Experimental and numerical studies of ethanol decomposition reactions

Journal of Physical Chemistry A

Volumn 108, Issue 38, 2004, Pages 7671-7680

  Li, Juan ^a   Kazakov, Andrei ^a   Dryer, Frederick L ^a  

^a Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL KINETIC MODELING; MARINOV'S MODELS; UNIMOLECULAR DECOMPOSITION; VARIABLE PRESSURE LOW REACTORS (VPFR);

CHEMICAL REACTORS; ELECTRON TUNNELING; FOURIER TRANSFORM INFRARED SPECTROSCOPY; FREE RADICALS; GAS CHROMATOGRAPHY; MATHEMATICAL MODELS; PYROLYSIS; QUANTUM THEORY; RATE CONSTANTS;

ETHANOL;

EID: 4944233300     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0480302     Document Type: Article

References (48)

1. Herzler, J.; Tsang, W.; Manion, J. A. J. Phys. Chem. 1997, 101, 5500.
2. Tsang, W. Presented at the 2nd Joint U. S. Sectional Meeting of the Combustion Institute, Oakland, CA, 2001; Paper 92.
3. Alternatives to Traditional Transportation Fuels 1996; DOE/EIA-0585 (96); Energy Information Administration; http://tonto.eia.doc.gov/FIPROOT/ altemativefuels/58596.pdf.
4. Marinov, M. N. Int. J. Chem. Kinet. 1999, 31, 183.
5. Li, J.; Kazakov, A.; Dryer, F. L. Int. J. Chem. Kinet. 2001, 33, 859.
6. Park, J.; Chen, R.; Chen, J.; Lin, M. C. Presented at Eastern States Section Fall Technical Meeting of the Combustion Institute, Hilton Head, SC, 2001; Paper 187.
7. Park, J.; Zhu, R. S.; Lin, M. C. J. Chem. Phys. 2002, 117, 3224.
8. Emdee, J. L.; Brezinsky, K.; Olassman, I. J. Phys. Chem. 1992, 96, 2151.
9. Held, T. J. Ph.D. Thesis, Mechanical and Aerospace Engineering Department, Princeton University, Princeton, NJ, 1993.
10. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
11. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
12. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
13. (b) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
14. (c) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
15. (d) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
16. Baboul, A. G.; Curtiss, L. A.; Redfem, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.I.; Gaussian, Inc.: Pittsburgh, PA, 1998.
18. Butkovskaya, N. I.; Zhao, Y.; Setser, D. W. J. Phys. Chem. 1994, 98, 10779.
19. Frenkel, M.; Chirico, R. D.; Friend, D. G.; Hong, X.; Laesecke, A.; Magee, J. W.; Perkins, R. A. TRC Thermodynamic Tables, Hydrocarbons; Thermodynamic Research Center: College Station, TX, 1986.
20. Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4th ed.; Journal of Physical Chemistry Reference Data; American Chemical Society: Washington, DC, 1998; Monograph 9.
21. Ruscic, B.; Litorja, M.; Asher, R. J. Phys. Chem. A 1999, 103, 8625.
22. Johnson, R.; Hudgens, J. J. Phys. Chem. 1996, 100, 19874.
23. Mokrushin, V.; Bedanov, V.; Tsang, W.; Zachariah, M.; Knyazev, V. ChemRate, version 1.19; MIST: Gaithersburg, MD, 2002.
24. Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell Scientific Publications: Oxford, U.K., 1990.
25. Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471.
26. (a) Du, H.; Hessler, J. P.; Ogren, P. J. J. Phys. Chem. 1996, 100, 974.
27. (b) Pesa, M.; Pilling, M. J.; Robertson, S. H.; Wardlaw, D. M. J. Phys. Chem. A 1998, 702, 8526.
28. (c) Forst, W. J. Phys. Chem. 1991, 95, 3612.
29. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. 1996, 700, 16899.
30. (a) Marcus, R. A. J. Chem. Phys. 1966, 45, 2138.
31. (b) Miller, W. H. J. Am. Chem. Soc. 1979, 101, 6810.
32. Eckart, C. Phys. Rev. 1930, 35, 1303.
33. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. A 2001, 105, 3196.
34. Kee, R. J.; Dixon-Lewis, G.; Warnatz, J.; Coltrin, M. E.; Miller, J. A.; Moffat, H. K. A FORTRAN Computer Code Package for the Evaluation of Gas-Phase, Multicomponent Transport Properties; Sandia National Laboratories Report SAND 86-8246B; Sandia: Albuquerque, NM, 1986.
35. Just, Th.; Troe, J. J. Phys. Chem. 1980, 84, 3068.
36. Just, Th. Presented at the 25th Symposium (International) on Combustion; The Combustion Institute, Pittsburgh, PA, 1994; Paper 687.
37. Sun, H.; Bozzelli, J. W. J. Phys. Chem. A 2001, 105, 9543.
38. Curtiss, L. A.; Lucas, D. J.; Pople J. A. J. Chem. Phys. 1995, 102, 3292.
39. Weibel, J. D.; Jackels, C. F.; Swofford, R. L. J. Chem. Phys. 2002, 117, 4245.
40. Astholz, D. C.; Troe, J.; Wieters, W. J. Chem. Phys. 1979, 70, 5107.
41. Witschel, W.; Hartwigsen, C. Chem. Phys. Lett. 1997, 273, 304.
42. Knyazev, V. D. J. Phys. Chem. A 1998, 102, 3916.
43. Marston, C. C.; Balint-Kuri, G. G. J. Chem. Phys. 1989, 91, 3571.
44. Lay, T. H.; Krasnoperov, L. N.; Venanzi, C. A.; Bozzelli, J. W.; Shokhirev, N. V. J. Phys. Chem. 1996, 100, 8240.
45. Van Speybroeck, V.; Van Neck, D.; Waroquier, M.; Wauters, S.; Saeys, M.; Marin, G. B. J. Phys. Chem. A 2000, 104, 10939.
46. Dimeo, R. M. DAVE: Data Analysis and Visualization Environment. NIST: Gaithersburg, MD, http://www.ncnr.nist.gov/dave/documentation/methylcalc.pdf (2002).
47. Anderson, E.; Bai, Z.; Bischof, C.; Blackford, S.; Demmel, J.; Dongarra, J.; Du Croz, J.; Greenbaum, A.; Hammarling, S.; McKenney, A.; Sorensen, D. LAPACK Users' Guide, 3rd ed.; SIAM: Philadelphia, PA, 1999.
48. Beyer, T.; Swinehart, D. F. Algorithm 448: number of multiply-restricted partitions. Comm. Assoc. Comput. Machines 1973, 16, 379.