Thermal decomposition reaction and a comprehensive kinetic model of dimethyl ether

International Journal of Chemical Kinetics

Volumn 40, Issue 1, 2008, Pages 1-18

  Zhao, Zhenwei ^a   Chaos, Marcos ^a   Kazakov, Andrei ^a,b   Dryer, Frederick L ^a  

^a Princeton University   (United States)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIMETHYL ETHER (DME); FLOW REACTOR; RADICAL ABSTRACTION;

HIGH TEMPERATURE EFFECTS; KINETICS; MATHEMATICAL MODELS; OXIDATION; PYROLYSIS;

ETHERS;

EID: 37049034684     PISSN: 05388066     EISSN: 10974601     Source Type: Journal    
DOI: 10.1002/kin.20285     Document Type: Article

References (71)

1. Fischer, S. L.; Dryer, F. L.; Curran, H. J. Int J Chem Kinet 2000, 32, 713-740.
2. Curran, H. J.; Fischer, S. L.; Dryer, F. L. Int J Chem Kinet 2000, 32, 741-759.
3. Curran, H. J. Personal communication, 2004.
4. Dagaut, P.; Boettner, J.-C.; Cathonnet, M. Proc Combust Inst 1996, 26, 627-632.
5. Dagaut, P.; Daly, C.; Simmie, J. M.; Cathonnet, M. Proc Combust Inst 1998, 27, 361-369.
6. Pfahl, U.; Fieweger, K.; Adomeit, G. Proc Combust Inst 1996, 26, 781-789.
7. Zheng, X. L.; Lu, T. F.; Law, C. K.; Westbrook, C. K.; Curran, H. J. Proc Combust Inst 2005, 30, 1101-1109.
8. Kaiser, E. W.; Wallington, T. J.; Hurley, M. D.; Platz, J.; Curran, H. J.; Pitz, W. J.; Westbrook, C. K. J Phys Chem A 2000, 104, 8194-8206.
9. Mcllroy, A.; Hain, T. D.; Michelsen, H. A.; Cool, T. A. Proc Combust Inst 2000, 28, 1647-1653.
10. Daly, C. A.; Simmie, J. M.; Würmel, J.; Djebaiili, N.; Paillard, C. Combust Flame 2001, 125, 1329-1340.
11. Qin, X.; Ju, Y. Proc Combust Inst 2004, 30, 233-240.
12. Nash, J. J.; Francisco, J. S. J Phys Chem A 1998, 102, 236-241.
13. Andersen, A.; Carter, E. A. Israel J Chem 2002, 42, 245-260.
14. Andersen, A.; Carter, E. A. J Phys Chem A 2003, 107, 9463-9478.
15. Li, J.; Kazakov, A.; Dryer, F. L. J Phys Chem A 2004, 108, 7671-7680.
16. Becke, A. D. Phys Rev A 1988, 38, 3098-3100.
17. Becke, A. D. J Chem Phys 1993, 98, 5648-5652.
18. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785-789.
19. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J Phys Chem 1994, 98, 11623-11627.
20. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J Chem Phys 1999, 110, 7650-7657.
21. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, R M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Oritiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanyakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1998.
22. Forst, W. J Phys Chem 1991, 95, 3612-3620.
23. Du, H.; Messier, J. P.; Ogren, P. J. J Phys Chem 1996, 100, 974-983.
24. Pesa, M.; Pilling, M. J.; Robertson, S.H.; Wardlaw, D. M. J Phys Chem A 1998, 102, 8526-8536.
25. Gilbert, R. G.; Smith, S. C. Theory of Unimolecular Recombination Reactions; Blackwell Scientific Publications: Oxford, UK, 1990.
26. Knyazev, V. D.; Slagle, I. R. J Phys Chem A 2001, 105, 3196-3204.
27. Knyazev, V. D.; Tsang, W. J Phys Chem A 2000, 104, 10747-10765.
28. Kee, R. J.; Dixon-Lewis, G.; Warnatz, J.; Coltrin, M. E.; Miller, J. A. Technical Report SAND86-8246, Sandia National Laboratories, Albuquerque, NM, 1986.
29. Batt, L.; Alvarado-Salinas; G., Reid, I. A. B.; Robinson, C.; Smith, D. B. Proc Combust Inst 1982, 19, 81-87.
30. Pacey, P. D. Can J Chem 1975, 53, 2742-2747.
31. Held, A. M.; Manthorne, K. C.; Pacey, P. D.; Reinholdt, H. P. Can J Chem 1977, 55, 4128-4134.
32. Aronowitz, D.; Naegeli, D. Int J Chem Kinet 1977, 9, 471-479.
33. Harding, L. B. In DOE, BBS 25th Annual Combustion Research Conference, Warrenton, VA, 2004.
34. Kerr, J. A.; Trotman-Dickenson, A. F. In Progress in Reaction Kinetics (Porter, G. ed.); Pergamon Press: Oxford, UK, 1961; pp. 105-129.
35. Gerland, L. J.; Bayes, K. D. J Phys Chem 1990, 94, 4941-4945.
36. Knyazev, V. D.; Slagle, I. R.; Bryukov, M. G. J Phys Chem A 2003, 107, 6558-6564.
37. Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem Phys Lett 1988, 146, 375-381.
38. Wang, B.; Fockenberg, C. J Phys Chem A 2001, 105, 8449-8455.
39. Cody, R. J.; Payne, W. A. Jr.; Thorn, R. P. Jr.; Nesbitt, F. L.; lannone, M. A.; Tardy, D. C.; Stief, L. J. J Phys Chem A 2002, 106, 6060-6067.
40. Barker, J. R.; Benson, S. W.; Mendenhall, G. D.; Goldern, D. M. U.S. NTIS PB Report, 1977.
41. Li, J.; Zhao, Z.; Kazakov, A.; Dryer, F. L. Int J Chem Kinet 2004, 36, 566-575.
42. Li, J.; Zhao, Z.; Kazakov, A.; Chaos, M.; Dryer, F. L.; Scire, J. J., Jr. Int J Chem Kinet 2007, 39, 109-136.
43. Li, J. Ph.D. thesis, Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, 2004.
44. Li, J.; Kazakov, A.; Chaos, M.; Dryer, F. L. In Proceedings of the 5th U.S. National Combustion Meeting 2007, Paper C26.
45. Arthur, N. L.; Gray, P.; Herod, A. A. Can J Chem 1969, 47, 1347-1350.
46. Wu, J. Y.; Liu, J. Y.; Li, Z. S.; Huang, X. R.; Sun, C. C. J Comp Chem 2003, 24, 593-600.
47. Mousavipour, S. H.; Pacey, P. D. J Phys Chem 1996, 100, 3573-3579.
48. Tranter, R. S.; Walker, R. W. Phys Chem Chem Phys 2001, 3, 4722-4732.
49. Bonard, A.; Daele, V.; Delfau, J. L.; Vovelle, C. J Phys Chem A 2002, 106, 4384-4389.
50. Mulenko, S. A. Rev Roum Phys 1987, 32, 173-178.
51. Smith, G. P.; Golden, D. M.; Frenklach, M.; Moriarty, N. W.; Eiteneer, B.; Goldenberg, M.; Bowman, C. T.; Hanson, R. K.; Song, S.; Gardiner, Jr., W C.; Lissianski, V. V.; Qin, Z. Available at http://www.me.berkeley.edu/gri_mech/, 1999.
52. Liu, I.; Cant, N. W.; Bromly, J. H.; Barnes, F. J.; Nelso, P. H.; Haynes, B.F. Chemosphere 2001, 42, 583-589.
53. Sehested, J.; Sehested, K.; Platz, J.; Egsgaard, H.; Nielsen, O. J. Int J Chem Kinet 1997, 29, 627-636.
54. Loucks, L. F.; Laidler, K. J. Can J Chem 1967, 45, 2767-2773.
55. Li, Q. S.; Zhang, Y.; Zhang, S. J Phys Chem A 2004, 108, 2014-2019.
56. Sahetchian, K. A.; Rigny, R.; De Maleissye, J. T.; Batt, L.; Anwar-Khan, M.; Matthews, S. Proc Combust Inst 1992, 24, 637-643.
57. Curran, H. J.; Pitz, W. J.; Westbrook, C. K.; Dagut, P.; Boettner, J.-C.; Cathonnet, M. Int J Chem Kinet 1998, 30, 229-241.
58. Walker, R. W. Proc Combust Inst 1988, 22, 883-892.
59. Alzueta, M. U.; Muro, J.; Bilbao, R.; Glarborg, P. Israel J Chem 1999, 39, 73-86.
60. Li, J.; Kazakov, A.; Dryer, F. L. Int J Chem Kinet 2001, 33, 859-867.
61. Bowman, C. T.; Golden, D. M.; Hanson, R. K.; Pitsch, H.; Davidson, D. E.; Bardos, A.; Cook, R.; Hong, Z.; Iyengar, P.; Shashank, S.; Vasu, S.; Walters, K.; Malhotra, R. GCEP Technical Report 2006; available at http://gcep.stanford. edu/pdfs/QeJ5maLQQrugiSYMF3ATDA/2.6.5.bowman 06.pdf.
62. Ruscic, B.; Wagner, A. F.; Harding, L. B.; Asher, R. L.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Song, Y.; Qian, X. M.; Ng, C. Y.; Liu, J. B.; Chen, W. W. J Phys Chem A 2002, 106, 2727-2747.
63. Herbon, J. T.; Hanson, R. K.; Golden, D. M.; Bowman, C. T. Proc Combust Inst 2002, 29, 1201-1209.
64. Kee, R. J.; Rupley, F. M.; Miller, J. A. Technical Report SAND89-8009, Sandia National Laboratories, Albuquerque, NM, 1989.
65. Cool, T. A.; Wang, J.; Hansen, N.; Westmoreland, P. R.; Dryer, F. L.; Zhao, Z.; Kazakov, A.; Kasper, T.; Kohse-Höinghaus, K. Proc Combust Inst 2007, 31, 285-294.
66. Kee, R. J.; Grcar, J. F.; Smooke, M. D.; Miller, J. A., Technical Report SAND85-8240, Sandia National Laboratories, Albuquerque, NM, 1985.
67. Kee, R. J.; Dixon-Lewis, G.; Warnatz, J.; Coltrin, M. E.; Miller, J. A. Technical Report SAND86-8246, Sandia National Laboratories, Albuquerque, NM, 1986.
68. Zhao, Z.; Kazakov, A.; Dryer, F.L. Combust Flame 2004, 139, 52-60.
69. Law, C. K.; Jomaas, G. Personal communication, 2004.
70. Egolfopoulos, F. N.; Law, C. K. Combust. Flame 1990, 80, 7-16.
71. Chen, Z.; Qin, X.; Ju, Y.; Zhao, Z.; Chaos, M.; Dryer, F. L. Proc Combust Inst 2007, 31, 1215-1222.