Two theoretical simulations of hydrocarbons thermal cracking: Reactive force field and density functional calculations

Journal of Molecular Structure: THEOCHEM

Volumn 852, Issue 1-3, 2008, Pages 62-70

  Leininger, J Philippe ^a,b   Minot, Christian ^b   Lorant, François ^a  

^a IFP ENERGIES NOUVELLES   (France)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 39749128363     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.12.031     Document Type: Article

References (48)

1. Poutsma M.L. Energ. Fuel. 4 (1990) 113-131
2. Jess A. Fuel 75 (1996) 1441-1448
3. H. Freund, W.N. Olmstead, Div. Petr. Chem. Am. Chem. Soc., Los Angeles meeting, 470-477.
4. Wagner H.G. In: Siegla D.C., and Smith G.W. (Eds). Particulate Carbon, Formation during Combustion (1981), Plenum Press, New York, London 1
5. Vandenbroucke M., Behar F., and Rudkiewicz J.L. Org. Geochem. 30 (1999) 1105-1125
6. Gräber W.-D., and Hüttinger K.J. Fuel 61 (1982) 505-509
7. Yang J., and Lu M. Environ. Sci. Technol. 39 (2005) 3077-3082
8. Leininger J.P., Lorant F., Minot C., and Behar F. Energ. Fuel. 20 6 (2006) 2518-2530
9. Smith C.M., and Savage P.E. Energ. Fuel. 6 (1992) 195-202
10. Smith C.M., and Savage P.E. AIChE 39 (1993) 1355-1362
11. Behar F., Budzinski H., Vandenbroucke M., and Tang Y. Energ. Fuel. 13 (1999) 471-481
12. Lorant F., Behar F., Vandenbroucke M., McKinney D.E., and Tang Y. Energ. Fuel. 14 (2000) 1143-1155
13. van Duin A.C.T., Dasgupta S., Lorant F., and Goddard III W.A. J. Phys. Chem. A 105 (2001) 9396
14. Strachan A., van Duin A.C.T., Chakraborty D., Dasgupta S., and Goddard III W.A. Phys. Rev. Lett. 91 (2003) 098301
15. Zhang Q., Cagin T., van Duin A.C.T., Goddard III W.A., Qi Y., and Hector Jr. L.G. Phys. Rev. Lett. 69 (2004) 045423
16. van Duin A.C.T., Strachan A., Stewman S., Zhang Q., Xu X., and Goddard III W.A. J. Phys. Chem. A 17 (2003) 3803
17. Chenoweth K., Cheung S., van Duin A.C.T., Goddard III W.A., and Kober E. J. Am. Chem. Soc. 127 (2005) 7192
18. Tersoff J. Phys. Rev. B 37 (1988) 6991
19. Brenner D.W. Phys. Rev. B 42 (1990) 9458
20. Mortier W.J., Swapan K., Ghosh S.K., and Shankar S.I. J. Am. Chem. Soc. 108 15 (1986) 4315
21. Jaguar 5.5 and 6.5, Schrödinger, Inc.: Portland, OR, p. 1991-2005.
22. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
23. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200-206
24. Adamo C., and Barone V. J. Chem. Phys. 108 (1998) 664-675
25. Boese A.D., and Martin J.M.L. J. Chem. Phys. 121 (2004) 3405-3416
26. Zhang Q., Bell R., and Truong T.N. J. Phys. Chem. 99 (1995) 592
27. Truong T.N., and Duncan W.J. J. Chem. Phys. 101 9 (1994) 7408
28. A. Frisch, M.J., Frisch, Gaussian 98 Users Reference, Gaussian Inc.: Pittsburgh, PA, 1998, p. 75.
29. Durant J.L. Chem. Phys. Lett. 256 (1996) 595
30. Hehre W.J., Ditchfield R., and Pople J.A. Chem. Phys. 56 (1972) 2257
31. Wong M.W., and Radom L. J. Phys. Chem. A 102 (1998) 2237-2245
32. Parker C.L., and Cooksy A.L. J. Phys. Chem. A 102 (1998) 6186-6190
33. Lynch B.J., Fast P.L., Harris M., and Truhlar D.G. J. Phys. Chem. A 104 (2000) 4811-4815
34. Smith D.M., Nicolaides A., Golding B.T., and Radom L. J. Am. Chem. Soc. 120 (1998) 10223-10233
35. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502-16513
36. Truhlar D.G. J. Comp. Chem. 12 (1991) 266-270
37. Glasstone S., Laidler K.J., and Eyring H. The Theory of Rate Processes (1941), McGraw-Hill, New York
38. Wigner E.P.Z. Phys. Chem. B19 (1932) 203
39. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
40. Leininger J.-P., Minot C., and Lorant F. J. Phys. Chem. A 111 16 (2007) 3082-3090
41. Nicovich J.M., and Ravishankara A.R. J. Phys. Chem. 88 (1984) 2534-2541
42. Barckholtz C., Barckholtz T.A., and Hadad C.M. J. Phys. Chem. A 105 (2001) 140-152
43. Pitsch H. Detailed kinetic reaction mechanism for ignition and oxidation of α-methylnaphthalene. Proc. Combust. Inst. 26 (1996) 271
44. McMillen D.F., Trevor P.L., and Golden D.M. J. Am. Chem. Soc. 102 (1980) 7400-7402
45. Stein S.E., and Brown R.L. J. Am. Chem. Soc. 113 (1991) 787-793
46. Poutsma M.L. J. Anal. Appl. Pyrol. 54 (2000) 5-35
47. Mousavipour S.H., and Homayoon Z. J. Phys. Chem. A 107 (2003) 8566-8574
48. Zhu R.S., Xu Z.F., and Lin M.C. J. Chem. Phys. 120 (2004) 6566-6573