A reactive molecular dynamics study of n -heptane pyrolysis at high temperature

Journal of Physical Chemistry A

Volumn 117, Issue 16, 2013, Pages 3266-3278

  Ding, Junxia ^a   Zhang, Liang ^a   Zhang, Yan ^a   Han, Ke Li ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

APPARENT ACTIVATION ENERGY; INTERMEDIATE REACTIONS; INTERMOLECULAR REACTIONS; KINETICS BEHAVIORS; PYROLYSIS PROCESS; REACTIVE MOLECULAR DYNAMICS; TEMPERATURE RANGE; UNIMOLECULAR DISSOCIATION;

COMPUTER SIMULATION; DISSOCIATION; MOLECULAR DYNAMICS; PARAFFINS; REACTION INTERMEDIATES; REACTION KINETICS;

HEPTANE;

EID: 84876839358     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp311498u     Document Type: Article

References (70)

1. Warnatz, J. Combustion Chemistry; Springer-Verlag: New York, 1984.
2. Huchnall, D. J. Chemistry of Hydrocarbon Combustion; Chapman & Hall: New York, 1985.
3. Westbrook, C. K.; Dryer, F. L. Prog. Energy Combust. Sci. 1984, 10, 1-57
4. Held, T. J.; Marchese, A. J.; Dryer, F. L. Combust. Sci. Technol. 1997, 123, 107-146
5. Dagaut, P.; Reuillon, M.; Cathonnet, M. Combust. Sci. Technol. 1993, 95, 233-260
6. Dagaut, P.; Reuillon, M.; Cathonnet, M. Combust. Sci. Technol. 1994, 103, 315-336
7. Dagaut, P.; Reuillon, M.; Cathonnet, M. Combust. Flame 1995, 101, 132-140
8. Dagaur, P.; Koch, R.; Cathonnet, M. Combust. Sci. Technol. 1997, 122, 345-361
9. Bajus, M.; Veselý, V.; Leclercq, P. A.; Rijks, J. A. Ind. Eng. Chem. Prod. Res. Dev. 1979, 18, 30-37
10. Simmie, J. M. Prog. Energy Combust. Sci. 2003, 29, 599-634
11. Westbrook, C. K.; Pitz, W. J.; Herbinet, O.; Curran, H. J.; Silke, E. J. Combust. Flame 2009, 156, 181-199
12. Battin-Leclerc, F. Prog. Energy Combust. Sci. 2008, 34, 440-498
13. Yu, J.; Eser, S. Ind. Eng. Chem. Res. 1997, 36, 574-584
14. Miller, J. A.; Kee, R. J.; Westbrook, C. K. Annu. Rev. Phys. Chem. 1990, 41, 345-387
15. Wang, H.; Frenklach, M. Combust. Flame 1997, 110, 173-221
16. Richter, H.; Howard, J. B. Prog. Energy Combust. Sci. 2000, 26, 565-608
17. Qin, Z.; Lissianski, V. V.; Yang, H.; Gardiner, W. C.; Davis, S. G.; Wang, H. Proc. Combust. Inst. 2000, 28, 1663-1669
18. Gardiner, W. C. Gas-Phase Combustion Chemistry; Springer-Verlag: New York, 2000.
19. Dagaut, P. Phys. Chem. Chem. Phys. 2002, 4, 2079-2094
20. Pierucci, S.; Ranzi, E. Comput. Chem. Eng. 2008, 32, 805-826
21. Lu, T.; Law, C. K. Prog. Energy Combust. Sci. 2009, 35, 192-215
22. Black, G.; Curran, H. J.; Pichon, S.; Simmie, J. M.; Zhukov, V. Combust. Flame 2010, 157, 363-373
23. Dagaut, P.; Togbé, C. Energy Fuels 2009, 23, 3527-3535
24. Dagaut, P.; Togbé, C. Fuel 2010, 89, 280-286
25. Feng, Y.; Niiranen, J. T.; Bencsura, A.; Knyazev, V. D.; Gutman, D.; Tsang, W. J. Phys. Chem. 1993, 97, 871-880
26. Curran, H. J.; Gaffuri, P.; Pitz, W. J.; Westbrook, C. K. Combust. Flame 1998, 114, 149-177
27. Appleby, W. G.; Avery, W. H.; Meerbott, W. K. J. Am. Chem. Soc. 1947, 69, 2279-2285
28. Aribike, D. S.; Susu, A. A. Thermochim. Acta 1988, 127, 247-258
29. Chakraborty, J. P.; Kunzru, D. J. Anal. Appl. Pyrolysis 2009, 86, 44-52
30. Pant, K. K.; Kunzru, D. J. Anal. Appl. Pyrolysis 1996, 36, 103-120
31. Yuan, T.; Zhang, L.; Zhou, Z.; Xie, M.; Ye, L.; Qi, F. J. Phys. Chem. A 2011, 115, 1593-1601
32. Alexiou, A.; Williams, A. Fuel 1995, 74, 153-158
33. Pant, K. K.; Kunzru, D. Ind. Eng. Chem. Res. 1997, 36, 2059-2065
34. Xie, W.; Fang, W.; Li, D.; Xing, Y.; Guo, Y.; Lin, R. Energy Fuels 2009, 23, 2997-3001
35. Aribike, D. S.; Susu, A. A. Thermochim. Acta 1988, 127, 259-273
36. Minetti, R.; Carlier, M.; Ribaucour, M.; Therssen, E.; Sochet, L. R. Combust. Flame 1995, 102, 298-309
37. Murata, M.; Saito, S.; Amano, A.; Maeda, S. J. Chem. Eng. Jpn. 1973, 6, 252-258
38. Ranzi, E.; Gaffuri, P.; Faravelli, T.; Dagaut, P. Combust. Flame 1995, 103, 91-106
39. Ding, J.; Zhang, L.; Han, K. Combust. Flame 2011, 158, 2314-2324
40. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471
41. Chang, J.; Lian, P.; Wei, D.-Q.; Chen, X.-R.; Zhang, Q.-M.; Gong, Z.-Z. Phys. Rev. Lett. 2010, 105, 188302
42. Bühl, M.; Chaumont, A.; Schurhammer, R.; Wipff, G. J. Phys. Chem. B 2005, 109, 18591-18599
43. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A., III. J. Phys. Chem. A 2001, 105, 9396-9409
44. Russo, M. F., Jr.; van Duin, A. C. T. Nucl. Instrum. Methods Phys. Res., Sect. B 2011, 269, 1549-1554
45. Strachan, A.; van Duin, A. C. T.; Chakraborty, D.; Dasgupta, S.; Goddard, W. A., III. Phys. Rev. Lett. 2003, 91, 098301
46. Strachan, A.; Kober, E. M.; van Duin, A. C. T.; Oxgaard, J.; Goddard, W. A., III. J. Chem. Phys. 2005, 122, 054502-054510
47. van Duin, A. C. T.; Zeiri, Y.; Dubnikova, F.; Kosloff, R.; Goddard, W. A., III. J. Am. Chem. Soc. 2005, 127, 11053-11062
48. van Duin, A. C. T.; Strachan, A.; Stewman, S.; Zhang, Q.; Xu, X.; Goddard, W. A., III. J. Phys. Chem. A 2003, 107, 3803-3811
49. Zhang, Q.; ÇaǧIn, T.; van Duin, A.; Goddard, W. A., III; Qi, Y.; Hector, L. G., Jr. Phys. Rev. B 2004, 69, 045423
50. Chenoweth, K.; Cheung, S.; van Duin, A. C. T.; Goddard, W. A., III; Kober, E. M. J. Am. Chem. Soc. 2005, 127, 7192-7202
51. Cheung, S.; Deng, W.-Q.; van Duin, A. C. T.; Goddard, W. A., III. J. Phys. Chem. A 2005, 109, 851-859
52. Han, S. S.; Kang, J. K.; Lee, H. M.; van Duin, A. C. T.; Goddard, W. A., III. J. Chem. Phys. 2005, 123, 114704
53. Han, S. S.; van Duin, A. C. T.; Goddard, W. A., III; Lee, H. M. J. Phys. Chem. A 2005, 109, 4575-4582
54. Chenoweth, K.; van Duin, A. C. T.; Goddard, W. A., III. J. Phys. Chem. A 2008, 112, 1040-1053
55. Chenoweth, K.; van Duin, A. C. T.; Dasgupta, S.; Goddard, W. A., III. J. Phys. Chem. A 2009, 113, 1740-1746
56. Page, A. J.; Moghtaderi, B. J. Phys. Chem. A 2009, 113, 1539-1547
57. Lummen, N. Phys. Chem. Chem. Phys. 2010, 12, 7883-7893
58. Wang, Q.-D.; Wang, J.-B.; Li, J.-Q.; Tan, N.-X.; Li, X.-Y. Combust. Flame 2011, 158, 217-226
59. Liu, L.; Bai, C.; Sun, H.; Goddard, W. A., III. J. Phys. Chem. A 2011, 115, 4941-4950
60. Tersoff, J. Phys. Rev. B 1988, 37, 6991-7000
61. Brenner, D. W. Phys. Rev. B 1990, 42, 9458-9471
62. Lee, C. S.; Park, S. W.; Kwon, S. I. Energy Fuels 2005, 19, 2201-2208
63. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
64. Rice, F. O. J. Am. Chem. Soc. 1931, 53, 1959-1972
65. Kossiakoff, A.; Rice, F. O. J. Am. Chem. Soc. 1943, 65, 590-595
66. Lourderaj, U.; McAfee, J. L.; Hase, W. L. J. Chem. Phys. 2008, 129, 094701-094710
67. Hunter, K. C.; East, A. L. L. J. Phys. Chem. A 2002, 106, 1346-1356
68. Knyazev, V. D. J. Phys. Chem. A 2007, 111, 3875-3883
69. Luo, Y.-R. Handbook of Bond Dissociation Energies in Organic Compounds; CRC Press: Boca Raton, 2003.
70. Jiang, D.-e.; van Duin, A. C. T.; Goddard, W. A., III.; Dai, S. J. Phys. Chem. A 2009, 113, 6891-6894