1341. reaction('NC7H15 + O2 => NC7H15OO', [9.000000e+12, 0.0, 0.0])
  1342. # Reaction 73
  1343. reaction('NC7H15OO => NC7H15 + O2', [1.250000e+15, 0.0, 33510.8])
  1344. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1345. # NC7H15OO<=>NC7H14OOH 1.56E+12 0 21350.315 !AC 1.2e11
  1346. # !REV / 1.000E+11 0 11000/
  1347. # Reaction 74
  1348. reaction('NC7H15OO <=> NC7H14OOH', [1.200000e+11, 0.0, 21350.315])
  1349. # REV / 1.000E+11 0 11000/
  1350. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1351. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1352. # NC7H14OOH+O2=OONC7H14OOH 8.0E+13 0 0 !AC 10e12
  1353. # REV / 4.44E+10 0 22957.798/
  1354. # Reaction 75
  1355. reaction('NC7H14OOH + O2 => OONC7H14OOH', [1.000000e+13, 0.0, 0.0])
  1356. # Reaction 76
  1357. reaction('OONC7H14OOH => NC7H14OOH + O2', [4.440000e+10, 0.0, 22957.798])
  1358. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1359. # Reaction 77
  1360. reaction('OONC7H14OOH => NC7KET + OH', [2.000000e+11, 0.0, 18345.971])
  1361. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1362. # NC7KET=>OH+CH2O+NC5H11CO 3.6E+16 0 3.90E+04 !AC was 0.4e16
  1363. # Reaction 78
  1364. reaction('NC7KET => OH + CH2O + NC5H11CO', [4.000000e+15, 0.0, 39000.0])
  1365. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1366. # Reaction 79
  1367. reaction('NC5H11CO + O2 => IC3H7 + C2H3 + CO + HO2', [3.160000e+13, 0.0, 10000.0])
  1368. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1369. # NC7H15OO=NC7H14+HO2 1.08E+13 0 2.80E+04
  1370. # !REV / 14.00E+09 0 7.52E+03/
  1371. # !PLOG /20 5.4E+12 0 2.80E+04 /
  1372. # !PLOG /40 5.4E+12 0 2.80E+04 /
  1373. # Test_160 by Yang Li-----------------------------------------------------------------------------------!
  1374. # NC7H15OO=NC7H14+HO2 5.4E+12 0 2.80E+04
  1375. # !REV / 14.00E+09 0 7.52E+03/
  1376. # !PLOG /20 5.4E+12 0 2.80E+04 /
  1377. # !PLOG /40 5.4E+12 0 2.80E+04 /
  1378. # Reaction 80
  1379. reaction('NC7H15OO <=> NC7H14 + HO2', [2.800000e+12, 0.0, 28000.0])
  1380. # REV / 14.00E+09 0 7.52E+03/
  1381. # PLOG /20 5.4E+12 0 2.80E+04 /
  1382. # PLOG /40 5.4E+12 0 2.80E+04 /
  1383. # Test_160 by Yang Li-----------------------------------------------------------------------------------!
  1384. # Test_43 by Yang Li-----------------------------------------------------------------------------------!
  1385. # Reaction 81
  1386. reaction('NC7H14 + O2 => C3H6 + C2H5 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0])
  1387. # Test_158 by Yang Li-----------------------------------------------------------------------------------!
  1388. # NC7H15=>C3H6+C2H5+C2H4 1.20E+11 0 28728.046
  1389. # Reaction 82
  1390. reaction('NC7H15 => C3H6 + C2H5 + C2H4', [5.000000e+08, 0.0, 10000.0])
  1391. # Test_158 by Yang Li-----------------------------------------------------------------------------------!
  1392. # IC8 reduced
  1393. # Reaction 83
  1394. reaction('IC8H18 + HO2 => C8H17 + H2O2', [5.000000e+13, 0.0, 18740.0])
  1395. # Reaction 84
  1396. reaction('C8H17 + H2O2 => IC8H18 + HO2', [5.000000e+12, 0.0, 10400.0])
  1397. # 2.5e13 0 18.74e3 !AC 3e13
  1398. # Reaction 85
  1399. reaction('IC8H18 + O2 => C8H17 + HO2', [1.000000e+14, 0.0, 50271.0])
  1400. # Reaction 86
  1401. reaction('C8H17 + HO2 => IC8H18 + O2', [2.000000e+12, 0.0, 1475.0])
  1402. # Reaction 87
  1403. reaction('IC8H18 + OH => C8H17 + H2O', [1.460000e+08, 2.03, 0.0])
  1404. # Reaction 88
  1405. reaction('C8H17 + H2O => IC8H18 + OH', [5.000000e+15, 0.0, 25650.0])
  1406. # AC was 16.26e6
  1407. # Test_105 by Yang Li-----------------------------------------------------------------------------------!Based on 95
  1408. # C8H17=>IC3H7+C3H6+C2H4 1E+18 -1.27 29700.0
  1409. # Reaction 89
  1410. reaction('C8H17 => IC3H7 + C3H6 + C2H4', [3.000000e+13, -1.27, 10000.0])
  1411. # Test_105 by Yang Li-----------------------------------------------------------------------------------!
  1412. # Reaction 90
  1413. reaction('C8H17 + O2 => C8H17O2', [2.500000e+12, 0.0, 465.0])
  1414. # Reaction 91
  1415. reaction('C8H17O2 => C8H17 + O2', [2.500000e+15, 0.0, 31300.0])
  1416. # For Stiffness by Yang Li
  1417. # C8H17O2<=>C8H16OOH 2.86E+11 1.23 2.2E+04
  1418. # Reaction 92
  1419. reaction('C8H17O2 => C8H16OOH', [2.860000e+10, 1.23, 22000.0])
  1420. # Reaction 93
  1421. reaction('C8H16OOH => C8H17O2', [1.372338e+08, 1.2849540893983, 6835.5605796388])
  1422. # Test_3 by Yang Li-----------------------------------------------------------------------------------!
  1423. # C8H17O2<=>C8H16+HO2 2.9E+14 0.00 2.8056E+04
  1424. # PLOG /10 5.69e+14 0 2.6056e+04 / !AC 0.80e14
  1425. # PLOG /20 2.09e+14 0 2.6056e+04 / !AC 2.0e14
  1426. # PLOG /40 2.92e+14 0 2.6056e+04 / !AC 3.5e14
  1427. # PLOG /100 4.44e+14 0 2.6056e+04 / !AC 8.0e14
  1428. # Reaction 94
  1429. pdep_arrhenius('C8H17O2 <=> C8H16 + HO2',
  1430. [(10.0, 'atm'), 2.000000e+14, 0.0, 26056.0],
  1431. [(20.0, 'atm'), 2.500000e+14, 0.0, 26056.0],
  1432. [(40.0, 'atm'), 3.500000e+14, 0.0, 26056.0])
  1433. # Test_3 by Yang Li-----------------------------------------------------------------------------------!
  1434. # For Stiffness by Yang Li
  1435. # C8H16OOH+O2<=>C8H16OOH-O2 8.00E+14 0 0
  1436. # REV/7.14E+14 0 3.39E+04/
  1437. # Reaction 95
  1438. reaction('C8H16OOH + O2 => C8H16OOH-O2', [3.000000e+14, 0.0, 0.0])
  1439. # Reaction 96
  1440. reaction('C8H16OOH-O2 => C8H16OOH + O2', [2.000000e+15, 0.0, 33900.0])
  1441. # Reaction 97
  1442. reaction('C8H16OOH-O2 <=> IC8KET + OH', [2.530000e+12, 0.0, 26000.0])
  1443. # AC 2.53E12
  1444. # Reaction 98
  1445. reaction('C8H16 + O2 => IC3H7 + CH4 + C2H2 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0])
  1446. # Reaction 99
  1447. reaction('IC8KET => CH2O + CH3 + OH + C4H8-1 + CH2CO', [1.000000e+16, 0.0, 41600.0])
  1448. # !!!start of Aramco 2.0
  1449. # Reaction 100
  1450. three_body_reaction('H2 + M <=> H + H + M', [4.577000e+19, -1.4, 104400.0],
  1451. efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0')
  1452. # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1453. # Reaction 101
  1454. reaction('H2 + O <=> H + OH', [5.080000e+04, 2.67, 6292.0])
  1455. # \AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) !
  1456. # Reaction 102
  1457. reaction('H2 + OH <=> H + H2O', [4.380000e+13, 0.0, 6990.0])
  1458. # \AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !\COMMENT
  1459. # Reaction 103
  1460. three_body_reaction('O + O + M <=> O2 + M', [6.165000e+15, -0.5, 0.0],
  1461. efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0')
  1462. # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1463. # Reaction 104
  1464. reaction('O2 + H <=> O + OH', [1.040000e+14, 0.0, 15286.0])
  1465. # \AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309?16 !
  1466. # Reaction 105
  1467. three_body_reaction('H + OH + M <=> H2O + M', [3.500000e+22, -2.0, 0.0],
  1468. efficiencies='CH4:2.0 H2:0.73 H2O:3.65')
  1469. # \AUTHOR: AK !\REF: LI IJCK 36: 566?75, 2004 !
  1470. # Reaction 106
  1471. reaction('O + H2O <=> OH + OH', [6.700000e+07, 1.704, 14986.8])
  1472. # \AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) !
  1473. # Reaction 107
  1474. three_body_reaction('O + H + M <=> OH + M', [4.714000e+18, -1.0, 0.0],
  1475. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.5 H2O:12.0')
  1476. # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1477. # ______________________________________________________________________________
  1478. # \REACTIONCLASS: \DEACTIVATION
  1479. # ______________________________________________________________________________
  1480. # Reaction 108
  1481. falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)',
  1482. kf=[2.000000e+12, 0.9, 48749.0],
  1483. kf0=[2.490000e+24, -2.3, 48749.0],
  1484. efficiencies='CO:2.8 CO2:1.6 H2:3.7 H2O:7.65 H2O2:7.7 O2:1.2',
  1485. falloff=Troe(A=0.43, T3=1e-30, T1=1e+30))
  1486. # \AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!
  1487. # Reaction 109
  1488. reaction('H2O2 + H <=> H2O + OH', [2.410000e+13, 0.0, 3970.0])
  1489. # \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1490. # Reaction 110
  1491. reaction('H2O2 + H <=> H2 + HO2', [2.150000e+10, 1.0, 6000.0])
  1492. # \AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 !
  1493. # Reaction 111
  1494. reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0])
  1495. # \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1496. # Reaction 112
  1497. reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 318.0],
  1498. options='duplicate')
  1499. # \AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 !
  1500. # Reaction 113
  1501. reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7269.0],
  1502. options='duplicate')
  1503. # Reaction 114
  1504. reaction('HO2 + H <=> OH + OH', [7.079000e+13, 0.0, 295.0])
  1505. # \AUTHOR: KPS !\REF: NOT A CLUE WHAT REFERENCE IS HERE AS MECHANISM IS A MESS !
  1506. # Reaction 115
  1507. reaction('HO2 + H <=> H2 + O2', [1.140200e+10, 1.0827, 553.78])
  1508. # \AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 !
  1509. # Reaction 116
  1510. reaction('HO2 + O <=> OH + O2', [3.250000e+13, 0.0, 0.0])
  1511. # \AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
  1512. # Reaction 117
  1513. reaction('OH + HO2 <=> H2O + O2', [7.000000e+12, 0.0, -1092.96],
  1514. options='duplicate')
  1515. # \AUTHOR: ?? !\REF: hong pci 2013 1015C !
  1516. # Reaction 118
  1517. reaction('OH + HO2 <=> H2O + O2', [4.500000e+14, 0.0, 10929.6],
  1518. options='duplicate')
  1519. # Reaction 119
  1520. reaction('HO2 + HO2 <=> H2O2 + O2', [1.000000e+14, 0.0, 11040.8832],
  1521. options='duplicate')
  1522. # \AUTHOR: AK !\REF: hong pci 2013, kapel 2002 !
  1523. # Reaction 120
  1524. reaction('HO2 + HO2 <=> H2O2 + O2', [1.900000e+11, 0.0, -1408.9248],
  1525. options='duplicate')
  1526. # ______________________________________________________________________________
  1527. # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
  1528. # ______________________________________________________________________________
  1529. # Reaction 121
  1530. falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)',
  1531. kf=[4.650000e+12, 0.44, 0.0],
  1532. kf0=[1.737000e+19, -1.23, 0.0],
  1533. efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:1.3 H2O:10.0',
  1534. falloff=Troe(A=0.67, T3=1e-30, T1=1e+30, T2=1e+30))
  1535. # \AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, otherwise lead to error in flame extinction simulation
  1536. # H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: BATES ET AL. PCCP 3 (2001) 2337-2342 !
  1537. # LOW/ 6.810E+018 -1.200 0.0/
  1538. # TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/
  1539. # H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: ?? NOT WELL DEFINED IN MECHANISM?! !
  1540. # LOW/ 9.192E+018 -1.200 0.0/
  1541. # TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/
  1542. # Reaction 122
  1543. falloff_reaction('CO + O (+ M) <=> CO2 (+ M)',
  1544. kf=[1.362000e+10, 0.0, 2384.0],
  1545. kf0=[1.173000e+24, -2.79, 4191.0],
  1546. efficiencies='CO:1.75 CO2:3.6 H2:2.0 H2O:12.0')
  1547. # \AUTHOR: ?? !\REF: MEULLER 99 * 0.76
  1548. # ______________________________________________________________________________
  1549. # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
  1550. # ______________________________________________________________________________
  1551. # Reaction 123
  1552. reaction('CO + OH <=> CO2 + H', [7.015000e+04, 2.053, -355.7],
  1553. options='duplicate')
  1554. # \AUTHOR: ?? !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. !
  1555. # Reaction 124
  1556. reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.8],
  1557. options='duplicate')
  1558. # ______________________________________________________________________________
  1559. # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA
  1560. # ______________________________________________________________________________
  1561. # Reaction 125
  1562. reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17940.0])
  1563. # \AUTHOR: ?? !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 !
  1564. # ______________________________________________________________________________
  1565. # \REACTIONCLASS: \R+O2 \A \N \EA
  1566. # ______________________________________________________________________________
  1567. # Reaction 126
  1568. reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0])
  1569. # \AUTHOR: ?? !\REF: 86TSA/ HAM * 0.44 !
  1570. # ==============================================================================
  1571. # \SUBSPECIES: \CO2
  1572. # ==============================================================================
  1573. # _____________________________________________________________________________
  1574. # \REACTIONCLASS: \RADICAL_ADIDTION\H
  1575. # ______________________________________________________________________________
  1576. # ==============================================================================
  1577. # \ENDSUBSPECIES: \CO2
  1578. # ==============================================================================
  1579. # ==============================================================================
  1580. # \SUBSPECIES: \HOCO
  1581. # ==============================================================================
  1582. # Reaction 127
  1583. falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)',
  1584. kf=[1.270000e+16, -0.63, 383.0],
  1585. kf0=[2.477000e+33, -4.76, 2440.0],
  1586. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1587. falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0))
  1588. # \AUTHOR: ?? !\REF: GRI MECHANISM !1.270E+016 -0.630 383.0
  1589. # 2.477E+033 -4.760 2440.0
  1590. # ______________________________________________________________________________
  1591. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  1592. # ______________________________________________________________________________
  1593. # Reaction 128
  1594. reaction('CH4 + H <=> CH3 + H2', [6.140000e+05, 2.5, 9587.0])
  1595. # \AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) !
  1596. # Reaction 129
  1597. reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8600.0])
  1598. # \AUTHOR: !\REF: !REF:GRI 3.0 !
  1599. # Reaction 130
  1600. reaction('CH4 + OH <=> CH3 + H2O', [5.830000e+04, 2.6, 2190.0])
  1601. # \AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE !
  1602. # Reaction 131
  1603. reaction('CH4 + HO2 <=> CH3 + H2O2', [1.130000e+01, 3.74, 21010.0])
  1604. # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !
  1605. # DC CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 !\AUTHOR: !\REF: NEW FIT FROM HJC !
  1606. # Reaction 132
  1607. reaction('CH3 + HO2 <=> CH4 + O2', [1.160000e+05, 2.23, -3022.0])
  1608. # \AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 !
  1609. # ______________________________________________________________________________
  1610. # \REACTIONCLASS: \RADICAL_ADDITION\CH2 \A \N \EA
  1611. # ______________________________________________________________________________
  1612. # Reaction 133
  1613. reaction('CH4 + CH2 <=> CH3 + CH3', [2.460000e+06, 2.0, 8270.0])
  1614. # \AUTHOR: !\REF: GRI 3.0 !
  1615. # ==============================================================================
  1616. # \SUBSPECIES: \CH2(S)
  1617. # ==============================================================================
  1618. # ______________________________________________________________________________
  1619. # \REACTIONCLASS: \DEACTIVATION \A \N \EA
  1620. # ______________________________________________________________________________
  1621. # ______________________________________________________________________________
  1622. # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA
  1623. # ______________________________________________________________________________
  1624. # ==============================================================================
  1625. # \ENDSUBSPECIES: \CH2(S)
  1626. # ==============================================================================
  1627. # ==============================================================================
  1628. # \SUBSPECIES: \CH2
  1629. # ==============================================================================
  1630. # Reaction 134
  1631. falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)',
  1632. kf=[2.500000e+16, -0.8, 0.0],
  1633. kf0=[3.200000e+27, -3.14, 1230.0],
  1634. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1635. falloff=Troe(A=0.68, T3=78.0, T1=1995.0, T2=5590.0))
  1636. # \AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 !
  1637. # ______________________________________________________________________________
  1638. # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA
  1639. # ______________________________________________________________________________
  1640. # Reaction 135
  1641. reaction('CH2 + O2 <=> HCO + OH', [1.060000e+13, 0.0, 1500.0])
  1642. # \AUTHOR: !\REF: GRI 3.0 !
  1643. # Reaction 136
  1644. reaction('CH2 + O2 => CO2 + H + H', [2.640000e+12, 0.0, 1500.0])
  1645. # \AUTHOR: !\REF: GRI 3.0 !
  1646. # Reaction 137
  1647. reaction('CH2 + O => CO + H + H', [5.000000e+13, 0.0, 0.0])
  1648. # \AUTHOR: !\REF: GRI 3.0 !
  1649. # Reaction 138
  1650. reaction('CH2 + H <=> CH + H2', [3.000000e+13, 0.0, 0.0])
  1651. # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !
  1652. # Reaction 139
  1653. reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0])
  1654. # \AUTHOR: !\REF: GRI 3.0 !
  1655. # ______________________________________________________________________________
  1656. # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA
  1657. # ______________________________________________________________________________
  1658. # Reaction 140
  1659. reaction('CH + O2 <=> HCO + O', [3.300000e+13, 0.0, 0.0])
  1660. # \AUTHOR: !\REF: GRI 3.0 !
  1661. # Reaction 141
  1662. reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0])
  1663. # \AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) !
  1664. # Reaction 142
  1665. reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0])
  1666. # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !
  1667. # Reaction 143
  1668. reaction('CH + H2O <=> H + CH2O', [1.774000e+16, -1.22, 23.8])
  1669. # \AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) !
  1670. # Reaction 144
  1671. reaction('CH + CO2 <=> HCO + CO', [1.700000e+12, 0.0, 685.0])
  1672. # \AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 !
  1673. # Reaction 145
  1674. falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)',
  1675. kf=[7.812000e+09, 0.9, 0.0],
  1676. kf0=[6.850000e+24, -3.0, 0.0],
  1677. falloff=Troe(A=0.6, T3=1000.0, T1=70.0, T2=1700.0))
  1678. # \AUTHOR: ?? !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. !
  1679. # Reaction 146
  1680. reaction('CH3 + O2 <=> CH3O + O', [7.546000e+12, 0.0, 28320.0])
  1681. # \AUTHOR: ?? !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !
  1682. # Reaction 147
  1683. reaction('CH3 + O2 <=> CH2O + OH', [2.641000e+00, 3.283, 8105.0])
  1684. # \AUTHOR: ?? !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN !
  1685. # Reaction 148
  1686. reaction('CH3 + O <=> CH2O + H', [5.540000e+13, 0.05, -136.0])
  1687. # \AUTHOR: !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !
  1688. # Reaction 149
  1689. pdep_arrhenius('CH3 + OH <=> CH2O + H2',
  1690. [(0.01, 'atm'), 3.502000e+05, 1.441, -3244.0],
  1691. [(0.1, 'atm'), 8.854000e+05, 1.327, -2975.0],
  1692. [(1.0, 'atm'), 1.650000e+07, 0.973, -2010.0],
  1693. [(10.0, 'atm'), 5.374000e+09, 0.287, 280.0],
  1694. [(100.0, 'atm'), 9.494000e+18, -2.199, 9769.0])
  1695. # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !
  1696. # Reaction 150
  1697. pdep_arrhenius('CH3 + OH <=> CH2OH + H',
  1698. [(0.01, 'atm'), 1.621000e+10, 0.965, 3214.0],
  1699. [(0.1, 'atm'), 1.807000e+10, 0.95, 3247.0],
  1700. [(1.0, 'atm'), 4.686000e+10, 0.833, 3566.0],
  1701. [(10.0, 'atm'), 1.525000e+13, 0.134, 5641.0],
  1702. [(100.0, 'atm'), 3.590000e+14, -0.186, 8601.0])
  1703. # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !
  1704. # Reaction 151
  1705. pdep_arrhenius('CH3 + OH <=> H + CH3O',
  1706. [(0.01, 'atm'), 1.186000e+09, 1.016, 11940.0],
  1707. [(0.1, 'atm'), 1.188000e+09, 1.016, 11940.0],
  1708. [(1.0, 'atm'), 1.230000e+09, 1.011, 11950.0],
  1709. [(10.0, 'atm'), 1.798000e+09, 0.965, 12060.0],
  1710. [(100.0, 'atm'), 5.242000e+10, 0.551, 13070.0])
  1711. # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !
  1712. # Reaction 152
  1713. reaction('CH3 + OH <=> CH2 + H2O', [4.293000e+04, 2.568, 3997.8])
  1714. # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !
  1715. # ______________________________________________________________________________
  1716. # \REACTIONCLASS: \R+HO2 \A \N \EA
  1717. # ______________________________________________________________________________
  1718. # Reaction 153
  1719. reaction('CH3 + HO2 <=> CH3O + OH', [1.000000e+12, 0.269, -687.5])
  1720. # \AUTHOR: ?? !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 !
  1721. # ==============================================================================
  1722. # \ENDSUBSPECIES: \CH3
  1723. # ==============================================================================
  1724. # ==============================================================================
  1725. # \SUBSPECIES: \CH3O2
  1726. # ==============================================================================
  1727. # ______________________________________________________________________________
  1728. # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA
  1729. # ______________________________________________________________________________
  1730. # Reaction 154
  1731. reaction('CH3O2 + O <=> CH3O + O2', [3.600000e+13, 0.0, 0.0])
  1732. # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !
  1733. # Reaction 155
  1734. reaction('CH3O2 + H <=> CH3O + OH', [9.600000e+13, 0.0, 0.0])
  1735. # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !
  1736. # Reaction 156
  1737. reaction('CH3O2 + OH <=> CH3OH + O2', [6.000000e+13, 0.0, 0.0])
  1738. # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !
  1739. # DC CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 !\AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) !
  1740. # DC CH3O2+H2O2<=>CH3O2H+HO2 2.410E+012 0.000 9936.0 !\AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) !
  1741. # Reaction 157
  1742. reaction('CH3O2 + CH3 <=> CH3O + CH3O', [5.080000e+12, 0.0, -1411.0])
  1743. # \AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) !
  1744. # Reaction 158
  1745. reaction('CH3O2 + CH3O2 => CH2O + CH3OH + O2', [3.110000e+14, -1.61, -1051.0])
  1746. # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !
  1747. # Reaction 159
  1748. reaction('CH3O2 + CH3O2 => O2 + CH3O + CH3O', [1.400000e+16, -1.61, 1860.0])
  1749. # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !
  1750. # ______________________________________________________________________________
  1751. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  1752. # ______________________________________________________________________________
  1753. # DC H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !
  1754. # DC CH3O2H<=>CH3O+OH 6.310E+014 0.000 42300.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !
  1755. # \REACTIONCLASS: \UNIMOL \A \N \EA
  1756. # ______________________________________________________________________________
  1757. # Reaction 160
  1758. falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)',
  1759. kf=[2.084000e+18, -0.615, 92540.6],
  1760. kf0=[1.500000e+43, -6.995, 97992.2],
  1761. falloff=Troe(A=-0.4748, T3=35580.0, T1=1116.0, T2=9023.0))
  1762. # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !
  1763. # Reaction 161
  1764. falloff_reaction('CH3OH (+ M) <=> CH2OH + H (+ M)',
  1765. kf=[7.896000e-03, 5.038, 84467.4],
  1766. kf0=[3.390000e+42, -7.244, 105230.3],
  1767. falloff=Troe(A=-73.91, T3=37050.0, T1=41500.0, T2=5220.0))
  1768. # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !
  1769. # ______________________________________________________________________________
  1770. # \REACTIONCLASS: \RH_R_ABSTRACTIONS \A \N \EA
  1771. # ______________________________________________________________________________
  1772. # Reaction 162
  1773. reaction('CH3OH + H <=> CH3O + H2', [1.990000e+05, 2.56, 10300.0])
  1774. # \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !
  1775. # Reaction 163
  1776. reaction('CH3OH + H <=> CH2OH + H2', [3.070000e+05, 2.55, 5440.0])
  1777. # \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !
  1778. # Reaction 164
  1779. reaction('CH3OH + O <=> CH3O + OH', [3.880000e+04, 2.5, 3080.0])
  1780. # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!
  1781. # Reaction 165
  1782. reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.0])
  1783. # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !
  1784. # Reaction 166
  1785. reaction('CH3OH + OH <=> CH3O + H2O', [1.500000e+02, 3.03, -763.0])
  1786. # \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !
  1787. # Reaction 167
  1788. reaction('CH3OH + OH <=> CH2OH + H2O', [3.080000e+04, 2.65, -806.7])
  1789. # \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !
  1790. # CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !
  1791. # Reaction 168
  1792. reaction('CH3OH + O2 <=> CH3O + HO2', [3.580000e+04, 2.27, 42764.5])
  1793. # \AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357
  1794. # Reaction 169
  1795. reaction('CH3OH + O2 <=> CH2OH + HO2', [3.580000e+05, 2.27, 42764.5])
  1796. # \AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 !
  1797. # CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !\AUTHOR: !\REF: CURRAN ESTIMATE !
  1798. # Reaction 170
  1799. reaction('CH3OH + HO2 <=> CH3O + H2O2', [1.220000e+12, 0.0, 20070.7])
  1800. # \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !
  1801. # Reaction 171
  1802. reaction('CH3OH + HO2 <=> CH2OH + H2O2', [3.260000e+13, 0.0, 18782.2])
  1803. # \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !
  1804. # CH3OH+CH3<=>CH3O+CH4 1.440E+001 3.100 6935.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!
  1805. # CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !
  1806. # Reaction 172
  1807. reaction('CH3OH + CH3 <=> CH2OH + CH4', [2.130000e-01, 3.953, 7055.1])
  1808. # \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !
  1809. # Reaction 173
  1810. reaction('CH3OH + CH3 <=> CH3O + CH4', [3.220000e+03, 2.425, 8579.5])
  1811. # \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !
  1812. # Reaction 174
  1813. reaction('CH3OH + HCO <=> CH2OH + CH2O', [9.630000e+03, 2.9, 13110.0])
  1814. # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !
  1815. # Reaction 175
  1816. reaction('CH3OH + CH3O <=> CH2OH + CH3OH', [3.000000e+11, 0.0, 4074.0])
  1817. # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !
  1818. # DC CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)
  1819. # ==============================================================================
  1820. # \SUBSPECIES: \CH2OH
  1821. # ==============================================================================
  1822. # ______________________________________________________________________________
  1823. # \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA
  1824. # ______________________________________________________________________________
  1825. # Reaction 176
  1826. reaction('CH2OH + O2 <=> CH2O + HO2', [1.510000e+15, -1.0, 0.0],
  1827. options='duplicate')
  1828. # \AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). !
  1829. # Reaction 177
  1830. reaction('CH2OH + O2 <=> CH2O + HO2', [2.410000e+14, 0.0, 5017.0],
  1831. options='duplicate')
  1832. # Reaction 178
  1833. reaction('CH2OH + H <=> CH2O + H2', [6.000000e+12, 0.0, 0.0])
  1834. # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !
  1835. # Reaction 179
  1836. reaction('CH2OH + HO2 <=> CH2O + H2O2', [1.200000e+13, 0.0, 0.0])
  1837. # \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !
  1838. # Reaction 180
  1839. reaction('CH2OH + HCO <=> CH2O + CH2O', [1.800000e+14, 0.0, 0.0])
  1840. # \AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) !
  1841. # Reaction 181
  1842. reaction('CH2OH + HCO <=> CH3OH + CO', [1.000000e+13, 0.0, 0.0])
  1843. # \AUTHOR: !\REF: !
  1844. # Reaction 182
  1845. reaction('CH2OH + CH3O <=> CH2O + CH3OH', [2.400000e+13, 0.0, 0.0])
  1846. # \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !
  1847. # Reaction 183
  1848. reaction('CH2OH + OH <=> H2O + CH2O', [2.400000e+13, 0.0, 0.0])
  1849. # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !
  1850. # Reaction 184
  1851. reaction('CH2OH + O <=> OH + CH2O', [4.200000e+13, 0.0, 0.0])
  1852. # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !
  1853. # Reaction 185
  1854. reaction('CH2OH + CH2OH <=> CH2O + CH3OH', [3.000000e+12, 0.0, 0.0])
  1855. # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)
  1856. # ______________________________________________________________________________
  1857. # \REACTIONCLASS: \R+HO2 \A \N \EA
  1858. # ______________________________________________________________________________
  1859. # ==============================================================================
  1860. # \ENDSUBSPECIES: \CH2OH
  1861. # ==============================================================================
  1862. # ==============================================================================
  1863. # \SUBSPECIES: \CH3O
  1864. # ==============================================================================
  1865. # ______________________________________________________________________________
  1866. # \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA
  1867. # ______________________________________________________________________________
  1868. # Reaction 186
  1869. reaction('CH3O + O2 <=> CH2O + HO2', [4.380000e-19, 9.5, -5501.0])
  1870. # \AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) !
  1871. # Reaction 187
  1872. reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0])
  1873. # \AUTHOR: !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM !
  1874. # Reaction 188
  1875. reaction('CH3O + HO2 <=> CH2O + H2O2', [3.010000e+11, 0.0, 0.0])
  1876. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1877. # Reaction 189
  1878. reaction('CH3O + CH3 <=> CH2O + CH4', [1.200000e+13, 0.0, 0.0])
  1879. # \AUTHOR: !\REF: WARNING: NO REFERENCE !
  1880. # Reaction 190
  1881. reaction('CH3O + CH3O <=> CH3OH + CH2O', [6.030000e+13, 0.0, 0.0])
  1882. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1883. # ==============================================================================
  1884. # \ENDSUBSPECIES: \CH3O
  1885. # ==============================================================================
  1886. # ==============================================================================
  1887. # \SUBSPECIES: \HCOH
  1888. # ==============================================================================
  1889. # ______________________________________________________________________________
  1890. # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA
  1891. # ______________________________________________________________________________
  1892. # \REACTIONCLASS: \UNIMOL \A \N \EA
  1893. # ______________________________________________________________________________
  1894. # Reaction 191
  1895. falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)',
  1896. kf=[1.090000e+12, 0.48, -260.0],
  1897. kf0=[1.350000e+24, -2.57, 1425.0],
  1898. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1899. falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0))
  1900. # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
  1901. # Reaction 192
  1902. falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)',
  1903. kf=[4.300000e+07, 1.5, 79600.0],
  1904. kf0=[5.070000e+27, -3.42, 84348.0],
  1905. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1906. falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0))
  1907. # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
  1908. # ______________________________________________________________________________
  1909. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  1910. # ______________________________________________________________________________
  1911. # Reaction 193
  1912. reaction('CH2O + O2 <=> HCO + HO2', [8.070000e+15, 0.0, 53420.0])
  1913. # \AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !
  1914. # Reaction 194
  1915. reaction('CH2O + O <=> HCO + OH', [6.260000e+09, 1.15, 2260.0])
  1916. # \AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE !
  1917. # Reaction 195
  1918. reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2740.0])
  1919. # \AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285 !
  1920. # Reaction 196
  1921. reaction('CH2O + OH <=> HCO + H2O', [7.820000e+04, 1.63, -1055.0])
  1922. # \AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). !7.820E+007 1.630 -1055.0 tuned
  1923. # Reaction 197
  1924. reaction('CH2O + HO2 <=> HCO + H2O2', [1.880000e+04, 2.7, 11520.0])
  1925. # \AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005 !
  1926. # Reaction 198
  1927. reaction('CH2O + CH3 <=> HCO + CH4', [3.830000e+01, 3.36, 4312.0])
  1928. # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 !
  1929. # Reaction 199
  1930. reaction('CH2O + CH3O <=> HCO + CH3OH', [6.620000e+11, 0.0, 2294.0])
  1931. # \AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). !
  1932. # DC CH2O+CH3O2<=>HCO+CH3O2H 1.990E+012 0.000 11660.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1933. # ______________________________________________________________________________
  1934. # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
  1935. # ______________________________________________________________________________
  1936. # Reaction 200
  1937. three_body_reaction('HCO + M <=> H + CO + M', [5.700000e+11, 0.66, 14870.0],
  1938. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
  1939. # \AUTHOR: !\REF: LI ET AL. IJCK 2007 !
  1940. # ______________________________________________________________________________
  1941. # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
  1942. # ______________________________________________________________________________
  1943. # Reaction 201
  1944. reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 410.0])
  1945. # \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) ! !
  1946. # Reaction 202
  1947. reaction('HCO + O <=> CO + OH', [3.020000e+13, 0.0, 0.0])
  1948. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1949. # Reaction 203
  1950. reaction('HCO + H <=> CO + H2', [7.340000e+13, 0.0, 0.0])
  1951. # \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) !
  1952. # Reaction 204
  1953. reaction('HCO + OH <=> CO + H2O', [3.011000e+13, 0.0, 0.0])
  1954. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1955. # Reaction 205
  1956. reaction('HCO + CH3 <=> CH4 + CO', [2.650000e+13, 0.0, 0.0])
  1957. # \AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) !
  1958. # Reaction 206
  1959. reaction('HCO + HCO <=> CH2O + CO', [1.800000e+13, 0.0, 0.0])
  1960. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1961. # ______________________________________________________________________________
  1962. # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA
  1963. # ______________________________________________________________________________
  1964. # Reaction 207
  1965. reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0])
  1966. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1967. # Reaction 208
  1968. reaction('HCO + HO2 => CO2 + H + OH', [3.000000e+13, 0.0, 0.0])
  1969. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1970. # Reaction 209
  1971. reaction('HCO + HCO => H2 + CO + CO', [3.000000e+12, 0.0, 0.0])
  1972. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  1973. # ______________________________________________________________________________
  1974. # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
  1975. # ______________________________________________________________________________
  1976. # Reaction 210
  1977. falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)',
  1978. kf=[5.400000e+11, 0.454, 3600.0],
  1979. kf0=[1.270000e+32, -4.82, 6530.0],
  1980. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1981. falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0))
  1982. # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000
  1983. # Reaction 211
  1984. falloff_reaction('CH3O (+ M) <=> CH2O + H (+ M)',
  1985. kf=[6.800000e+13, 0.0, 26170.0],
  1986. kf0=[1.867000e+25, -3.0, 24307.0],
  1987. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  1988. falloff=Troe(A=0.9, T3=2500.0, T1=1300.0, T2=1e+99))
  1989. # \AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001).
  1990. # ______________________________________________________________________________
  1991. # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
  1992. # ______________________________________________________________________________
  1993. # ______________________________________________________________________________
  1994. # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA
  1995. # ______________________________________________________________________________
  1996. # ______________________________________________________________________________
  1997. # \REACTIONCLASS: \R+O2 \A \N \EA
  1998. # ______________________________________________________________________________
  1999. # ==============================================================================
  2000. # \SUBSPECIES: \HOCHO
  2001. # ==============================================================================
  2002. # ______________________________________________________________________________
  2003. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2004. # ______________________________________________________________________________
  2005. # DC! HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !
  2006. # DC! HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !
  2007. # ______________________________________________________________________________
  2008. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2009. # ______________________________________________________________________________
  2010. # ______________________________________________________________________________
  2011. # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA
  2012. # ______________________________________________________________________________
  2013. # DC!HOCHO+H=>H2+CO2+H 4.240E+006 2.100 4868.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
  2014. # DC!HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
  2015. # DC!HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
  2016. # DC!HOCHO+OH=>H2O+CO2+H 2.620E+006 2.060 916.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
  2017. # DC!HOCHO+OH=>H2O+CO+OH 1.850E+007 1.510 -962.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
  2018. # DC!HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
  2019. # DC!HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
  2020. # ______________________________________________________________________________
  2021. # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
  2022. # ______________________________________________________________________________
  2023. # DC CH3+CH3(+M)<=>C2H6(+M) 2.277E+015 -0.690 174.9 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !
  2024. # DC LOW/ 8.054E+031 -3.750 981.6/
  2025. # DC TROE/ 0.000E+000 5.700E+002 1.000E+030 1.000E+030/
  2026. # DC H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/
  2027. # DC C2H5+H(+M)<=>C2H6(+M) 5.210E+017 -0.990 1580.0 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !
  2028. # DC LOW/ 1.990E+041 -7.080 6685.0/
  2029. # DC TROE/ 8.420E-001 1.250E+002 2.219E+003 6.882E+003/
  2030. # DC H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/
  2031. # ______________________________________________________________________________
  2032. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2033. # ______________________________________________________________________________
  2034. # DC C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !
  2035. # DC C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 !\AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) !
  2036. # DC C2H6+H<=>C2H5+H2 1.150E+008 1.900 7530.0 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !
  2037. # DC C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !
  2038. # DC C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !
  2039. # DC C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  2040. # DC C2H6+CH3<=>C2H5+CH4 5.550E-004 4.720 3231.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  2041. # DC C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  2042. # DC C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995?003 !
  2043. # ______________________________________________________________________________
  2044. # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA
  2045. # ______________________________________________________________________________
  2046. # Reaction 212
  2047. falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)',
  2048. kf=[9.569000e+08, 1.463, 1355.0],
  2049. kf0=[1.419000e+39, -6.642, 5769.0],
  2050. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  2051. falloff=Troe(A=-0.569, T3=299.0, T1=-9147.0, T2=152.4))
  2052. # \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !
  2053. # ______________________________________________________________________________
  2054. # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
  2055. # ______________________________________________________________________________
  2056. # Reaction 213
  2057. reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0])
  2058. # \AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 !
  2059. # Reaction 214
  2060. reaction('C2H4 + C2H4 <=> C2H5 + C2H3', [4.820000e+14, 0.0, 71530.0])
  2061. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  2062. # Reaction 215
  2063. reaction('C2H5 + CH3 <=> CH4 + C2H4', [1.180000e+04, 2.45, -2921.0])
  2064. # \AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) !
  2065. # ______________________________________________________________________________
  2066. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  2067. # ______________________________________________________________________________
  2068. # ______________________________________________________________________________
  2069. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  2070. # ______________________________________________________________________________
  2071. # Reaction 216
  2072. pdep_arrhenius('CH3 + CH3 <=> H + C2H5',
  2073. [(0.01, 'atm'), 4.740000e+12, 0.105, 10664.3],
  2074. [(0.1, 'atm'), 2.570000e+13, -0.096, 11406.1],
  2075. [(1.0, 'atm'), 3.100000e+14, -0.362, 13372.5],
  2076. [(10.0, 'atm'), 2.150000e+10, 0.885, 13532.5],
  2077. [(100.0, 'atm'), 1.032000e+02, 3.23, 11236.1])
  2078. # \AUTHOR: !\REF:STEWART ET AL C&F 1989 !
  2079. # ______________________________________________________________________________
  2080. # \REACTIONCLASS: \R+O2 \A \N \EA
  2081. # ______________________________________________________________________________
  2082. # Reaction 217
  2083. pdep_arrhenius('C2H5 + O2 <=> C2H4 + HO2',
  2084. [(0.04, 'atm'), 2.094000e+09, 0.49, -391.4],
  2085. [(1.0, 'atm'), 1.843000e+07, 1.13, -720.6],
  2086. [(10.0, 'atm'), 7.561000e+14, -1.01, 4749.0])
  2087. # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427!
  2088. # C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 !\AUTHOR: !\REF:
  2089. # DUP
  2090. # ______________________________________________________________________________
  2091. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2092. # ______________________________________________________________________________
  2093. # ==============================================================================
  2094. # \SUBSPECIES: \C2H5O2H
  2095. # ==============================================================================
  2096. # ______________________________________________________________________________
  2097. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2098. # ______________________________________________________________________________
  2099. # ______________________________________________________________________________
  2100. # \REACTIONCLASS: \KHP_DECOMP \A \N \EA
  2101. # ______________________________________________________________________________
  2102. # ==============================================================================
  2103. # \ENDSUBSPECIES: \C2H5O2H
  2104. # ==============================================================================
  2105. # ==============================================================================
  2106. # \SUBSPECIES: C2H4O1-2
  2107. # ==============================================================================
  2108. # ______________________________________________________________________________
  2109. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2110. # ______________________________________________________________________________
  2111. # ______________________________________________________________________________
  2112. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2113. # ______________________________________________________________________________
  2114. # ______________________________________________________________________________
  2115. # \REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA
  2116. # -------------------------------------------------------------------------------
  2117. # ==============================================================================
  2118. # \ENDSUBSPECIES: \C2H4O1-2
  2119. # ==============================================================================
  2120. # ------------------------------------------------------------------------------
  2121. # \ENDSUBMECH: \C2H6
  2122. # ------------------------------------------------------------------------------
  2123. # ------------------------------------------------------------------------------
  2124. # \SUBMECH: \C2H4
  2125. # \MECHCOMMENTS:
  2126. # \MECHWARNINGS:
  2127. # ------------------------------------------------------------------------------
  2128. # ______________________________________________________________________________
  2129. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2130. # ______________________________________________________________________________
  2131. # Reaction 218
  2132. falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)',
  2133. kf=[6.080000e+12, 0.27, 280.0],
  2134. kf0=[1.400000e+30, -3.86, 3320.0],
  2135. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  2136. falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0))
  2137. # \AUTHOR: !\REF:GRI 3.0 !
  2138. # ______________________________________________________________________________
  2139. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2140. # ______________________________________________________________________________
  2141. # Reaction 219
  2142. reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.1])
  2143. # \AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ !
  2144. # Reaction 220
  2145. reaction('C2H4 + H <=> C2H3 + H2', [5.070000e+07, 1.93, 12950.0])
  2146. # \AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) !
  2147. # Reaction 221
  2148. reaction('C2H4 + OH <=> C2H3 + H2O', [6.690000e+04, 2.745, 2215.5])
  2149. # \AUTHOR: !\REF: FROM STANFORD !2.23e4
  2150. # Reaction 222
  2151. reaction('C2H4 + CH3O <=> C2H3 + CH3OH', [1.200000e+11, 0.0, 6750.0])
  2152. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  2153. # DC C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !
  2154. # Reaction 223
  2155. reaction('C2H4 + CH3 <=> C2H3 + CH4', [9.760000e+02, 2.947, 15148.0],
  2156. options='duplicate')
  2157. # \AUTHOR: !\REF: WARNING REFERENCE UNCLEAR !
  2158. # Reaction 224
  2159. reaction('C2H4 + CH3 <=> C2H3 + CH4', [8.130000e-05, 4.417, 8835.8],
  2160. options='duplicate')
  2161. # ______________________________________________________________________________
  2162. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  2163. # ______________________________________________________________________________
  2164. # Reaction 225
  2165. reaction('C2H4 + O <=> CH3 + HCO', [7.453000e+06, 1.88, 183.0])
  2166. # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !
  2167. # DC C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !
  2168. # Reaction 226
  2169. reaction('CH + CH4 <=> C2H4 + H', [6.000000e+13, 0.0, 0.0])
  2170. # \AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). !
  2171. # ______________________________________________________________________________
  2172. # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
  2173. # ______________________________________________________________________________
  2174. # Reaction 227
  2175. pdep_arrhenius('C2H4 + OH <=> CH3 + CH2O',
  2176. [(0.01, 'atm'), 5.350000e+00, 2.92, -1732.7],
  2177. [(0.025, 'atm'), 3.190000e+01, 2.71, -1172.3],
  2178. [(0.1, 'atm'), 5.550000e+02, 2.36, -180.8],
  2179. [(1.0, 'atm'), 1.780000e+05, 1.68, 2060.5],
  2180. [(10.0, 'atm'), 2.370000e+09, 0.56, 6006.7],
  2181. [(100.0, 'atm'), 2.760000e+13, -0.5, 11455.1])
  2182. # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !
  2183. # ______________________________________________________________________________
  2184. # \REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO \A \N \EA
  2185. # ______________________________________________________________________________
  2186. # ==============================================================================
  2187. # \SUBSPECIES: \C2H3
  2188. # ==============================================================================
  2189. # ______________________________________________________________________________
  2190. # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA
  2191. # ______________________________________________________________________________
  2192. # Reaction 228
  2193. falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)',
  2194. kf=[1.710000e+10, 1.266, 2709.0],
  2195. kf0=[6.346000e+31, -4.664, 3780.0],
  2196. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  2197. falloff=Troe(A=0.788, T3=-10200.0, T1=1e-30))
  2198. # \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !
  2199. # ______________________________________________________________________________
  2200. # \REACTIONCLASS: \R+O2 \A \N \EA
  2201. # ______________________________________________________________________________
  2202. # DC C2H3+O2<=>CH2CHO+O 1.76E+12 0.15 4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2203. # DC PLOG/1.000E-02 7.88E+20 -2.67 6742.0/
  2204. # DC PLOG/1.000E-01 7.72E+20 -2.67 6713.0/
  2205. # DC PLOG/3.160E-01 9.87E+20 -2.7 6724.0/
  2206. # DC PLOG/1.000E+00 7.10E+20 -2.65 6489.0/
  2207. # DC PLOG/3.160E+00 4.50E+20 -2.53 6406.0/
  2208. # DC PLOG/1.000E+01 1.76E+23 -3.22 8697.0/
  2209. # DC PLOG/3.160E+01 3.14E+25 -3.77 11530.0/
  2210. # DC PLOG/1.000E+02 1.02E+26 -3.8 13910.0/
  2211. # DC DUP
  2212. # DC C2H3+O2<=>CH2CHO+O 1.76E+12 0.15 4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2213. # DC PLOG/1.000E-02 1.36E+10 0.62 -277.6/
  2214. # DC PLOG/1.000E-01 1.42E+10 0.62 -247.7/
  2215. # DC PLOG/3.160E-01 1.66E+10 0.6 -162.5/
  2216. # DC PLOG/1.000E+00 2.02E+10 0.58 38.4/
  2217. # DC PLOG/3.160E+00 9.75E+09 0.67 248.0/
  2218. # DC PLOG/1.000E+01 7.34E+09 0.72 778.1/
  2219. # DC PLOG/3.160E+01 1.57E+09 0.92 1219.0/
  2220. # DC PLOG/1.000E+02 7.85E+07 1.28 1401.0/
  2221. # DC DUP
  2222. # Reaction 229
  2223. pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2',
  2224. [(0.01, 'atm'), 1.080000e+07, 1.28, 3322.0],
  2225. [(0.1, 'atm'), 7.750000e+06, 1.33, 3216.0],
  2226. [(0.316, 'atm'), 1.210000e+07, 1.27, 3311.0],
  2227. [(1.0, 'atm'), 2.150000e+07, 1.19, 3367.0],
  2228. [(3.16, 'atm'), 1.130000e+08, 1.0, 3695.0],
  2229. [(10.0, 'atm'), 1.310000e+11, 0.12, 5872.0],
  2230. [(31.6, 'atm'), 1.190000e+09, 0.82, 5617.0],
  2231. [(100.0, 'atm'), 1.060000e+17, -1.45, 12230.0],
  2232. options='duplicate')
  2233. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2234. # Reaction 230
  2235. pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2',
  2236. [(0.01, 'atm'), 4.760000e+01, 2.75, -796.4],
  2237. [(0.1, 'atm'), 5.160000e+01, 2.73, -768.3],
  2238. [(0.316, 'atm'), 5.550000e+01, 2.73, -658.5],
  2239. [(1.0, 'atm'), 4.600000e+01, 2.76, -492.8],
  2240. [(3.16, 'atm'), 3.750000e+00, 3.07, -601.0],
  2241. [(10.0, 'atm'), 5.480000e+00, 3.07, 85.7],
  2242. [(31.6, 'atm'), 4.470000e+08, 0.0, 955.0],
  2243. [(100.0, 'atm'), 2.020000e+01, 2.94, 1847.0],
  2244. options='duplicate')
  2245. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2246. # \DUP\PDEPP
  2247. # Reaction 231
  2248. pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH',
  2249. [(0.01, 'atm'), 8.660000e+02, 2.41, 6061.0],
  2250. [(0.1, 'atm'), 8.910000e+02, 2.41, 6078.0],
  2251. [(0.316, 'atm'), 9.430000e+02, 2.4, 6112.0],
  2252. [(1.0, 'atm'), 1.060000e+03, 2.39, 6180.0],
  2253. [(3.16, 'atm'), 1.090000e+03, 2.38, 6179.0],
  2254. [(10.0, 'atm'), 1.390000e+03, 2.36, 6074.0],
  2255. [(31.6, 'atm'), 2.490000e+06, 1.42, 8480.0],
  2256. [(100.0, 'atm'), 1.660000e+10, 0.36, 12010.0],
  2257. options='duplicate')
  2258. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2259. # Reaction 232
  2260. pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH',
  2261. [(0.01, 'atm'), 1.820000e-01, 3.12, 1331.0],
  2262. [(0.1, 'atm'), 2.070000e-01, 3.11, 1383.0],
  2263. [(0.316, 'atm'), 2.710000e-01, 3.08, 1496.0],
  2264. [(1.0, 'atm'), 5.260000e-01, 3.01, 1777.0],
  2265. [(3.16, 'atm'), 1.370000e+00, 2.9, 2225.0],
  2266. [(10.0, 'atm'), 4.190000e-01, 2.93, 2052.0],
  2267. [(31.6, 'atm'), 1.190000e-04, 4.21, 2043.0],
  2268. [(100.0, 'atm'), 1.300000e-03, 3.97, 3414.0],
  2269. options='duplicate')
  2270. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2271. # Reaction 233
  2272. pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO',
  2273. [(0.01, 'atm'), 2.490000e+36, -7.6, 12640.0],
  2274. [(0.1, 'atm'), 2.430000e+36, -7.6, 12610.0],
  2275. [(0.316, 'atm'), 1.950000e+36, -7.57, 12490.0],
  2276. [(1.0, 'atm'), 2.730000e+35, -7.32, 11820.0],
  2277. [(3.16, 'atm'), 1.430000e+36, -7.47, 12460.0],
  2278. [(10.0, 'atm'), 5.180000e+35, -7.2, 13430.0],
  2279. [(31.6, 'atm'), 3.190000e+20, -2.57, 5578.0],
  2280. [(100.0, 'atm'), 2.730000e+33, -6.28, 16000.0],
  2281. options='duplicate')
  2282. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2283. # Reaction 234
  2284. pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO',
  2285. [(0.01, 'atm'), 4.540000e+15, -1.28, 515.3],
  2286. [(0.1, 'atm'), 4.590000e+15, -1.28, 513.0],
  2287. [(0.316, 'atm'), 4.810000e+15, -1.29, 520.6],
  2288. [(1.0, 'atm'), 6.080000e+15, -1.31, 645.7],
  2289. [(3.16, 'atm'), 9.450000e+15, -1.36, 1066.0],
  2290. [(10.0, 'atm'), 2.560000e+15, -1.18, 1429.0],
  2291. [(31.6, 'atm'), 1.030000e+69, -19.23, 14760.0],
  2292. [(100.0, 'atm'), 4.210000e+10, 0.19, 830.6],
  2293. options='duplicate')
  2294. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2295. # Reaction 235
  2296. pdep_arrhenius('C2H3 + O2 => CH2O + H + CO',
  2297. [(0.01, 'atm'), 5.820000e+36, -7.6, 12640.0],
  2298. [(0.1, 'atm'), 5.660000e+36, -7.6, 12610.0],
  2299. [(0.316, 'atm'), 4.550000e+36, -7.57, 12490.0],
  2300. [(1.0, 'atm'), 6.360000e+35, -7.32, 11820.0],
  2301. [(3.16, 'atm'), 3.350000e+36, -7.47, 12460.0],
  2302. [(10.0, 'atm'), 1.210000e+36, -7.2, 13430.0],
  2303. [(31.6, 'atm'), 7.430000e+20, -2.57, 5578.0],
  2304. [(100.0, 'atm'), 6.360000e+33, -6.28, 16000.0],
  2305. options='duplicate')
  2306. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2307. # Reaction 236
  2308. pdep_arrhenius('C2H3 + O2 => CH2O + H + CO',
  2309. [(0.01, 'atm'), 1.060000e+16, -1.28, 515.3],
  2310. [(0.1, 'atm'), 1.070000e+16, -1.28, 513.0],
  2311. [(0.316, 'atm'), 1.130000e+16, -1.29, 520.6],
  2312. [(1.0, 'atm'), 1.420000e+16, -1.31, 645.7],
  2313. [(3.16, 'atm'), 2.200000e+16, -1.36, 1066.0],
  2314. [(10.0, 'atm'), 5.980000e+15, -1.18, 1429.0],
  2315. [(31.6, 'atm'), 2.390000e+69, -19.23, 14760.0],
  2316. [(100.0, 'atm'), 9.810000e+10, 0.19, 830.6],
  2317. options='duplicate')
  2318. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2319. # Reaction 237
  2320. pdep_arrhenius('C2H3 + O2 <=> CO + CH3O',
  2321. [(0.01, 'atm'), 8.190000e+18, -2.66, 3201.0],
  2322. [(0.1, 'atm'), 4.060000e+14, -1.32, 885.8],
  2323. [(0.316, 'atm'), 4.340000e+14, -1.33, 900.6],
  2324. [(1.0, 'atm'), 1.030000e+11, -0.33, -747.8],
  2325. [(3.16, 'atm'), 1.890000e+12, -3.0, -8995.0],
  2326. [(10.0, 'atm'), 1.930000e+24, -5.63, 1.8],
  2327. [(31.6, 'atm'), 1.100000e+18, -2.22, 5178.0],
  2328. [(100.0, 'atm'), 5.790000e+32, -6.45, 16810.0],
  2329. options='duplicate')
  2330. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2331. # Reaction 238
  2332. pdep_arrhenius('C2H3 + O2 <=> CO + CH3O',
  2333. [(0.01, 'atm'), 1.290000e+09, 0.18, -1717.0],
  2334. [(0.1, 'atm'), 5.990000e+11, -2.93, -9564.0],
  2335. [(0.316, 'atm'), 2.910000e+11, -2.93, -10120.0],
  2336. [(1.0, 'atm'), 5.770000e+21, -3.54, 4772.0],
  2337. [(3.16, 'atm'), 4.990000e+15, -1.62, 1849.0],
  2338. [(10.0, 'atm'), 9.330000e+16, -1.96, 3324.0],
  2339. [(31.6, 'atm'), 1.020000e+72, -20.69, 15860.0],
  2340. [(100.0, 'atm'), 1.100000e+09, 0.31, 1024.0],
  2341. options='duplicate')
  2342. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2343. # Reaction 239
  2344. pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3',
  2345. [(0.01, 'atm'), 2.370000e+35, -7.76, 12630.0],
  2346. [(0.1, 'atm'), 1.730000e+35, -7.72, 12520.0],
  2347. [(0.316, 'atm'), 4.470000e+34, -7.55, 12140.0],
  2348. [(1.0, 'atm'), 7.250000e+31, -6.7, 10440.0],
  2349. [(3.16, 'atm'), 3.630000e+35, -7.75, 12830.0],
  2350. [(10.0, 'atm'), 2.090000e+35, -7.53, 14050.0],
  2351. [(31.6, 'atm'), 3.840000e+18, -2.44, 5408.0],
  2352. [(100.0, 'atm'), 1.210000e+32, -6.32, 16190.0],
  2353. options='duplicate')
  2354. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2355. # Reaction 240
  2356. pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3',
  2357. [(0.01, 'atm'), 6.270000e+13, -1.16, 406.3],
  2358. [(0.1, 'atm'), 6.240000e+13, -1.16, 401.4],
  2359. [(0.316, 'atm'), 6.120000e+13, -1.16, 397.0],
  2360. [(1.0, 'atm'), 5.320000e+13, -1.14, 446.7],
  2361. [(3.16, 'atm'), 1.450000e+14, -1.26, 987.7],
  2362. [(10.0, 'atm'), 5.020000e+13, -1.11, 1409.0],
  2363. [(31.6, 'atm'), 1.400000e+70, -20.11, 15430.0],
  2364. [(100.0, 'atm'), 9.210000e+08, 0.25, 855.3],
  2365. options='duplicate')
  2366. # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
  2367. # PLOG/1.000E+02 -1.07E+04 1.33 15620.0/
  2368. # PLOG/1.000E+02 1.16E-07 4.81 12010.0/
  2369. # ______________________________________________________________________________
  2370. # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
  2371. # ______________________________________________________________________________
  2372. # Reaction 241
  2373. reaction('C2H3 + H <=> C2H2 + H2', [1.700000e+14, 0.0, 0.0])
  2374. # \AUTHOR: !\REF:86TSA/ HAM !
  2375. # Reaction 242
  2376. reaction('C2H3 + OH <=> C2H2 + H2O', [3.011000e+13, 0.0, 0.0])
  2377. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  2378. # Reaction 243
  2379. reaction('C2H3 + CH3 <=> CH4 + C2H2', [3.920000e+11, 0.0, 0.0])
  2380. # \AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !
  2381. # Reaction 244
  2382. reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0])
  2383. # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
  2384. # ==============================================================================
  2385. # \ENDSUBSPECIES: \C2H3
  2386. # ==============================================================================
  2387. # ------------------------------------------------------------------------------
  2388. # \ENDSUBMECH: \C2H4
  2389. # ------------------------------------------------------------------------------
  2390. # ------------------------------------------------------------------------------
  2391. # \SUBMECH: \C2H2
  2392. # \MECHCOMMENTS:
  2393. # \MECHWARNINGS:
  2394. # ------------------------------------------------------------------------------
  2395. # ______________________________________________________________________________
  2396. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2397. # ______________________________________________________________________________
  2398. # ______________________________________________________________________________
  2399. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  2400. # ______________________________________________________________________________
  2401. # Reaction 245
  2402. reaction('C2H2 + O <=> CH2 + CO', [7.395000e+08, 1.28, 2472.0])
  2403. # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !
  2404. # Reaction 246
  2405. reaction('C2H2 + O <=> HCCO + H', [2.958000e+09, 1.28, 2472.0])
  2406. # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !
  2407. # Reaction 247
  2408. reaction('C2H2 + HO2 <=> CH2CO + OH', [6.030000e+09, 0.0, 7949.0])
  2409. # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !
  2410. # Reaction 248
  2411. reaction('C2H2 + HCO <=> C2H3 + CO', [1.000000e+07, 2.0, 6000.0])
  2412. # \AUTHOR: !\REF:GRI 3.0 AND USC II !
  2413. # ______________________________________________________________________________
  2414. # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
  2415. # ______________________________________________________________________________
  2416. # Reaction 249
  2417. pdep_arrhenius('C2H2 + OH <=> CH2CO + H',
  2418. [(0.01, 'atm'), 1.578000e+03, 2.56, -844.5],
  2419. [(0.025, 'atm'), 1.518000e+04, 2.28, -292.1],
  2420. [(0.1, 'atm'), 3.017000e+05, 1.92, 598.1],
  2421. [(1.0, 'atm'), 7.528000e+06, 1.55, 2106.0],
  2422. [(10.0, 'atm'), 5.101000e+06, 1.65, 3400.0],
  2423. [(100.0, 'atm'), 1.457000e+04, 2.45, 4477.0])
  2424. # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !
  2425. # Reaction 250
  2426. pdep_arrhenius('C2H2 + OH <=> CH3 + CO',
  2427. [(0.01, 'atm'), 4.757000e+05, 1.68, -329.8],
  2428. [(0.025, 'atm'), 4.372000e+06, 1.4, 226.5],
  2429. [(0.1, 'atm'), 7.648000e+07, 1.05, 1115.0],
  2430. [(1.0, 'atm'), 1.277000e+09, 0.73, 2579.0],
  2431. [(10.0, 'atm'), 4.312000e+08, 0.92, 3736.0],
  2432. [(100.0, 'atm'), 8.250000e+05, 1.77, 4697.0])
  2433. # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !
  2434. # ==============================================================================
  2435. # \SUBSPECIES: \C2H
  2436. # ==============================================================================
  2437. # ==============================================================================
  2438. # \SUBSPECIES: \C2H
  2439. # ==============================================================================
  2440. # ------------------------------------------------------------------------------
  2441. # \ENDSUBMECH: C2H2
  2442. # ------------------------------------------------------------------------------
  2443. # ------------------------------------------------------------------------------
  2444. # \SUBMECH: \CH3CHO
  2445. # \MECHCOMMENTS:
  2446. # \MECHWARNINGS:
  2447. # ------------------------------------------------------------------------------
  2448. # ______________________________________________________________________________
  2449. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2450. # ______________________________________________________________________________
  2451. # ______________________________________________________________________________
  2452. # \REACTIONCLASS: \RH_ABSTRACTION \A \N \EA
  2453. # ______________________________________________________________________________
  2454. # ______________________________________________________________________________
  2455. # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
  2456. # ______________________________________________________________________________
  2457. # ==============================================================================
  2458. # \SUBSPECIES: \CH3CO
  2459. # ==============================================================================
  2460. # ______________________________________________________________________________
  2461. # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
  2462. # ______________________________________________________________________________
  2463. # Reaction 251
  2464. falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)',
  2465. kf=[1.070000e+12, 0.63, 16900.0],
  2466. kf0=[5.650000e+18, -0.97, 14600.0],
  2467. falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0))
  2468. # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !
  2469. # Reaction 252
  2470. falloff_reaction('CH3CO (+ M) <=> CH2CO + H (+ M)',
  2471. kf=[9.413000e+07, 1.917, 44987.2],
  2472. kf0=[1.516000e+51, -10.27, 55390.0],
  2473. falloff=Troe(A=0.6009, T3=8103000000.0, T1=667.7, T2=5000000000.0))
  2474. # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781
  2475. # ______________________________________________________________________________
  2476. # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
  2477. # ______________________________________________________________________________
  2478. # Reaction 253
  2479. reaction('CH3CO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0])
  2480. # \AUTHOR: !\REF:ESTIMATE !
  2481. # Reaction 254
  2482. reaction('CH3CO + O <=> CH2CO + OH', [2.000000e+13, 0.0, 0.0])
  2483. # \AUTHOR: !\REF:ESTIMATE !
  2484. # Reaction 255
  2485. reaction('CH3CO + CH3 <=> CH2CO + CH4', [5.000000e+13, 0.0, 0.0])
  2486. # \AUTHOR: !\REF:ESTIMATE !
  2487. # ______________________________________________________________________________
  2488. # \REACTIONCLASS: \R+O2 \A \N \EA
  2489. # ______________________________________________________________________________
  2490. # ==============================================================================
  2491. # \ENDSUBSPECIES: \CH3CO
  2492. # ==============================================================================
  2493. # ==============================================================================
  2494. # \SUBSPECIES: \C2H3OH
  2495. # ==============================================================================
  2496. # ______________________________________________________________________________
  2497. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2498. # ______________________________________________________________________________
  2499. # ______________________________________________________________________________
  2500. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2501. # ______________________________________________________________________________
  2502. # ______________________________________________________________________________
  2503. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  2504. # ______________________________________________________________________________
  2505. # ==============================================================================
  2506. # \ENDSUBSPECIES: \C2H3OH
  2507. # ==============================================================================
  2508. # ==============================================================================
  2509. # \SUBSPECIES: CH2CHO
  2510. # ==============================================================================
  2511. # ______________________________________________________________________________
  2512. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  2513. # ______________________________________________________________________________
  2514. # DC CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !
  2515. # DC LOW/ 6.000E+029 -3.800 43423.9/
  2516. # DC TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/
  2517. # DC CH2CHO(+M)<=>CH3+CO(+M) 2.930E+012 0.290 40300.0 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !
  2518. # DC LOW/ 9.520E+033 -5.070 41300.0/
  2519. # DC TROE/ 7.130E-017 1.150E+003 4.990E+009 1.790E+009/
  2520. # ==============================================================================
  2521. # \ENDSUBSPECIES: \CH2CHO
  2522. # ==============================================================================
  2523. # ==============================================================================
  2524. # \SUBSPECIES: \CH3CO3H
  2525. # ==============================================================================
  2526. # ______________________________________________________________________________
  2527. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2528. # ______________________________________________________________________________
  2529. # ______________________________________________________________________________
  2530. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2531. # ______________________________________________________________________________
  2532. # ______________________________________________________________________________
  2533. # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
  2534. # ______________________________________________________________________________
  2535. # ______________________________________________________________________________
  2536. # \REACTIONCLASS: \R+O2 \A \N \EA
  2537. # ______________________________________________________________________________
  2538. # DC CH2CHO+O2<=>CH2CO+HO2 1.880E+005 2.370 23730.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !
  2539. # DC PLOG/ 0.0100 1.880E+005 2.370 23730.0/
  2540. # DC PLOG/ 0.1000 1.880E+005 2.370 27370.0/
  2541. # DC PLOG/ 1.0000 2.510E+005 2.330 23800.0/
  2542. # DC PLOG/ 10.0000 7.050E+007 1.630 25290.0/
  2543. # DC CH2CHO+O2=>CH2O+CO+OH 2.680E+017 -1.840 6530.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !
  2544. # DC PLOG/ 0.0100 2.680E+017 -1.840 6530.0/
  2545. # DC PLOG/ 0.1000 1.520E+020 -2.580 8980.0/
  2546. # DC PLOG/ 1.0000 1.650E+019 -2.220 10340.0/
  2547. # DC PLOG/ 10.0000 8.953E+013 -0.600 10120.0/
  2548. # ==============================================================================
  2549. # \ENDSUBSPECIES: \CH3CO3H
  2550. # ==============================================================================
  2551. # ------------------------------------------------------------------------------
  2552. # \ENDSUBMECH: \CH3CHO
  2553. # ------------------------------------------------------------------------------
  2554. # ------------------------------------------------------------------------------
  2555. # \SUBMECH: \CH2CO
  2556. # \MECHCOMMENTS:
  2557. # \MECHWARNINGS:
  2558. # ------------------------------------------------------------------------------
  2559. # Reaction 256
  2560. falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)',
  2561. kf=[8.100000e+11, 0.0, 0.0],
  2562. kf0=[2.690000e+33, -5.11, 7095.0],
  2563. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  2564. falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0))
  2565. # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
  2566. # ______________________________________________________________________________
  2567. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2568. # ______________________________________________________________________________
  2569. # Reaction 257
  2570. reaction('CH2CO + H <=> HCCO + H2', [1.401000e+15, -0.171, 8783.2])
  2571. # \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !
  2572. # Reaction 258
  2573. reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0])
  2574. # \AUTHOR: !\REF:WKM ESTIMATE !
  2575. # Reaction 259
  2576. reaction('CH2CO + OH <=> HCCO + H2O', [1.000000e+13, 0.0, 2000.0])
  2577. # \AUTHOR: !\REF:WKM ESTIMATE !
  2578. # ______________________________________________________________________________
  2579. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  2580. # ______________________________________________________________________________
  2581. # Reaction 260
  2582. reaction('CH2CO + H <=> CH3 + CO', [7.704000e+13, -0.171, 4183.2])
  2583. # \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !
  2584. # Reaction 261
  2585. reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0])
  2586. # \AUTHOR: !\REF:REG 2.11 !
  2587. # Reaction 262
  2588. reaction('CH2CO + O <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0])
  2589. # \AUTHOR: !\REF:CURRAN ESTIMATE !
  2590. # Reaction 263
  2591. reaction('CH2CO + OH <=> CH2OH + CO', [2.000000e+12, 0.0, -1010.0])
  2592. # \AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. !
  2593. # Reaction 264
  2594. reaction('CH2CO + CH3 <=> C2H5 + CO', [4.769000e+04, 2.312, 9468.0])
  2595. # \AUTHOR: !\REF:WKM CALCULATION !
  2596. # ______________________________________________________________________________
  2597. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  2598. # ______________________________________________________________________________
  2599. # Reaction 265
  2600. reaction('HCCO + OH => H2 + CO + CO', [1.000000e+14, 0.0, 0.0])
  2601. # \AUTHOR: !\REF:WKM CALCULATION !
  2602. # Reaction 266
  2603. reaction('HCCO + O => H + CO + CO', [8.000000e+13, 0.0, 0.0])
  2604. # \AUTHOR: !\REF:WKM CALCULATION !
  2605. # ==============================================================================
  2606. # \SUBSPECIES: \HCCO
  2607. # ==============================================================================
  2608. # ______________________________________________________________________________
  2609. # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
  2610. # ______________________________________________________________________________
  2611. # Reaction 267
  2612. three_body_reaction('CH + CO + M <=> HCCO + M', [7.570000e+22, -1.9, 0.0])
  2613. # \AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 !
  2614. # ______________________________________________________________________________
  2615. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  2616. # ______________________________________________________________________________
  2617. # Reaction 268
  2618. reaction('HCCO + O2 => OH + CO + CO', [1.910000e+11, -0.02, 1020.0])
  2619. # \AUTHOR: !\REF:KLIPPENSTEIN 2002 !
  2620. # Reaction 269
  2621. reaction('HCCO + O2 => CO2 + CO + H', [4.780000e+12, -0.142, 1150.0])
  2622. # \AUTHOR: !\REF:KLIPPENSTEIN 2002 !
  2623. # Reaction 270
  2624. reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0])
  2625. # \AUTHOR: !\REF:REG 2.11 !
  2626. # ==============================================================================
  2627. # \ENDSUBSPECIES: \HCCO
  2628. # ==============================================================================
  2629. # ------------------------------------------------------------------------------
  2630. # \ENDSUBMECH: \CH2CO
  2631. # ------------------------------------------------------------------------------
  2632. # ------------------------------------------------------------------------------
  2633. # \SUBMECH: \C2H5OH
  2634. # \MECHCOMMENTS:
  2635. # \MECHWARNINGS: KPS, 30/07/2015, LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL/P-DEPENDENT KINETICS
  2636. # ------------------------------------------------------------------------------
  2637. # ______________________________________________________________________________
  2638. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2639. # ______________________________________________________________________________
  2640. # ______________________________________________________________________________
  2641. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2642. # ______________________________________________________________________________
  2643. # ______________________________________________________________________________
  2644. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  2645. # ______________________________________________________________________________
  2646. # ______________________________________________________________________________
  2647. # \REACTIONCLASS: \R+O2 \A \N \EA
  2648. # ______________________________________________________________________________
  2649. # ------------------------------------------------------------------------------
  2650. # \ENDSUBMECH: C2H5OH
  2651. # ------------------------------------------------------------------------------
  2652. # ------------------------------------------------------------------------------
  2653. # \SUBMECH: \CH3OCH3
  2654. # \MECHCOMMENTS:
  2655. # \MECHWARNINGS:
  2656. # ------------------------------------------------------------------------------
  2657. # ______________________________________________________________________________
  2658. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2659. # ______________________________________________________________________________
  2660. # ______________________________________________________________________________
  2661. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2662. # ______________________________________________________________________________
  2663. # ______________________________________________________________________________
  2664. # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
  2665. # ______________________________________________________________________________
  2666. # ______________________________________________________________________________
  2667. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  2668. # ______________________________________________________________________________
  2669. # ______________________________________________________________________________
  2670. # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA
  2671. # ______________________________________________________________________________
  2672. # ______________________________________________________________________________
  2673. # \REACTIONCLASS: \QOOH_O2 \A \N \EA
  2674. # ______________________________________________________________________________
  2675. # ______________________________________________________________________________
  2676. # \REACTIONCLASS: \RO2_RO2_PRODUCTS \A \N \EA
  2677. # ______________________________________________________________________________
  2678. # ==============================================================================
  2679. # \SUBSPECIES: \CH3OCH2O2H
  2680. # ==============================================================================
  2681. # ==============================================================================
  2682. # \ENDSUBSPECIES: \CH3OCH2O2H
  2683. # ==============================================================================
  2684. # ==============================================================================
  2685. # \SUBSPECIES: \HO2CH2OCHO
  2686. # ==============================================================================
  2687. # ______________________________________________________________________________
  2688. # \REACTIONCLASS: \KHP_UNIMOL \A \N \EA
  2689. # ______________________________________________________________________________
  2690. # ==============================================================================
  2691. # \ENDSUBSPECIES: \HO2CH2OCHO
  2692. # ==============================================================================
  2693. # ==============================================================================
  2694. # \SUBSPECIES: \OCH2OCHO
  2695. # ==============================================================================
  2696. # ==============================================================================
  2697. # \ENDSUBSPECIES: \OCH2OCHO
  2698. # ==============================================================================
  2699. # ==============================================================================
  2700. # \SUBSPECIES: \CH3OCH2O
  2701. # ==============================================================================
  2702. # ==============================================================================
  2703. # \ENDSUBSPECIES: \CH3OCH2O
  2704. # ==============================================================================
  2705. # ------------------------------------------------------------------------------
  2706. # \ENDSUBMECH: \CH3OCH3
  2707. # ------------------------------------------------------------------------------
  2708. # ------------------------------------------------------------------------------
  2709. # \SUBMECH: \CH3OCHO
  2710. # \MECHCOMMENTS:
  2711. # \MECHWARNINGS: KPS, 30/07/2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE
  2712. # ------------------------------------------------------------------------------
  2713. # ______________________________________________________________________________
  2714. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2715. # ______________________________________________________________________________
  2716. # Reaction 271
  2717. reaction('CH3O + HCO <=> CH3OH + CO', [9.000000e+13, 0.0, 0.0])
  2718. # \AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. !
  2719. # ______________________________________________________________________________
  2720. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2721. # ______________________________________________________________________________
  2722. # ______________________________________________________________________________
  2723. # \REACTIONCLASS: \RADICAL DECOMPOSITION \A \N \EA
  2724. # ______________________________________________________________________________
  2725. # ______________________________________________________________________________
  2726. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2727. # ______________________________________________________________________________
  2728. # ______________________________________________________________________________
  2729. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2730. # ______________________________________________________________________________
  2731. # ______________________________________________________________________________
  2732. # \REACTIONCLASS: \R_R_RECOMBIN \A \N \EA
  2733. # ______________________________________________________________________________
  2734. # Reaction 272
  2735. reaction('IC3H7 + H <=> C2H5 + CH3', [2.000000e+13, 0.0, 0.0])
  2736. # \AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST !
  2737. # Reaction 273
  2738. reaction('IC3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0])
  2739. # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !
  2740. # DC IC3H7+O<=>CH3COCH3+H 4.818E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !
  2741. # ______________________________________________________________________________
  2742. # \REACTIONCLASS: \R+RO2 \A \N \EA
  2743. # ______________________________________________________________________________
  2744. # ==============================================================================
  2745. # \SUBSPECIES: \NC3H7O
  2746. # ==============================================================================
  2747. # ______________________________________________________________________________
  2748. # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
  2749. # ______________________________________________________________________________
  2750. # ==============================================================================
  2751. # \ENDSUBSPECIES: \NC3H7O
  2752. # ==============================================================================
  2753. # ==============================================================================
  2754. # \SUBSPECIES: \IC3H7O
  2755. # ==============================================================================
  2756. # ______________________________________________________________________________
  2757. # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
  2758. # ______________________________________________________________________________
  2759. # ______________________________________________________________________________
  2760. # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA
  2761. # ______________________________________________________________________________
  2762. # ==============================================================================
  2763. # \ENDSUBSPECIES: \IC3H7O
  2764. # ==============================================================================
  2765. # ______________________________________________________________________________
  2766. # \REACTIONCLASS: \R+O2 \A \N \EA
  2767. # ______________________________________________________________________________
  2768. # NC3H7+O2<=>C3H6+HO2 3.000E-019 0.000 3000.0 !\AUTHOR: !\REF:REF:CURRAN INC. INT J CHEM KINET 38: 250?75, 2006 !
  2769. # IC3H7+O2<=>IC3H7O2 1.0E11 0.0 0.0 !\AUTHOR: !nour
  2770. # PLOG/ 0.01 7.33e+005 1.33 -6345.64/
  2771. # PLOG/ 0.1 2.24e+011 -0.105 -3697.87/
  2772. # PLOG/ 1 1.54e+018 -2.02 -498.567/
  2773. # PLOG/ 10 6.74e+027 -4.85 3779.82/
  2774. # PLOG/ 100 1.67e+029 -5.15 5036.45/
  2775. # ______________________________________________________________________________
  2776. # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA
  2777. # ______________________________________________________________________________
  2778. # IC3H7O2<=>C3H6+HO2 1.224E+09 1.28 30000 !\AUTHOR: !\REF: WARNING NO REFERENCE !nour
  2779. # ______________________________________________________________________________
  2780. # \REACTIONCLASS: \RO2_QOOH \A \N \EA
  2781. # ______________________________________________________________________________
  2782. # ______________________________________________________________________________
  2783. # \REACTIONCLASS: \QOOH_PRODUCTS \A \N \EA
  2784. # ______________________________________________________________________________
  2785. # ______________________________________________________________________________
  2786. # \REACTIONCLASS: \QOOH_O2_O2QOOH \A \N \EA
  2787. # ______________________________________________________________________________
  2788. # ______________________________________________________________________________
  2789. # \REACTIONCLASS: \O2QOOH_ISOMERISATION \A \N \EA
  2790. # ______________________________________________________________________________
  2791. # ______________________________________________________________________________
  2792. # \REACTIONCLASS: \O2QOOH_KHP \A \N \EA
  2793. # ______________________________________________________________________________
  2794. # ______________________________________________________________________________
  2795. # \REACTIONCLASS: \KHP_DECOMP \A \N \EA
  2796. # ______________________________________________________________________________
  2797. # ANALOGY TO IC4H7OOH DECOMPOSITION
  2798. # ==============================================================================
  2799. # \SUBSPECIES: \NC3H7O2H
  2800. # ==============================================================================
  2801. # ______________________________________________________________________________
  2802. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2803. # ______________________________________________________________________________
  2804. # ______________________________________________________________________________
  2805. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2806. # ______________________________________________________________________________
  2807. # ==============================================================================
  2808. # \ENDSUBSPECIES: \NC3H7O2H
  2809. # ==============================================================================
  2810. # ______________________________________________________________________________
  2811. # \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA
  2812. # ______________________________________________________________________________
  2813. # ==============================================================================
  2814. # \SUBSPECIES: \IC3H7O2H
  2815. # ==============================================================================
  2816. # ______________________________________________________________________________
  2817. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2818. # ______________________________________________________________________________
  2819. # ______________________________________________________________________________
  2820. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2821. # ______________________________________________________________________________
  2822. # ______________________________________________________________________________
  2823. # \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA
  2824. # ______________________________________________________________________________
  2825. # IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE !nour
  2826. # IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE !nour
  2827. # IC3H7O2+CH3<=>IC3H7O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour
  2828. # IC3H7O2+IC3H7<=>IC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour
  2829. # IC3H7O2+C3H5-A<=>IC3H7O+C3H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour
  2830. # ==============================================================================
  2831. # \ENDSUBSPECIES: \IC3H7O2H
  2832. # ==============================================================================
  2833. # ==============================================================================
  2834. # \SUBSPECIES: C3H6O1-2/C3H6O1-3
  2835. # ==============================================================================
  2836. # ______________________________________________________________________________
  2837. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2838. # ______________________________________________________________________________
  2839. # ______________________________________________________________________________
  2840. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  2841. # ______________________________________________________________________________
  2842. # ==============================================================================
  2843. # \ENDSUBSPECIES: C3H6O1-2/C3H6O1-3
  2844. # ==============================================================================
  2845. # ------------------------------------------------------------------------------
  2846. # \ENDSUBMECH: C3H8
  2847. # ------------------------------------------------------------------------------
  2848. # ------------------------------------------------------------------------------
  2849. # \SUBMECH: \C3H6
  2850. # \MECHCOMMENTS:
  2851. # \MECHWARNINGS:
  2852. # ------------------------------------------------------------------------------
  2853. # ______________________________________________________________________________
  2854. # \REACTIONCLASS: \UNIMOL \A \N \EA
  2855. # ______________________________________________________________________________
  2856. # C2H3+CH3(+M)<=>C3H6(+M) 2.500E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
  2857. # LOW/ 4.270E+058 -11.940 9769.8/
  2858. # TROE/ 1.750E-001 1.341E+003 6.000E+004 1.014E+004/
  2859. # Reaction 274
  2860. pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H',
  2861. [(0.01, 'atm'), 4.120000e+29, -4.95, 8000.0],
  2862. [(0.1, 'atm'), 4.860000e+30, -5.03, 11300.0],
  2863. [(1.0, 'atm'), 5.300000e+29, -4.57, 14400.0],
  2864. [(10.0, 'atm'), 1.320000e+30, -4.54, 19300.0],
  2865. [(100.0, 'atm'), 5.160000e+28, -4.03, 23800.0],
  2866. options='duplicate')
  2867. # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !
  2868. # Reaction 275
  2869. pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H',
  2870. [(0.01, 'atm'), 5.730000e+15, -0.77, 1195.9],
  2871. [(0.1, 'atm'), 2.060000e+13, -0.074, 1428.7],
  2872. [(1.0, 'atm'), 4.480000e+10, 0.6, 1421.6],
  2873. [(10.0, 'atm'), 4.100000e+06, 1.71, 1056.9],
  2874. [(100.0, 'atm'), 1.370000e-01, 3.91, -353.55],
  2875. options='duplicate')
  2876. # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !
  2877. # Reaction 276
  2878. pdep_arrhenius('C3H6 <=> C2H3 + CH3',
  2879. [(0.01, 'atm'), 1.880000e+78, -18.7, 130000.0],
  2880. [(0.1, 'atm'), 8.730000e+76, -17.9, 132000.0],
  2881. [(1.0, 'atm'), 5.800000e+75, -17.2, 134000.0],
  2882. [(10.0, 'atm'), 8.120000e+71, -15.8, 136000.0],
  2883. [(100.0, 'atm'), 2.150000e+64, -13.4, 135000.0])
  2884. # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
  2885. # dup
  2886. # C3H6<=>C2H3+CH3 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
  2887. # PLOG / +1.0000000E-002 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 /
  2888. # PLOG / +1.0000000E-001 +2.0000000E+060 -1.3700000E+001 +1.1489000E+005 /
  2889. # PLOG / +1.0000000E+000 +6.7000000E+054 -1.1800000E+001 +1.1384000E+005 /
  2890. # PLOG / +1.0000000E+001 +1.0600000E+047 -9.2700000E+000 +1.1151000E+005 /
  2891. # PLOG / +1.0000000E+002 +7.2900000E+038 -6.7000000E+000 +1.0874000E+005 /
  2892. # dup
  2893. # Reaction 277
  2894. pdep_arrhenius('C3H6 <=> C3H5-A + H',
  2895. [(0.01, 'atm'), 9.160000e+74, -17.6, 120000.0],
  2896. [(0.1, 'atm'), 1.730000e+70, -16.0, 120000.0],
  2897. [(1.0, 'atm'), 1.080000e+71, -15.9, 124860.0],
  2898. [(10.0, 'atm'), 6.400000e+65, -14.2, 125000.0],
  2899. [(100.0, 'atm'), 8.050000e+56, -11.5, 122000.0],
  2900. options='duplicate')
  2901. # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !
  2902. # 6.40E+65 -1.42E+01 1.25E+05
  2903. # 8.05E+56 -1.15E+01 1.22E+05
  2904. # Reaction 278
  2905. pdep_arrhenius('C3H6 <=> C3H5-A + H',
  2906. [(0.01, 'atm'), 2.980000e+54, -12.3, 101200.0],
  2907. [(0.1, 'atm'), 1.370000e+43, -8.87, 96365.0],
  2908. [(1.0, 'atm'), 6.280000e+42, -8.51, 98004.0],
  2909. [(10.0, 'atm'), 4.730000e+35, -6.26, 95644.0],
  2910. [(100.0, 'atm'), 4.340000e+28, -4.06, 93114.0],
  2911. options='duplicate')
  2912. # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !
  2913. # ______________________________________________________________________________
  2914. # \REACTIONCLASS: \RH_R_ABSTRACTION
  2915. # ______________________________________________________________________________
  2916. # Reaction 279
  2917. reaction('C3H6 + H <=> C3H5-A + H2', [3.644000e+05, 2.455, 4361.2])
  2918. # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !
  2919. # Reaction 280
  2920. reaction('C3H6 + O2 <=> C3H5-A + HO2', [5.960000e+19, -1.67, 46192.1])
  2921. # \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !
  2922. # Reaction 281
  2923. reaction('C3H6 + O <=> C3H5-A + OH', [1.050000e+11, 0.7, 5884.0])
  2924. # \AUTHOR: !\REF: ANALOGY WITH C2H4 !AC 5.240E+011 !
  2925. # Reaction 282
  2926. reaction('C3H6 + OH <=> C3H5-A + H2O', [7.430000e+05, 2.072, 1050.8])
  2927. # \AUTHOR: !\REF: WARNING: NO REFERENCE !AC 4.46E+006 !
  2928. # Reaction 283
  2929. reaction('C3H6 + HO2 <=> C3H5-A + H2O2', [3.070000e-02, 4.403, 13547.2])
  2930. # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !
  2931. # Reaction 284
  2932. reaction('C3H6 + CH3 <=> C3H5-A + CH4', [2.210000e+00, 3.5, 5675.0])
  2933. # \AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !
  2934. # Reaction 285
  2935. reaction('C3H6 + CH3O <=> C3H5-A + CH3OH', [8.400000e+10, 0.0, 2600.0])
  2936. # \AUTHOR: !\REF: BILL !
  2937. # DC C3H6+CH3O2<=>C3H5-A+CH3O2H 7.680E-002 4.403 13547.2 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !
  2938. # DC C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 !\AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !
  2939. # ______________________________________________________________________________
  2940. # \REACTIONCLASS: \R_ADDITION\O
  2941. # ______________________________________________________________________________
  2942. # C3H6+O<=>C2H5+HCO 7.450E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !
  2943. # C3H6+O=>CH2CO+CH3+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !
  2944. # ______________________________________________________________________________
  2945. # \REACTIONCLASS: \R_ADDITION\H
  2946. # ______________________________________________________________________________
  2947. # PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/
  2948. # PLOG/ 100.0000 7.240E+026 -4.210 6825.0/
  2949. # Reaction 286
  2950. pdep_arrhenius('C3H6 + H <=> C2H4 + CH3',
  2951. [(0.0013, 'atm'), 1.540000e+09, 1.35, 2542.0],
  2952. [(0.04, 'atm'), 7.880000e+10, 0.87, 3599.6],
  2953. [(1.0, 'atm'), 2.670000e+12, 0.47, 5431.1],
  2954. [(10.0, 'atm'), 9.250000e+22, -2.6, 12898.0],
  2955. [(100.0, 'atm'), 1.320000e+23, -2.42, 16500.0],
  2956. options='duplicate')
  2957. # \AUTHOR: !\REF: CURRAN EST !
  2958. # Reaction 287
  2959. pdep_arrhenius('C3H6 + H <=> C2H4 + CH3',
  2960. [(0.0013, 'atm'), 1.000000e-10, 0.0, 0.0],
  2961. [(0.04, 'atm'), 1.000000e-10, 0.0, 0.0],
  2962. [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0],
  2963. [(10.0, 'atm'), 1.240000e+05, 2.52, 3679.1],
  2964. [(100.0, 'atm'), 2.510000e+03, 2.91, 3980.9],
  2965. options='duplicate')
  2966. # \AUTHOR: !\REF: CURRAN EST !
  2967. # Reaction 288
  2968. pdep_arrhenius('C3H6 + H <=> IC3H7',
  2969. [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4],
  2970. [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0],
  2971. [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0],
  2972. [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0],
  2973. [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0],
  2974. options='duplicate')
  2975. # \AUTHOR: !\REF: CURRAN EST !
  2976. # Reaction 289
  2977. pdep_arrhenius('C3H6 + H <=> IC3H7',
  2978. [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0],
  2979. [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9],
  2980. [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4],
  2981. [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3],
  2982. [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0],
  2983. options='duplicate')
  2984. # \AUTHOR: !\REF: CURRAN EST !
  2985. # ______________________________________________________________________________
  2986. # \REACTIONCLASS: \R_ADDITION\HO2
  2987. # ______________________________________________________________________________
  2988. # Reaction 290
  2989. pdep_arrhenius('C3H6 + HO2 <=> IC3H7 + O2',
  2990. [(0.013, 'atm'), 1.020000e+07, 1.16, 10273.0],
  2991. [(0.9869, 'atm'), 1.310000e+20, -2.58, 19078.0],
  2992. [(9.87, 'atm'), 4.140000e+28, -4.92, 26212.0],
  2993. [(98.69, 'atm'), 8.870000e+22, -3.09, 26586.0])
  2994. # \AUTHOR: !\REF: WARNING !
  2995. # ______________________________________________________________________________
  2996. # \REACTIONCLASS: \R_DECOMPOSITION
  2997. # ______________________________________________________________________________
  2998. # ! WARNING: PART OF PROPYNE/ALLENE+H PES SO HAS BEEN LOCATED THERE TO KEEP RATE CONSTANTS TOGETHER
  2999. # ______________________________________________________________________________
  3000. # \REACTIONCLASS: \R_R_ABSTRACTION
  3001. # ______________________________________________________________________________
  3002. # ______________________________________________________________________________
  3003. # \REACTIONCLASS: \R_R_RECOMB
  3004. # ______________________________________________________________________________
  3005. # Reaction 291
  3006. reaction('C3H5-A + C2H5 <=> C2H4 + C3H6', [4.000000e+11, 0.0, 0.0])
  3007. # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !
  3008. # Reaction 292
  3009. reaction('C3H5-A + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0])
  3010. # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
  3011. # ______________________________________________________________________________
  3012. # \REACTIONCLASS: \R+O
  3013. # ______________________________________________________________________________
  3014. # DC C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !
  3015. # ______________________________________________________________________________
  3016. # \REACTIONCLASS: \R+OH
  3017. # ______________________________________________________________________________
  3018. # DC C3H5-A+OH=>C2H3CHO+H+H 5.300E+037 -6.710 29306.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !
  3019. # DC PLOG/ 0.1000 5.300E+037 -6.710 29306.0/
  3020. # DC PLOG/ 1.0000 4.200E+032 -5.160 30126.0/
  3021. # DC PLOG/ 10.0000 1.600E+020 -1.560 26330.0/
  3022. # ______________________________________________________________________________
  3023. # \REACTIONCLASS: \R+O2
  3024. # ______________________________________________________________________________
  3025. # Reaction 293
  3026. pdep_arrhenius('C3H5-A + O2 <=> CH3CO + CH2O',
  3027. [(1.0, 'atm'), 1.190000e+15, -1.01, 20128.0],
  3028. [(10.0, 'atm'), 7.140000e+15, -1.21, 21046.0])
  3029. # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
  3030. # DC C3H5-A+O2<=>C2H3CHO+OH 1.820E+013 -0.410 22859.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
  3031. # DC PLOG/ 1.0000 1.820E+013 -0.410 22859.0/
  3032. # DC PLOG/ 10.0000 2.470E+013 -0.450 23017.0/
  3033. # ______________________________________________________________________________
  3034. # \REACTIONCLASS: \R_HO2
  3035. # ______________________________________________________________________________
  3036. # C3H5-A+HO2<=>AC3H5OOH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
  3037. # PLOG/ 0.0100 1.910E+031 -7.230 1336.2/
  3038. # PLOG/ 0.1000 6.310E+042 -10.300 5568.9/
  3039. # PLOG/ 1.0000 1.030E+045 -10.600 7851.5/
  3040. # PLOG/ 10.0000 2.790E+037 -7.920 6497.9/
  3041. # PLOG/ 100.0000 1.440E+032 -6.010 6053.6/
  3042. # DC C3H5-A+HO2<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
  3043. # DC PLOG/ 0.0100 1.090E+000 3.010 -3421.1/
  3044. # DC PLOG/ 0.1000 6.350E+001 2.500 -2341.4/
  3045. # DC PLOG/ 1.0000 6.050E+005 1.390 595.1/
  3046. # DC PLOG/ 10.0000 3.100E+005 1.590 2677.6/
  3047. # DC PLOG/ 100.0000 5.070E-005 4.590 927.5/
  3048. # AC3H5OOH<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
  3049. # PLOG/ 0.0100 1.990E+050 -12.700 53531.9/
  3050. # PLOG/ 0.1000 4.720E+047 -11.500 54360.9/
  3051. # PLOG/ 1.0000 1.500E+040 -8.840 53179.2/
  3052. # PLOG/ 10.0000 2.540E+028 -5.000 49919.4/
  3053. # PLOG/ 100.0000 1.480E+016 -1.120 45949.3/
  3054. # AC3H5OOH<=>C3H5O+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
  3055. # PLOG/ 0.0100 1.490E+058 -13.900 54266.9/
  3056. # PLOG/ 0.1000 1.800E+054 -12.400 54193.8/
  3057. # PLOG/ 1.0000 3.360E+046 -9.810 52468.5/
  3058. # PLOG/ 10.0000 2.390E+036 -6.540 49429.0/
  3059. # PLOG/ 100.0000 1.280E+027 -3.610 46333.1/
  3060. # DC C2H3+CH2O<=>C2H3CHO+H 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
  3061. # DC PLOG/ 0.0010 2.600E+004 2.260 1510.3/
  3062. # DC PLOG/ 0.0100 5.130E+004 2.170 1675.5/
  3063. # DC PLOG/ 0.1000 3.990E+005 1.910 2218.3/
  3064. # DC PLOG/ 1.0000 1.750E+007 1.450 3428.0/
  3065. # DC PLOG/ 10.0000 1.350E+009 0.933 5173.0/
  3066. # DC PLOG/ 100.0000 2.240E+011 0.357 8001.3/
  3067. # DC PLOG/ 1000.0000 6.010E+005 2.090 7895.6/
  3068. # Reaction 294
  3069. pdep_arrhenius('C2H3 + CH2O <=> C2H4 + HCO',
  3070. [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2],
  3071. [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9],
  3072. [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2],
  3073. [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2],
  3074. [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3],
  3075. [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7],
  3076. [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8])
  3077. # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
  3078. # ______________________________________________________________________________
  3079. # \REACTIONCLASS: \R+CH3O2
  3080. # ______________________________________________________________________________
  3081. # ______________________________________________________________________________
  3082. # \REACTIONCLASS: \RADICAL_ADDITION\OH
  3083. # ______________________________________________________________________________
  3084. # C3H6+OH<=>C3H6OH1-2 5.100E+054 -20.700 32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !
  3085. # PLOG/ 0.0013 2.300E+078 -20.700 32402.0/
  3086. # PLOG/ 0.0100 2.740E+077 -20.000 33874.0/
  3087. # PLOG/ 0.0130 1.070E+076 -19.580 32874.0/
  3088. # PLOG/ 0.0250 3.680E+073 -18.790 31361.0/
  3089. # PLOG/ 0.1000 1.040E+068 -17.010 27909.0/
  3090. # PLOG/ 0.1315 7.230E+066 -16.640 27162.0/
  3091. # PLOG/ 1.0000 1.950E+059 -14.170 23079.0/
  3092. # PLOG/ 10.0000 7.580E+053 -12.230 22976.0/
  3093. # PLOG/ 100.0000 1.430E+048 -10.230 23772.0/
  3094. # DUP
  3095. # C3H6+OH<=>C3H6OH1-2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !
  3096. # PLOG/ 0.0013 6.410E+059 -15.840 11594.0/
  3097. # PLOG/ 0.0100 7.280E+059 -15.510 12898.0/
  3098. # PLOG/ 0.0130 2.790E+059 -15.340 12913.0/
  3099. # PLOG/ 0.0250 2.650E+058 -14.930 12936.0/
  3100. # PLOG/ 0.1000 1.350E+056 -14.040 12945.0/
  3101. # PLOG/ 0.1315 3.980E+055 -13.850 12887.0/
  3102. # PLOG/ 1.0000 1.550E+050 -12.040 11493.0/
  3103. # PLOG/ 10.0000 6.410E+041 -9.350 8921.0/
  3104. # PLOG/ 100.0000 2.300E+032 -6.310 6088.0/
  3105. # DUP
  3106. # C3H6+OH<=>C3H6OH2-1 5.100E+054 -20.700 32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !
  3107. # PLOG/ 0.0013 2.140E+059 -15.840 11594.0/
  3108. # PLOG/ 0.0100 2.430E+059 -15.510 12898.0/
  3109. # PLOG/ 0.0130 9.300E+058 -15.340 12913.0/
  3110. # PLOG/ 0.0250 8.830E+057 -14.930 12936.0/
  3111. # PLOG/ 0.1000 4.500E+055 -14.040 12945.0/
  3112. # PLOG/ 0.1315 1.330E+055 -13.850 12887.0/
  3113. # PLOG/ 1.0000 5.180E+049 -12.040 11493.0/
  3114. # PLOG/ 10.0000 2.140E+041 -9.350 8921.0/
  3115. # PLOG/ 100.0000 7.650E+031 -6.310 6088.0/
  3116. # DUP
  3117. # C3H6+OH<=>C3H6OH2-1 1.420E+036 -15.840 11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !
  3118. # PLOG/ 0.0013 7.680E+077 -20.700 32402.0/
  3119. # PLOG/ 0.0100 9.130E+076 -20.000 33874.0/
  3120. # PLOG/ 0.0130 3.550E+075 -19.580 32874.0/
  3121. # PLOG/ 0.0250 1.230E+073 -18.790 31361.0/
  3122. # PLOG/ 0.1000 3.450E+067 -17.010 27909.0/
  3123. # PLOG/ 0.1315 2.410E+066 -16.640 27162.0/
  3124. # PLOG/ 1.0000 6.500E+058 -14.170 23079.0/
  3125. # PLOG/ 10.0000 2.530E+053 -12.230 22976.0/
  3126. # PLOG/ 100.0000 4.780E+047 -10.230 23772.0/
  3127. # DUP
  3128. # ==============================================================================
  3129. # \SUBSPECIES: \C3H5OH
  3130. # ==============================================================================
  3131. # ______________________________________________________________________________
  3132. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3133. # ______________________________________________________________________________
  3134. # ______________________________________________________________________________
  3135. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3136. # ______________________________________________________________________________
  3137. # ______________________________________________________________________________
  3138. # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA
  3139. # ______________________________________________________________________________
  3140. # ______________________________________________________________________________
  3141. # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA
  3142. # ______________________________________________________________________________
  3143. # ==============================================================================
  3144. # \ENDSUBSPECIES: \C3H5OH
  3145. # ==============================================================================
  3146. # ==============================================================================
  3147. # \SUBSPECIES: \C3H6OH2-1/C3H6OH2-1
  3148. # ==============================================================================
  3149. # ______________________________________________________________________________
  3150. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  3151. # ______________________________________________________________________________
  3152. # CH3COCH3+H<=>C3H6OH2-1 8.000E+012 0.000 9500.0 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !
  3153. # ______________________________________________________________________________
  3154. # \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA
  3155. # ______________________________________________________________________________
  3156. # C3H6OH2-1+O2<=>CH3COCH3+HO2 1.500E+012 0.000 5000.0 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !
  3157. # ______________________________________________________________________________
  3158. # \REACTIONCLASS: \R+O2
  3159. # ______________________________________________________________________________-
  3160. # C3H6OH1-2+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !
  3161. # C3H6OH2-1+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !
  3162. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3163. # ______________________________________________________________________________
  3164. # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
  3165. # ______________________________________________________________________________
  3166. # ______________________________________________________________________________
  3167. # \REACTIONCLASS: \R_CAT_ISO \A \N \EA
  3168. # ______________________________________________________________________________
  3169. # ______________________________________________________________________________
  3170. # \REACTIONCLASS: \RH_R_ABSTRACTION A \N \EA
  3171. # ______________________________________________________________________________
  3172. # ______________________________________________________________________________
  3173. # \REACTIONCLASS: \R_ADDITION\H \A \N \EA
  3174. # ______________________________________________________________________________
  3175. # Reaction 295
  3176. pdep_arrhenius('C2H2 + CH3 <=> C3H5-A',
  3177. [(0.1, 'atm'), 8.200000e+53, -13.32, 33200.0],
  3178. [(1.0, 'atm'), 2.680000e+53, -12.82, 35730.0],
  3179. [(2.0, 'atm'), 3.640000e+52, -12.46, 36127.0],
  3180. [(5.0, 'atm'), 1.040000e+51, -11.89, 36476.0],
  3181. [(10.0, 'atm'), 4.400000e+49, -11.4, 36700.0],
  3182. [(100.0, 'atm'), 3.800000e+44, -9.63, 37600.0])
  3183. # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !
  3184. # ______________________________________________________________________________
  3185. # \REACTIONCLASS: \R_ADDITION\O \A \N \EA
  3186. # ______________________________________________________________________________
  3187. # ______________________________________________________________________________
  3188. # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA
  3189. # ______________________________________________________________________________
  3190. # CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 !\AUTHOR: !\REF: PELUCCHI ECM 2013 !
  3191. # \MISC
  3192. # ______________________________________________________________________________
  3193. # \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA
  3194. # ______________________________________________________________________________
  3195. # ______________________________________________________________________________
  3196. # \REACTIONCLASS: \R_ADDITION\CH2 \A \N \EA
  3197. # ______________________________________________________________________________
  3198. # ==============================================================================
  3199. # \SUBSPECIES: \C3H3
  3200. # ==============================================================================
  3201. # ______________________________________________________________________________
  3202. # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
  3203. # ______________________________________________________________________________
  3204. # ______________________________________________________________________________
  3205. # \REACTIONCLASS: \R+HO2 \A \N \EA
  3206. # ______________________________________________________________________________
  3207. # \C2HCHO
  3208. # ______________________________________________________________________________
  3209. # \REACTIONCLASS: \R_R_RECOMB\H \A \N \EA
  3210. # ______________________________________________________________________________
  3211. # ______________________________________________________________________________
  3212. # \REACTIONCLASS: \R_R_RECOMB\OH \A \N \EA
  3213. # ______________________________________________________________________________
  3214. # ==============================================================================
  3215. # \SUBSPECIES: \C3H2
  3216. # ==============================================================================
  3217. # ==============================================================================
  3218. # \ENDSUBSPECIES: \C3H2
  3219. # ==============================================================================
  3220. # ______________________________________________________________________________
  3221. # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
  3222. # ______________________________________________________________________________
  3223. # ------------------------------------------------------------------------------
  3224. # \ENDSUBMECH: C3H4-A/C3H4-P
  3225. # ------------------------------------------------------------------------------
  3226. # ==============================================================================
  3227. # \SUBSPECIES: \CH3CHCO
  3228. # ==============================================================================
  3229. # ______________________________________________________________________________
  3230. # \REACTIONCLASS: \RH_R_LUMPED \A \N \EA
  3231. # ______________________________________________________________________________
  3232. # ==============================================================================
  3233. # \SUBSPECIES: \CH3CHCO
  3234. # ==============================================================================
  3235. # ------------------------------------------------------------------------------
  3236. # \SUBMECH: \CH3COCH3
  3237. # \MECHCOMMENTS:
  3238. # \MECHWARNINGS:
  3239. # ------------------------------------------------------------------------------
  3240. # ______________________________________________________________________________
  3241. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3242. # ______________________________________________________________________________
  3243. # DC CH3COCH3<=>CH3CO+CH3 2.050E+058 -12.796 100030.1 !\AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) !
  3244. # DC PLOG/ 0.0100 2.050E+058 -12.796 100030.1/
  3245. # DC PLOG/ 0.1000 3.300E+051 -10.574 98221.2/
  3246. # DC PLOG/ 1.0000 1.310E+042 -7.657 94660.6/
  3247. # DC PLOG/ 10.0000 2.160E+033 -4.989 90916.5/
  3248. # DC PLOG/ 100.0000 9.400E+028 -3.669 89022.8/
  3249. # ______________________________________________________________________________
  3250. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3251. # ______________________________________________________________________________
  3252. # ______________________________________________________________________________
  3253. # \REACTIONCLASS: \R+HO2 \A \N \EA
  3254. # ______________________________________________________________________________
  3255. # ______________________________________________________________________________
  3256. # \REACTIONCLASS: \R+O2 \A \N \EA
  3257. # ______________________________________________________________________________
  3258. # ------------------------------------------------------------------------------
  3259. # \ENDSUBMECH: \CH3COCH3
  3260. # ------------------------------------------------------------------------------
  3261. # ------------------------------------------------------------------------------
  3262. # \SUBMECH: \C2H3CHO
  3263. # \MECHCOMMENTS:
  3264. # \MECHWARNINGS:
  3265. # ------------------------------------------------------------------------------
  3266. # ______________________________________________________________________________
  3267. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3268. # ______________________________________________________________________________
  3269. # DC C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:ESTIMATE !
  3270. # ______________________________________________________________________________
  3271. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3272. # ______________________________________________________________________________
  3273. # ______________________________________________________________________________
  3274. # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
  3275. # ______________________________________________________________________________
  3276. # ------------------------------------------------------------------------------
  3277. # \ENDSUBMECH: CH3COCH3
  3278. # ------------------------------------------------------------------------------
  3279. # ------------------------------------------------------------------------------
  3280. # \SUBMECH: \C2H5CHO
  3281. # \MECHCOMMENTS:
  3282. # \MECHWARNINGS:
  3283. # ------------------------------------------------------------------------------
  3284. # ______________________________________________________________________________
  3285. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3286. # ______________________________________________________________________________
  3287. # ______________________________________________________________________________
  3288. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3289. # ______________________________________________________________________________
  3290. # ______________________________________________________________________________
  3291. # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
  3292. # ______________________________________________________________________________
  3293. # ______________________________________________________________________________
  3294. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3295. # ______________________________________________________________________________
  3296. # ______________________________________________________________________________
  3297. # \REACTIONCLASS: \RH_H_ABSTRACTION \A \N \EA
  3298. # ______________________________________________________________________________
  3299. # ______________________________________________________________________________
  3300. # \REACTIONCLASS: \RADICAL_UNIMOL \A \N \EA
  3301. # ______________________________________________________________________________
  3302. # ______________________________________________________________________________
  3303. # \REACTIONCLASS: \R+HO2 \A \N \EA
  3304. # ______________________________________________________________________________
  3305. # ______________________________________________________________________________
  3306. # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
  3307. # ______________________________________________________________________________
  3308. # ______________________________________________________________________________
  3309. # \REACTIONCLASS: \R+O2 \A \N \EA
  3310. # ______________________________________________________________________________
  3311. # ==============================================================================
  3312. # \SUBSPECIES: \PC4H9O2
  3313. # ==============================================================================
  3314. # ______________________________________________________________________________
  3315. # \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA
  3316. # ______________________________________________________________________________
  3317. # ______________________________________________________________________________
  3318. # \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA
  3319. # ______________________________________________________________________________
  3320. # ______________________________________________________________________________
  3321. # \REACTIONCLASS: \KHP_DECOMP \A \N \EA
  3322. # ______________________________________________________________________________
  3323. # ______________________________________________________________________________
  3324. # \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA
  3325. # ______________________________________________________________________________
  3326. # ______________________________________________________________________________
  3327. # \REACTIONCLASS: \RO2_QOOH \A \N \EA
  3328. # ______________________________________________________________________________
  3329. # ______________________________________________________________________________
  3330. # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA
  3331. # ______________________________________________________________________________
  3332. # ==============================================================================
  3333. # \SUBSPECIES: \SC4H9O2
  3334. # ==============================================================================
  3335. # ______________________________________________________________________________
  3336. # \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA
  3337. # ______________________________________________________________________________
  3338. # ______________________________________________________________________________
  3339. # \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA
  3340. # ______________________________________________________________________________
  3341. # ______________________________________________________________________________
  3342. # \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA
  3343. # ______________________________________________________________________________
  3344. # ______________________________________________________________________________
  3345. # \REACTIONCLASS: \KHP_DECOMP \A \N \EA
  3346. # ______________________________________________________________________________
  3347. # ______________________________________________________________________________
  3348. # \REACTIONCLASS: \RO2+QOOH \A \N \EA
  3349. # ______________________________________________________________________________
  3350. # ______________________________________________________________________________
  3351. # \REACTIONCLASS: \RO2+ALKENE_HO2 \A \N \EA
  3352. # ______________________________________________________________________________
  3353. # ______________________________________________________________________________
  3354. # \REACTIONCLASS: \QOOH_ALKENE_HO2 \A \N \EA
  3355. # ______________________________________________________________________________
  3356. # ______________________________________________________________________________
  3357. # \REACTIONCLASS: \QOOH_CYC_ETH_OH \A \N \EA
  3358. # ______________________________________________________________________________
  3359. # ==============================================================================
  3360. # \SUBSPECIES: \C4_CYC_ETH
  3361. # ==============================================================================
  3362. # ______________________________________________________________________________
  3363. # \REACTIONCLASS: \LUMPED_ABSTRACTION \A \N \EA
  3364. # ______________________________________________________________________________
  3365. # \\WARNING: KPS, 22/07/2015 THESE SPECIES HAVE BEEN MOVED FROM KUIWENS C6/C7 MECHANISM
  3366. # ==============================================================================
  3367. # \ENDSUBSPECIES: \C4_CYC_ETH
  3368. # ==============================================================================
  3369. # ______________________________________________________________________________
  3370. # \REACTIONCLASS: \QOOH_DECOMP \A \N \EA
  3371. # ______________________________________________________________________________
  3372. # ______________________________________________________________________________
  3373. # \REACTIONCLASS: \QOOH+O2_PRODUCTS \A \N \EA
  3374. # ______________________________________________________________________________
  3375. # ______________________________________________________________________________
  3376. # \REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2 \A \N \EA
  3377. # ______________________________________________________________________________
  3378. # ______________________________________________________________________________
  3379. # \REACTIONCLASS: \O2QOOH_POOH \A \N \EA
  3380. # ______________________________________________________________________________
  3381. # ______________________________________________________________________________
  3382. # \REACTIONCLASS: \POOH_PRODUCTS1 \A \N \EA
  3383. # ______________________________________________________________________________
  3384. # ______________________________________________________________________________
  3385. # \REACTIONCLASS: \POOH_PRODUCTS2 \A \N \EA
  3386. # ______________________________________________________________________________
  3387. # C4H71-1,2OOH<=>NC4KET12+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
  3388. # C4H71-1,3OOH<=>NC4KET13+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
  3389. # C4H72-1,2OOH<=>NC4KET21+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
  3390. # C4H71-1,4OOH<=>NC4KET14+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
  3391. # C4H72-2,3OOH<=>NC4KET23+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
  3392. # C4H72-2,4OOH<=>NC4KET24+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
  3393. # ______________________________________________________________________________
  3394. # \REACTIONCLASS: \ALKENEKHP_DECOMP \A \N \EA
  3395. # ______________________________________________________________________________
  3396. # 16_03!C4H71-4OOH=>CH2O+C3H5-A+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
  3397. # ______________________________________________________________________________
  3398. # \REACTIONCLASS: \KHP_DECOMP \A \N \EA
  3399. # ______________________________________________________________________________
  3400. # ------------------------------------------------------------------------------
  3401. # \ENDSUBMECH: \C4H10
  3402. # ------------------------------------------------------------------------------
  3403. # ------------------------------------------------------------------------------
  3404. # \SUBMECH: \IC4H10
  3405. # \MECHCOMMENTS:
  3406. # \MECHWARNINGS:
  3407. # ------------------------------------------------------------------------------
  3408. # ______________________________________________________________________________
  3409. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3410. # ______________________________________________________________________________
  3411. # ______________________________________________________________________________
  3412. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3413. # ______________________________________________________________________________
  3414. # ______________________________________________________________________________
  3415. # \REACTIONCLASS: \R_ISOMERISATION \A \N \EA
  3416. # ______________________________________________________________________________
  3417. # ______________________________________________________________________________
  3418. # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
  3419. # ______________________________________________________________________________
  3420. # ______________________________________________________________________________
  3421. # \REACTIONCLASS: \R_RO2 \A \N \EA
  3422. # ______________________________________________________________________________
  3423. # ==============================================================================
  3424. # \SUBSPECIES: \TC4H9O
  3425. # ==============================================================================
  3426. # ______________________________________________________________________________
  3427. # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
  3428. # ______________________________________________________________________________
  3429. # ______________________________________________________________________________
  3430. # \REACTIONCLASS: \R_O2 \A \N \EA
  3431. # ______________________________________________________________________________
  3432. # ==============================================================================
  3433. # \ENDSUBSPECIES: \TC4H9O
  3434. # ==============================================================================
  3435. # ==============================================================================
  3436. # \SUBSPECIES: \IC4H9O
  3437. # ==============================================================================
  3438. # ______________________________________________________________________________
  3439. # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
  3440. # ______________________________________________________________________________
  3441. # ______________________________________________________________________________
  3442. # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
  3443. # ______________________________________________________________________________
  3444. # ==============================================================================
  3445. # \ENDSUBSPECIES: \IC4H9O
  3446. # ==============================================================================
  3447. # ==============================================================================
  3448. # \SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I
  3449. # ==============================================================================
  3450. # ______________________________________________________________________________
  3451. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3452. # ______________________________________________________________________________
  3453. # ______________________________________________________________________________
  3454. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3455. # ______________________________________________________________________________
  3456. # ==============================================================================
  3457. # \SUBSPECIES: \TC3H6CHO
  3458. # ==============================================================================
  3459. # ______________________________________________________________________________
  3460. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  3461. # ______________________________________________________________________________
  3462. # ______________________________________________________________________________
  3463. # \REACTIONCLASS: \R_RH_ABSTRACTION \A \N \EA
  3464. # ______________________________________________________________________________
  3465. # ______________________________________________________________________________
  3466. # \REACTIONCLASS: \R_O2_RO2 \A \N \EA
  3467. # ______________________________________________________________________________
  3468. # ______________________________________________________________________________
  3469. # \REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA
  3470. # ______________________________________________________________________________
  3471. # ______________________________________________________________________________
  3472. # \REACTIONCLASS: \R_OH_TERMINATION \A \N \EA
  3473. # ______________________________________________________________________________
  3474. # ==============================================================================
  3475. # \SUBSPECIES: \IC3H5CHO
  3476. # ==============================================================================
  3477. # ______________________________________________________________________________
  3478. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3479. # ______________________________________________________________________________
  3480. # ______________________________________________________________________________
  3481. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  3482. # ______________________________________________________________________________
  3483. # ______________________________________________________________________________
  3484. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  3485. # ______________________________________________________________________________
  3486. # ==============================================================================
  3487. # \ENDSUBSPECIES: \IC3H5CHO
  3488. # ==============================================================================
  3489. # ==============================================================================
  3490. # \ENDSUBSPECIES: \TC3H6CHO
  3491. # ==============================================================================
  3492. # ==============================================================================
  3493. # \SUBSPECIES: \SC4H7OH-I
  3494. # ==============================================================================
  3495. # ______________________________________________________________________________
  3496. # \REACTIONCLASS: \R_CAT_ISO \A \N \EA
  3497. # ______________________________________________________________________________
  3498. # ______________________________________________________________________________
  3499. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3500. # ______________________________________________________________________________
  3501. # ______________________________________________________________________________
  3502. # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
  3503. # ______________________________________________________________________________
  3504. # ==============================================================================
  3505. # \ENDSUBSPECIES: \SC4H7OH-I
  3506. # ==============================================================================
  3507. # ==============================================================================
  3508. # \ENDSUBSPECIES: \IC3H7CHO\IC4H8O
  3509. # ==============================================================================
  3510. # ______________________________________________________________________________
  3511. # \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA
  3512. # ______________________________________________________________________________
  3513. # ______________________________________________________________________________
  3514. # \REACTIONCLASS: \R_O2_RO2 \A \N \EA
  3515. # ______________________________________________________________________________
  3516. # ______________________________________________________________________________
  3517. # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA
  3518. # ______________________________________________________________________________
  3519. # ______________________________________________________________________________
  3520. # \REACTIONCLASS: \RO2_QOOH \A \N \EA
  3521. # ______________________________________________________________________________
  3522. # ______________________________________________________________________________
  3523. # \REACTIONCLASS: \QOOH_DECOMP \A \N \EA
  3524. # ______________________________________________________________________________
  3525. # ==============================================================================
  3526. # \SUBSPECIES: \CC4H8O
  3527. # ==============================================================================
  3528. # ______________________________________________________________________________
  3529. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3530. # ______________________________________________________________________________
  3531. # ==============================================================================
  3532. # \ENDSUBSPECIES: \CC4H8O
  3533. # ==============================================================================
  3534. # ______________________________________________________________________________
  3535. # \REACTIONCLASS: \QOOH_O2 \A \N \EA
  3536. # ______________________________________________________________________________
  3537. # ______________________________________________________________________________
  3538. # \REACTIONCLASS: \O2QOOH_PRODUCTS \A \N \EA
  3539. # ______________________________________________________________________________
  3540. # ______________________________________________________________________________
  3541. # \REACTIONCLASS: \POOH_DECOMP \A \N \EA
  3542. # ______________________________________________________________________________
  3543. # ==============================================================================
  3544. # \SUBSPECIES: \IC4KETII\IC4KETIT
  3545. # ==============================================================================
  3546. # ______________________________________________________________________________
  3547. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3548. # ______________________________________________________________________________
  3549. # ==============================================================================
  3550. # \ENDSUBSPECIES: IC4KETII\IC4KETIT
  3551. # ==============================================================================
  3552. # ______________________________________________________________________________
  3553. # \REACTIONCLASS: \RO2_RO2 \A \N \EA
  3554. # ______________________________________________________________________________
  3555. # ______________________________________________________________________________
  3556. # \REACTIONCLASS: \RO2_R \A \N \EA
  3557. # ______________________________________________________________________________
  3558. # ==============================================================================
  3559. # \SUBSPECIES: \IC4H9O2H
  3560. # ==============================================================================
  3561. # ______________________________________________________________________________
  3562. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3563. # ______________________________________________________________________________
  3564. # ______________________________________________________________________________
  3565. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3566. # ______________________________________________________________________________
  3567. # ==============================================================================
  3568. # \SUBSPECIES: \TC4H9O2H
  3569. # ==============================================================================
  3570. # ______________________________________________________________________________
  3571. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3572. # ______________________________________________________________________________
  3573. # ______________________________________________________________________________
  3574. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3575. # ______________________________________________________________________________
  3576. # ------------------------------------------------------------------------------
  3577. # \ENDSUBMECH: \IC4H10
  3578. # ------------------------------------------------------------------------------
  3579. # ------------------------------------------------------------------------------
  3580. # \SUBMECH: \IC4H8
  3581. # \MECHCOMMENTS:
  3582. # \MECHWARNINGS:
  3583. # ------------------------------------------------------------------------------
  3584. # ______________________________________________________________________________
  3585. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3586. # ______________________________________________________________________________
  3587. # ______________________________________________________________________________
  3588. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3589. # ______________________________________________________________________________
  3590. # ______________________________________________________________________________
  3591. # \REACTIONCLASS: \RA_DECOMPOSITION \A \N \EA
  3592. # ______________________________________________________________________________
  3593. # ______________________________________________________________________________
  3594. # \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA
  3595. # ______________________________________________________________________________
  3596. # ______________________________________________________________________________
  3597. # \REACTIONCLASS: \R_CH3O2_PRODUCTS \A \N \EA
  3598. # ______________________________________________________________________________
  3599. # ______________________________________________________________________________
  3600. # \REACTIONCLASS: \R_IC4H7O2_PRODUCCTS \A \N \EA
  3601. # ______________________________________________________________________________
  3602. # ______________________________________________________________________________
  3603. # \REACTIONCLASS: \R_RO2 \A \N \EA
  3604. # ______________________________________________________________________________
  3605. # ______________________________________________________________________________
  3606. # \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA
  3607. # ______________________________________________________________________________
  3608. # ______________________________________________________________________________
  3609. # \REACTIONCLASS: \RS_R_PRODUCTS \A \N \EA
  3610. # ______________________________________________________________________________
  3611. # ______________________________________________________________________________
  3612. # \REACTIONCLASS: \RS_O2_PRODUCTS \A \N \EA
  3613. # ______________________________________________________________________________
  3614. # ______________________________________________________________________________
  3615. # \REACTIONCLASS: \RA_O2 \A \N \EA
  3616. # ______________________________________________________________________________
  3617. # ______________________________________________________________________________
  3618. # \REACTIONCLASS: \RAO2_ISOMERISATION \A \N \EA
  3619. # ______________________________________________________________________________
  3620. # ______________________________________________________________________________
  3621. # \REACTIONCLASS: \RAO2_DECOMPOSITION \A \N \EA
  3622. # ______________________________________________________________________________
  3623. # ______________________________________________________________________________
  3624. # \REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A \N \EA
  3625. # ______________________________________________________________________________
  3626. # ______________________________________________________________________________
  3627. # \REACTIONCLASS: \RAO2_RAO2 \A \N \EA
  3628. # ______________________________________________________________________________
  3629. # IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2
  3630. # ______________________________________________________________________________
  3631. # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
  3632. # ______________________________________________________________________________
  3633. # PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/
  3634. # DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR
  3635. # ______________________________________________________________________________
  3636. # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA
  3637. # ______________________________________________________________________________
  3638. # ______________________________________________________________________________
  3639. # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
  3640. # ______________________________________________________________________________
  3641. # ______________________________________________________________________________
  3642. # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
  3643. # ______________________________________________________________________________
  3644. # ______________________________________________________________________________
  3645. # \REACTIONCLASS: \ROH_O2 \A \N \EA
  3646. # ______________________________________________________________________________
  3647. # ______________________________________________________________________________
  3648. # \REACTIONCLASS: \O2ROH_O2_PRODUCTS \A \N \EA
  3649. # ______________________________________________________________________________
  3650. # ==============================================================================
  3651. # \SUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH
  3652. # ==============================================================================
  3653. # ==============================================================================
  3654. # \ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH
  3655. # ==============================================================================
  3656. # ==============================================================================
  3657. # \SUBSPECIES: \IC4H7OH
  3658. # ==============================================================================
  3659. # ______________________________________________________________________________
  3660. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3661. # ______________________________________________________________________________
  3662. # ______________________________________________________________________________
  3663. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3664. # ______________________________________________________________________________
  3665. # \IC4H6OH
  3666. # \IC4H7O
  3667. # ______________________________________________________________________________
  3668. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  3669. # ______________________________________________________________________________
  3670. # \\WARNING: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM
  3671. # ______________________________________________________________________________
  3672. # \REACTIONCLASS: \R_HO2 \A \N \EA
  3673. # ______________________________________________________________________________
  3674. # ______________________________________________________________________________
  3675. # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
  3676. # ______________________________________________________________________________
  3677. # ______________________________________________________________________________
  3678. # \REACTIONCLASS: \R_R_ABSCRACTION \A \N \EA
  3679. # ______________________________________________________________________________
  3680. # ==============================================================================
  3681. # \ENDSUBSPECIES: \IC4H7OH
  3682. # ==============================================================================
  3683. # ==============================================================================
  3684. # \SUBSPECIES: \IC3H6OHCHO
  3685. # ==============================================================================
  3686. # ==============================================================================
  3687. # \ENDSUBSPECIES: \IC3H6OHCHO
  3688. # ==============================================================================
  3689. # ==============================================================================
  3690. # \SUBSPECIES: \TC3H6OH
  3691. # ==============================================================================
  3692. # ==============================================================================
  3693. # \ENDSUBSPECIES: \TC3H6OH
  3694. # ==============================================================================
  3695. # ------------------------------------------------------------------------------
  3696. # \ENDSUBMECH: \IC4H8
  3697. # ------------------------------------------------------------------------------
  3698. # ------------------------------------------------------------------------------
  3699. # \SUBMECH: \C4H8-1\C4H8-2
  3700. # \MECHCOMMENTS:
  3701. # \MECHWARNINGS:
  3702. # ------------------------------------------------------------------------------
  3703. # ______________________________________________________________________________
  3704. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3705. # ______________________________________________________________________________
  3706. # Reaction 296
  3707. falloff_reaction('C3H5-A + CH3 (+ M) <=> C4H8-1 (+ M)',
  3708. kf=[1.000000e+14, -0.32, -262.3],
  3709. kf0=[3.910000e+60, -12.81, 6250.0],
  3710. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  3711. falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.4))
  3712. # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917
  3713. # Reaction 297
  3714. falloff_reaction('C2H5 + C2H3 (+ M) <=> C4H8-1 (+ M)',
  3715. kf=[1.500000e+13, 0.0, 0.0],
  3716. kf0=[1.550000e+56, -11.79, 8984.5],
  3717. efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
  3718. falloff=Troe(A=0.198, T3=2277.9, T1=60000.0, T2=5723.2))
  3719. # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917
  3720. # ______________________________________________________________________________
  3721. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3722. # ______________________________________________________________________________
  3723. # *******************************************ABSTRACTION BY OH****************************************!
  3724. # **************************************** ABSTRACTION BY HO2******************************************!
  3725. # ______________________________________________________________________________
  3726. # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA
  3727. # ______________________________________________________________________________
  3728. # ______________________________________________________________________________
  3729. # \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA
  3730. # ______________________________________________________________________________
  3731. # ______________________________________________________________________________
  3732. # \REACTIONCLASS: \RA_RO2_PRODUCTS \A \N \EA
  3733. # ______________________________________________________________________________
  3734. # ______________________________________________________________________________
  3735. # \REACTIONCLASS: \RA_R_ABSTRACTION \A \N \EA
  3736. # ______________________________________________________________________________
  3737. # ______________________________________________________________________________
  3738. # \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA
  3739. # ______________________________________________________________________________
  3740. # ______________________________________________________________________________
  3741. # \REACTIONCLASS: \RP_O2 \A \N \EA
  3742. # ______________________________________________________________________________
  3743. # ______________________________________________________________________________
  3744. # \REACTIONCLASS: \RSP_O2 \A \N \EA
  3745. # ______________________________________________________________________________
  3746. # 16_03!C2H3CHO+CH3<=>C4H7O1-1 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2
  3747. # ______________________________________________________________________________
  3748. # \REACTIONCLASS: \RSV_O2 \A \N \EA
  3749. # ______________________________________________________________________________
  3750. # 16_03!CH2CO+C2H5<=>C4H7O1-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2
  3751. # 16_03!CH3CHCO+CH3<=>C4H7O2-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2
  3752. # ______________________________________________________________________________
  3753. # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
  3754. # ______________________________________________________________________________
  3755. # *******************************************H ADDITION*********************************************!
  3756. # Reaction 298
  3757. pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5',
  3758. [(0.001, 'atm'), 2.550000e+06, 1.93, 5564.0],
  3759. [(0.01, 'atm'), 5.560000e+06, 1.83, 5802.0],
  3760. [(0.1, 'atm'), 1.210000e+09, 1.18, 7472.0],
  3761. [(1.0, 'atm'), 9.470000e+16, -1.03, 13413.0],
  3762. [(10.0, 'atm'), 4.500000e+28, -4.24, 23618.0],
  3763. [(100.0, 'atm'), 7.020000e+32, -5.22, 31754.0],
  3764. options='duplicate')
  3765. # \AUTHOR: !\REF: !
  3766. # FIT FROM 500-2000 K ERROR IN FIT 2%
  3767. # FIT FROM 500-2000 K ERROR IN FIT 2%
  3768. # FIT FROM 500-2000 K ERROR IN FIT 1%
  3769. # FIT FROM 500-2000 K ERROR IN FIT 6%
  3770. # FIT FROM 500-2000 K ERROR IN FIT 7%
  3771. # FIT FROM 500-2000 K ERROR IN FIT 18%
  3772. # Reaction 299
  3773. pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5',
  3774. [(0.001, 'atm'), 3.450000e+07, 1.81, 2263.0],
  3775. [(0.01, 'atm'), 8.060000e+07, 1.71, 2522.0],
  3776. [(0.1, 'atm'), 1.180000e+10, 1.1, 4077.0],
  3777. [(1.0, 'atm'), 6.020000e+15, -0.49, 8452.0],
  3778. [(10.0, 'atm'), 7.580000e+21, -2.14, 14245.0],
  3779. [(100.0, 'atm'), 2.290000e+21, -1.87, 17243.0],
  3780. options='duplicate')
  3781. # \AUTHOR: !\REF: !
  3782. # FIT FROM 500-2000 K ERROR IN FIT 0%
  3783. # FIT FROM 500-2000 K ERROR IN FIT 0%
  3784. # FIT FROM 500-2000 K ERROR IN FIT 2%
  3785. # FIT FROM 500-2000 K ERROR IN FIT 5%
  3786. # FIT FROM 500-2000 K ERROR IN FIT 6%
  3787. # FIT FROM 500-2000 K ERROR IN FIT 15%
  3788. # Reaction 300
  3789. pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3',
  3790. [(0.001, 'atm'), 7.830000e+09, 1.17, 1442.0],
  3791. [(0.01, 'atm'), 3.390000e+10, 1.0, 1895.0],
  3792. [(0.1, 'atm'), 3.700000e+13, 0.14, 4127.0],
  3793. [(1.0, 'atm'), 4.570000e+19, -1.54, 9061.0],
  3794. [(10.0, 'atm'), 8.570000e+23, -2.66, 14140.0],
  3795. [(100.0, 'atm'), 1.320000e+20, -1.46, 15383.0],
  3796. options='duplicate')
  3797. # \AUTHOR: !\REF: !
  3798. # FIT FROM 500-2000 K ERROR IN FIT 0%
  3799. # FIT FROM 500-2000 K ERROR IN FIT 1%
  3800. # FIT FROM 500-2000 K ERROR IN FIT 3%
  3801. # FIT FROM 500-2000 K ERROR IN FIT 5%
  3802. # FIT FROM 500-2000 K ERROR IN FIT 7%
  3803. # FIT FROM 500-2000 K ERROR IN FIT 20%
  3804. # Reaction 301
  3805. pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3',
  3806. [(0.001, 'atm'), 1.800000e+06, 1.76, 5900.0],
  3807. [(0.01, 'atm'), 3.460000e+06, 1.68, 6100.0],
  3808. [(0.1, 'atm'), 4.020000e+08, 1.1, 7574.0],
  3809. [(1.0, 'atm'), 1.210000e+16, -0.99, 13175.0],
  3810. [(10.0, 'atm'), 7.140000e+27, -4.23, 23319.0],
  3811. [(100.0, 'atm'), 1.000000e+33, -5.49, 31922.0],
  3812. options='duplicate')
  3813. # \AUTHOR: !\REF: !
  3814. # FIT FROM 500-2000 K ERROR IN FIT 2%
  3815. # FIT FROM 500-2000 K ERROR IN FIT 2%
  3816. # FIT FROM 500-2000 K ERROR IN FIT 1%
  3817. # FIT FROM 500-2000 K ERROR IN FIT 5%
  3818. # FIT FROM 500-2000 K ERROR IN FIT 7%
  3819. # FIT FROM 500-2000 K ERROR IN FIT 18%
  3820. # ______________________________________________________________________________
  3821. # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA
  3822. # ______________________________________________________________________________
  3823. # ______________________________________________________________________________
  3824. # \REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS \A \N \EA
  3825. # ______________________________________________________________________________
  3826. # ______________________________________________________________________________
  3827. # \REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS \A \N \EA
  3828. # ______________________________________________________________________________
  3829. # ______________________________________________________________________________
  3830. # \REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS \A \N \EA
  3831. # ______________________________________________________________________________
  3832. # ______________________________________________________________________________
  3833. # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
  3834. # ______________________________________________________________________________
  3835. # Reaction 302
  3836. reaction('C4H8-1 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0])
  3837. # \AUTHOR: !\REF:ANALOGY WITH C3H6+O
  3838. # ______________________________________________________________________________
  3839. # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA
  3840. # ______________________________________________________________________________
  3841. # ______________________________________________________________________________
  3842. # \REACTIONCLASS: \RADICAL_ADDITION\RO2 \A \N \EA
  3843. # ______________________________________________________________________________
  3844. # ------------------------------------------------------------------------------
  3845. # \ENDSUBMECH: \C4H8-1\C4H8-2
  3846. # ------------------------------------------------------------------------------
  3847. # ------------------------------------------------------------------------------
  3848. # \SUBMECH: \C4H6
  3849. # \MECHCOMMENTS: KPS, 22/07/2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT??
  3850. # \MECHWARNINGS: C4H4O IS STILL BEING USED FOR FURAN/VINYL KETENE
  3851. # \MECHWARNINGS: KPS, 03/08/2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED.
  3852. # ------------------------------------------------------------------------------
  3853. # ______________________________________________________________________________
  3854. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3855. # ______________________________________________________________________________
  3856. # ______________________________________________________________________________
  3857. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3858. # ______________________________________________________________________________
  3859. # ______________________________________________________________________________
  3860. # \REACTIONCLASS: \R_ADDITION\H \A \N \EA
  3861. # ______________________________________________________________________________
  3862. # ______________________________________________________________________________
  3863. # \REACTIONCLASS: \R_ADDITION\O \A \N \EA
  3864. # ______________________________________________________________________________
  3865. # ______________________________________________________________________________
  3866. # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA
  3867. # ______________________________________________________________________________
  3868. # ______________________________________________________________________________
  3869. # \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA
  3870. # ______________________________________________________________________________
  3871. # ==============================================================================
  3872. # \SUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23
  3873. # ==============================================================================
  3874. # ______________________________________________________________________________
  3875. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3876. # ______________________________________________________________________________
  3877. # ==============================================================================
  3878. # \ENDSUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23
  3879. # ==============================================================================
  3880. # ==============================================================================
  3881. # \SUBSPECIES: \FURAN
  3882. # ==============================================================================
  3883. # ______________________________________________________________________________
  3884. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3885. # ______________________________________________________________________________
  3886. # ==============================================================================
  3887. # \ENDSUBSPECIES: FURAN
  3888. # ==============================================================================
  3889. # ______________________________________________________________________________
  3890. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  3891. # ______________________________________________________________________________
  3892. # ______________________________________________________________________________
  3893. # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
  3894. # ______________________________________________________________________________
  3895. # \C2
  3896. # ______________________________________________________________________________
  3897. # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
  3898. # ______________________________________________________________________________
  3899. # ------------------------------------------------------------------------------
  3900. # \ENDSUBMECH: \C4H6
  3901. # ------------------------------------------------------------------------------
  3902. # ------------------------------------------------------------------------------
  3903. # \SUBMECH: \C4H612
  3904. # \MECHCOMMENTS:
  3905. # \MECHWARNINGS:
  3906. # ------------------------------------------------------------------------------
  3907. # ______________________________________________________________________________
  3908. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3909. # ______________________________________________________________________________
  3910. # ______________________________________________________________________________
  3911. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3912. # ______________________________________________________________________________
  3913. # ______________________________________________________________________________
  3914. # \REACTIONCLASS: \H_CAT_ISO \A \N \EA
  3915. # ______________________________________________________________________________
  3916. # ______________________________________________________________________________
  3917. # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
  3918. # ______________________________________________________________________________
  3919. # ______________________________________________________________________________
  3920. # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
  3921. # ______________________________________________________________________________
  3922. # ------------------------------------------------------------------------------
  3923. # \ENDSUBMECH: \C4H612
  3924. # ------------------------------------------------------------------------------
  3925. # ------------------------------------------------------------------------------
  3926. # \SUBMECH: \C4H6-2
  3927. # \MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ/YL WORK
  3928. # \MECHWARNINGS:
  3929. # ------------------------------------------------------------------------------
  3930. # ------------------------------------------------------------------------------
  3931. # \ENDSUBMECH: \C4H6-2
  3932. # ------------------------------------------------------------------------------
  3933. # ------------------------------------------------------------------------------
  3934. # \SUBMECH: \C4H4
  3935. # \MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM.
  3936. # \MECHWARNINGS:
  3937. # ------------------------------------------------------------------------------
  3938. # ______________________________________________________________________________
  3939. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3940. # ______________________________________________________________________________
  3941. # ______________________________________________________________________________
  3942. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  3943. # ______________________________________________________________________________
  3944. # ______________________________________________________________________________
  3945. # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
  3946. # ______________________________________________________________________________
  3947. # ______________________________________________________________________________
  3948. # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
  3949. # ______________________________________________________________________________
  3950. # ______________________________________________________________________________
  3951. # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
  3952. # ______________________________________________________________________________
  3953. # ______________________________________________________________________________
  3954. # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
  3955. # ______________________________________________________________________________
  3956. # ______________________________________________________________________________
  3957. # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
  3958. # ______________________________________________________________________________
  3959. # ______________________________________________________________________________
  3960. # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
  3961. # ______________________________________________________________________________
  3962. # ______________________________________________________________________________
  3963. # \REACTIONCLASS: \MISCELLANEOUS \A \N \EA
  3964. # ______________________________________________________________________________
  3965. # ------------------------------------------------------------------------------
  3966. # \ENDSUBMECH: \C4H4
  3967. # ------------------------------------------------------------------------------
  3968. # ------------------------------------------------------------------------------
  3969. # \SUBMECH: \C4H2
  3970. # \MECHCOMMENTS:
  3971. # \MECHWARNINGS:
  3972. # ------------------------------------------------------------------------------
  3973. # ______________________________________________________________________________
  3974. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3975. # ______________________________________________________________________________
  3976. # ______________________________________________________________________________
  3977. # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
  3978. # ______________________________________________________________________________
  3979. # ______________________________________________________________________________
  3980. # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
  3981. # ______________________________________________________________________________
  3982. # ------------------------------------------------------------------------------
  3983. # \ENDSUBMECH: \C4H2
  3984. # ------------------------------------------------------------------------------
  3985. # ------------------------------------------------------------------------------
  3986. # \SUBMECH: \NC3H7CHO
  3987. # \MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4/C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED.
  3988. # \MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM
  3989. # \MECHWARNINGS:
  3990. # ------------------------------------------------------------------------------
  3991. # ______________________________________________________________________________
  3992. # \REACTIONCLASS: \UNIMOL \A \N \EA
  3993. # ______________________________________________________________________________
  3994. # \REACTIONCLASS: \RADICAL_DECOMP \A \N \EA
  3995. # ______________________________________________________________________________
  3996. # ==============================================================================
  3997. # \SUBSPECIES: \C2H5CHCO
  3998. # ==============================================================================
  3999. # ______________________________________________________________________________
  4000. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  4001. # ______________________________________________________________________________
  4002. # ==============================================================================
  4003. # \ENDSUBSPECIES: \C2H5CHCO
  4004. # ==============================================================================
  4005. # ==============================================================================
  4006. # \SUBSPECIES: \SC3H5CHO
  4007. # ==============================================================================
  4008. # ______________________________________________________________________________
  4009. # \REACTIONCLASS: \UNIMOL \A \N \EA
  4010. # ______________________________________________________________________________
  4011. # ______________________________________________________________________________
  4012. # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
  4013. # ______________________________________________________________________________
  4014. # ______________________________________________________________________________
  4015. # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
  4016. # ______________________________________________________________________________
  4017. # ______________________________________________________________________________
  4018. # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA
  4019. # ______________________________________________________________________________
  4020. # ==============================================================================
  4021. # \ENDSUBSPECIES: \SC3H5CHO
  4022. # ==============================================================================
  4023. # ==============================================================================
  4024. # \SUBSPECIES: \C2H3COCH3
  4025. # ==============================================================================
  4026. # ______________________________________________________________________________
  4027. # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
  4028. # ______________________________________________________________________________
  4029. # ==============================================================================
  4030. # \ENDSUBSPECIES: \C2H3COCH3
  4031. # ==============================================================================
  4032. # ------------------------------------------------------------------------------
  4033. # \ENDSUBMECH: \NC3H7CHO
  4034. # ------------------------------------------------------------------------------
  4035. # ------------------------------------------------------------------------------
  4036. # \SUBMECH: \C2H5COCH3
  4037. # \MECHCOMMENTS: KPS, 22/07/2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN?
  4038. # \MECHCOMMENTS: KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3 (METHYL VINYL KETONE) IN HIS FURANS MECHANISMS.
  4039. # \MECHWARNINGS:
  4040. # ------------------------------------------------------------------------------
  4041. # ______________________________________________________________________________
  4042. # \REACTIONCLASS: \UNIMOL \A \N \EA
  4043. # ______________________________________________________________________________
  4044. # \\WARNING: REACTION CLASS MISSING?
  4045. # ______________________________________________________________________________
  4046. # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
  4047. # ______________________________________________________________________________
  4048. # ______________________________________________________________________________
  4049. # \REACTIONCLASS: \R_DECOMP \A \N \EA
  4050. # ______________________________________________________________________________
  4051. # ______________________________________________________________________________
  4052. # \REACTIONCLASS: \R_O2 \A \N \EA
  4053. # ______________________________________________________________________________
  4054. # no NC5H12
  4055. # ------------------------------------------------------------------------------
  4056. # ------------------------------------------------------------------------------
  4057. # ------------------------------------------------------------------------------
  4058. # Ethanol sub-mech
  4059. # REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010
  4060. # REF:CURRAN, FIT TO NIST DATABASE
  4061. # REF:JUAN LI'S PHD THESIS
  4062. # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
  4063. # REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174
  4064. # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
  4065. # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
  4066. # REF:TAYLOR ET AL. 1996
  4067. # REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA
  4068. # REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608,
  4069. # REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION
  4070. # REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29
  4071. # REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348
  4072. # REF:CHANGED PRODUCTS FROM CH3+HCO
  4073. # REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010
  4074. # REF:ESTIMATED FROM CW ZHOU BUTANOL+OH
  4075. # REF:ANAOLGY WITH C2H5OH+HO2
  4076. # REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703
  4077. # REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004
  4078. # REF:1/ 2 OF C4H10+C2H5
  4079. # REF:ESTIMATE
  4080. # REF:CURRAN, FIT TO NIST DATABASE
  4081. # REF:WKM CALCULATION.
  4082. # REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933
  4083. # FORMIC ACID CATALYZED KETO-ENOL ISOMERIZATION
  4084. # \REACTIONCLASS: \AROMATIC_GROWTH not added
  4085. # !!!end of aramco 2.0
  4086. # Ethanol sub-mech
  4087. # Reaction 303
  4088. reaction('C2H5 + O <=> CH3CHO + H', [1.100000e+14, 0.0, 0.0])
  4089. # Reaction 304
  4090. pdep_arrhenius('C2H5 + O2 <=> CH3CHO + OH',
  4091. [(0.04, 'atm'), 4.908000e-06, 4.76, 254.3],
  4092. [(1.0, 'atm'), 6.803000e-02, 3.57, 2643.0],
  4093. [(10.0, 'atm'), 8.265000e+02, 2.41, 5285.0])
  4094. # Reaction 305
  4095. falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)',
  4096. kf=[2.450000e+22, -1.74, 86355.0],
  4097. kf0=[1.030000e+59, -11.3, 95912.5],
  4098. falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0))
  4099. # Reaction 306
  4100. falloff_reaction('CH3CHO (+ M) <=> CH4 + CO (+ M)',
  4101. kf=[2.720000e+21, -1.74, 86355.0],
  4102. kf0=[1.144000e+58, -11.3, 95912.5],
  4103. falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0))
  4104. # REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010
  4105. # Reaction 307
  4106. reaction('CH3CHO + H <=> CH3CO + H2', [6.550000e+04, 2.58, 1220.0])
  4107. # DC CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0
  4108. # REF:CURRAN, FIT TO NIST DATABASE
  4109. # Reaction 308
  4110. reaction('CH3CHO + O <=> CH3CO + OH', [5.940000e+12, 0.0, 1868.0])
  4111. # REF:JUAN LI'S PHD THESIS
  4112. # Reaction 309
  4113. reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.0])
  4114. # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
  4115. # Reaction 310
  4116. reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.010000e+13, 0.0, 39150.0])
  4117. # REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174
  4118. # Reaction 311
  4119. reaction('CH3CHO + CH3 <=> CH3CO + CH4', [7.080000e-04, 4.58, 1966.0])
  4120. # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
  4121. # Reaction 312
  4122. reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.010000e+12, 0.0, 11920.0])
  4123. # REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
  4124. # REF:TAYLOR ET AL. 1996
  4125. # DC! CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0
  4126. # DC CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0
  4127. # Reaction 313
  4128. pdep_arrhenius('C2H4 + OH <=> CH3CHO + H',
  4129. [(0.01, 'atm'), 2.370000e-07, 5.3, -2050.6],
  4130. [(0.025, 'atm'), 8.730000e-05, 4.57, -618.0],
  4131. [(0.1, 'atm'), 4.030000e-01, 3.54, 1881.7],
  4132. [(1.0, 'atm'), 2.380000e-02, 3.91, 1722.7],
  4133. [(10.0, 'atm'), 8.250000e+08, 1.01, 10507.3],
  4134. [(100.0, 'atm'), 6.800000e+09, 0.81, 13867.3])
  4135. # REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA
  4136. # REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608,
  4137. # REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION
  4138. # REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29
  4139. # REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348
  4140. # REF:CHANGED PRODUCTS FROM CH3+HCO
  4141. # Reaction 314
  4142. pdep_arrhenius('C2H5OH <=> C2H4 + H2O',
  4143. [(0.001, 'atm'), 3.410000e+59, -14.2, 83672.6],
  4144. [(0.01, 'atm'), 2.620000e+57, -13.3, 85262.2],
  4145. [(0.1, 'atm'), 1.650000e+52, -11.5, 84745.6],
  4146. [(1.0, 'atm'), 5.230000e+43, -8.9, 81506.7],
  4147. [(10.0, 'atm'), 4.590000e+32, -5.6, 76062.4],
  4148. [(100.0, 'atm'), 3.840000e+20, -2.06, 69465.5])
  4149. # Reaction 315
  4150. pdep_arrhenius('C2H5OH <=> C2H5 + OH',
  4151. [(0.001, 'atm'), 8.100000e+46, -11.3, 111053.4],
  4152. [(0.01, 'atm'), 1.860000e+56, -13.5, 107238.4],
  4153. [(0.1, 'atm'), 4.650000e+63, -15.0, 109622.8],
  4154. [(1.0, 'atm'), 4.460000e+65, -14.9, 112345.0],
  4155. [(10.0, 'atm'), 2.790000e+61, -13.4, 113080.2],
  4156. [(100.0, 'atm'), 6.170000e+51, -10.3, 109940.7])
  4157. # Reaction 316
  4158. reaction('C2H5OH + O2 <=> SC2H4OH + HO2', [1.500000e+13, 0.0, 50150.0])
  4159. # REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010
  4160. # Reaction 317
  4161. reaction('C2H5OH + H <=> SC2H4OH + H2', [8.790000e+03, 2.68, 2910.0])
  4162. # Reaction 318
  4163. reaction('C2H5OH + OH <=> SC2H4OH + H2O', [7.520000e+04, 2.49, -1474.0])
  4164. # MITTAL 2014
  4165. # Test_14 by Yang Li-----------------------------------------------------------------------------------!
  4166. # !REF:ESTIMATED FROM CW ZHOU BUTANOL+OH
  4167. # C2H5OH+HO2<=>SC2H4OH+H2O2 1.230E-004 5.260 7475.1 !MITTAL 2014 !Adamu was 2.45e-5
  4168. # Reaction 319
  4169. reaction('C2H5OH + HO2 <=> SC2H4OH + H2O2', [7.000000e-05, 5.26, 7475.1])
  4170. # Test_14 by Yang Li-----------------------------------------------------------------------------------!
  4171. # REF:ANAOLGY WITH C2H5OH+HO2
  4172. # REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703
  4173. # Reaction 320
  4174. reaction('C2H5OH + O <=> SC2H4OH + OH', [1.450000e+05, 2.47, 876.0])
  4175. # REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004
  4176. # Reaction 321
  4177. reaction('C2H5OH + CH3 <=> SC2H4OH + CH4', [1.993000e+01, 3.37, 7634.0])
  4178. # REF:1/ 2 OF C4H10+C2H5
  4179. # REF:ESTIMATE
  4180. # DC C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0
  4181. # REF:CURRAN, FIT TO NIST DATABASE
  4182. # REF:WKM CALCULATION.
  4183. # Reaction 322
  4184. pdep_arrhenius('SC2H4OH <=> CH3CHO + H',
  4185. [(0.001, 'atm'), 5.690000e+52, -13.38, 45049.0],
  4186. [(0.01, 'atm'), 3.290000e+56, -14.12, 48129.0],
  4187. [(0.1, 'atm'), 8.580000e+57, -14.16, 50743.0],
  4188. [(1.0, 'atm'), 5.360000e+55, -13.15, 51886.0],
  4189. [(10.0, 'atm'), 1.660000e+48, -10.64, 50297.0],
  4190. [(20.0, 'atm'), 8.260000e+44, -9.59, 49218.0],
  4191. [(50.0, 'atm'), 1.010000e+40, -8.06, 47439.0],
  4192. [(100.0, 'atm'), 1.100000e+36, -6.84, 45899.0])
  4193. # REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933
  4194. # Reaction 323
  4195. pdep_arrhenius('SC2H4OH + O2 <=> CH3CHO + HO2',
  4196. [(0.01, 'atm'), 5.260000e+17, -1.637, 838.0],
  4197. [(0.1, 'atm'), 5.260000e+17, -1.637, 838.0],
  4198. [(1.0, 'atm'), 5.280000e+17, -1.638, 839.0],
  4199. [(10.0, 'atm'), 1.540000e+18, -1.771, 1120.0],
  4200. [(100.0, 'atm'), 3.780000e+20, -2.429, 3090.0])
  4201. # REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933