Shock tube explorations of roaming radical mechanisms: The decompositions of isobutane and neopentane

Journal of Physical Chemistry A

Volumn 116, Issue 24, 2012, Pages 5981-5989

  Sivaramakrishnan, R ^a   Michael, J V ^a   Harding, L B ^a   Klippenstein, S J ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; DECOMPOSITION RATE CONSTANTS; DISPERSION INTERACTION; DISSOCIATION CHANNELS; DISSOCIATION RATE CONSTANT; HIGH TEMPERATURE; HIGH-SENSITIVITY; ISOBUTANES; MASTER EQUATIONS; METHYL RADICAL; NEOPENTANE; QUANTITATIVE MEASUREMENT; RADICAL MECHANISM; RAPID DECOMPOSITION; REFLECTED SHOCK WAVES; SHOCK TUBE EXPERIMENT; THEORETICAL ARGUMENTS; TRANSITION STATE THEORIES; ULTRA-HIGH-SENSITIVITY;

ATOMS; BUTANE; CALCULATIONS; DISSOCIATION; MOLECULES; RATE CONSTANTS; TUBES (COMPONENTS);

DECOMPOSITION;

EID: 84862641795     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp210959j     Document Type: Article

References (64)

1. Pitz, W. J.; Cernansky, N. P.; Dryer, F. L.; Egolfopoulos, F. N.; Farrell, J. T.; Friend, D. G.; Pitsch, H. SAE paper, SAE-2007-01-0175 2007.
2. Farrell, J. T.; Cernansky, N. P.; Dryer, F. L.; Friend, D. G.; Hergart, C.-A.; Law, C. K.; McDavid, R. M.; Mueller, C. J.; Patel, A. K.; Pitsch, H. SAE paper, SAE-2007-01-0201 2007.
3. Colket, M.; Edwards, T.; Williams, S.; Cernansky, N. P.; Miller, D. L.; Egolfopoulos, F.; Lindstedt, P.; Seshadri, K.; Dryer, F. L.; Law, C. K.; AIAA J. AIAA-2007-0770, 2007.
4. Manion, J. A.; Huie, R. E.; Levin, R. D.; Burgess, D. R., Jr.; Orkin, V. L.; Tsang, W.; McGivern, W. S.; Hudgens, J. W.; Knyazev, V. D.; Atkinson, D. B.; NIST Chemical Kinetics Database; NIST Standard Reference Database 17; version 7.0 (web version), release 1.4; National Institute of Standards and Technology (NIST): Gaithersburg, MD, 2000; available at http://kinetics.nist.gov.
5. Sivaramakrishnan, R.; Su, M.-C.; Michael, J. V.; Klippenstein, S. J.; Harding, L. B.; Ruscic, B. J. Phys. Chem. A 2011, 115, 3366-3379
6. Townsend, D.; Lahankar, S. A.; Lee, S. K.; Chambreau, S. D.; Suits, A. G.; Zhang, X.; Rheinecker, J.; Harding, L. B.; Bowman, J. M. Science 2004, 306, 1158-1161
7. Houston, P. L.; Kable, S. H. Proc. Natl. Acad. Sci. 2006, 103, 16079-16082
8. Marcy, T. P.; Diaz, R. R.; Heard, D.; Leone, S. R.; Harding, L. B.; Klippenstein, S. J. J. Phys. Chem. A 2001, 105, 8361-8369
9. Klippenstein, S. J.; Miller, J. A.; Harding, L. B. Proc. Combust. Inst. 2002, 29, 1209-1217
10. Harding, L. B.; Klippenstein, S. J. J. Phys. Chem. Lett. 2010, 1, 3016-3020
11. Klippenstein, S. J.; Georgievskii, Y.; Harding, L. B. J. Phys. Chem. A 2011, 115, 14370-14381
12. Michael, J. V. Prog. Energy Combust. Sci. 1992, 18, 327-347
13. Michael, J. V. In Advances in Chemical Kinetics and Dynamics; Barker, J. R., Ed.; JAI: Greenwich, CT, Vol. I, pp 47-112, for original references, 1992.
14. Michael, J. V.; Lifshitz, A. In Handbook of Shock Waves; Ben-Dor, G.; Igra, O.; Elperin, T.; Lifshitz, A., Eds.; Academic Press: New York, 2001; pp 77-105; Vol. 3.
15. Birrell, R. N.; Trotman-Dickenson, A. F. J. Chem. Soc. 1960, 4218-4224
16. Michael, J. V.; Sutherland, J. W. Int. J. Chem. Kinet. 1986, 18, 409-436
17. Michael, J. V. J. Chem. Phys. 1989, 90, 189-198
18. Michael, J. V.; Fisher, J. R. In Seventeenth International Symposium on Shock Waves and Shock Tubes; Kim, Y. W., Ed.; AIP Conference Proceedings 208; American Institute of Physics: New York, 1990; pp 210-215.
19. Lim, K. P.; Michael, J. V. Proc. Combust. Inst. 1994, 25, 713-719 and references therein.
20. Kumaran, S. S.; Su, M.-C.; Lim, K. P.; Michael, J. V. Proc. Combust. Inst. 1996, 26, 605-611
21. Maki, R. G.; Michael, J. V.; Sutherland, J. W. J. Phys. Chem. 1985, 89, 4815-4821
22. Mielke, S. L.; Peterson, K. A.; Schwenke, D. W.; Garrett, B. C.; Truhlar, D. G.; Michael, J. V.; Su, M.-C.; Sutherland, J. W. Phys. Rev. Lett. 2003, 91, 063201-4
23. Michael, J. V.; Su, M.-C.; Sutherland, J. W.; Harding, L. B.; Wagner, A. F. Proc. Combust. Inst. 2005, 30, 965-973
24. Mitchell, A. C. G.; Zemansky, M. W. Resonance Radiation and Excited States; Cambridge University Press: Cambridge, England, 1934.
25. Bethe, H.; Salpeter, E. E. Quantum Mechanics of One- and Two-Electron Atoms; Plenum: New York, 1977.
26. Michael, J. V.; Kumaran, S. S.; Su, M.-C. J. Phys. Chem. A 1999, 103, 5942-5948
27. Kumaran, S. S.; Lim, K. P.; Michael, J. V. J. Chem. Phys. 1994, 101, 9487-9498
28. Kumaran, S. S.; Su, M.-C.; Lim, K. P.; Michael, J. V. Chem. Phys. Lett. 1995, 243, 59-63
29. Michael, J. V.; Lim, K. P. J. Chem. Phys. 1992, 97, 3228-3234
30. Michael, J. V.; Lim, K. P.; Kumaran, S. S.; Kiefer, J. H. J. Phys. Chem. 1993, 97, 1914-1919
31. MOLPRO version 2010.1, a package of ab initio programs written by Werner, H.-J.; Knowles, P. J.; Knizia, G; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.
32. Lutz, A. E.; Kee, R. J.; Miller, J. A. SAND87-8248 Revised, Sandia National Laboratory, November 1997.
33. Klippenstein, S. J. Advances in Theory of Combustion. Plenary Lecture, 7th US National Combustion Meeting, Atlanta, Georgia, March 23, 2011.
34. Harding, L. B.; Georgievskii, Y.; Klippenstein, S. J. J. Phys. Chem. A 2005, 109, 4646-4656
35. Klippenstein, S. J.; Georgievskii, Y.; Harding, L. B. Phys. Chem. Chem. Phys. 2006, 8, 1133-1147
36. Brooks, C. T. Trans. Faraday Soc. 1966, 62, 935-944
37. Konar, R. S.; Marshall, R. M.; Purnell, J. H. Int. J. Chem. Kinet. 1973, 5, 1007-1021
38. Golden, D. M.; Alfassi, Z. B.; Beedle, P. C. Int. J. Chem. Kinet. 1974, 6, 359-370
39. Bradley, J. N. Proc. R. Soc. London A 1974, 337, 199-216
40. Pratt, G. L.; Rogers, D. J. Chem. Soc., Faraday Trans. 1 1980, 76, 1694-1703
41. Koike, T.; Morinaga, K. Bull. Chem. Soc. Jpn. 1982, 55, 690-695
42. Hidaka, Y.; Fujiwara, M.; Oki, T.; Kawano, H. Chem. Phys. Lett. 1988, 144, 570-572
43. Oehlschlaeger, M. A.; Davidson, D. F.; Hanson, R. K. J. Phys. Chem. A 2004, 108, 4247-4253
44. Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1-68
45. Tsang, W. J. Chem. Phys. 1966, 44, 4283-4295
46. Halstead, M. P.; Konar, R. S.; Leathard, D. A.; Marshall, R. M.; Purnell, J. H. Proc. R. Soc. London A 1969, 310, 525-539
47. Taylor, J. E.; Hutchings, D. A.; Frech, K. J. J. Am. Chem. Soc. 1969, 91, 2215-2219
48. Baronnet, F.; Dzierzynski, M.; Come, G. M.; Martin, R.; Niclause, M. Int. J. Chem. Kinet. 1971, 3, 197-213
49. Pacey, P. D. Can. J. Chem. 1973, 51, 2415-2422
50. Marshall, R. M.; Purnell, H.; Storey, P. D. J. Chem. Soc., Faraday Trans. 1 1976, 72, 85-92
51. Bradley, J. N.; West, K. O. J. Chem. Soc., Faraday Trans. 1 1976, 72, 8-19
52. Marquaire, P. M.; Come, G. M. React. Kinet. Catal. Lett. 1978, 9, 171-175
53. Baldwin, A. C.; Lewis, K. E.; Golden, D. M. Int. J. Chem. Kinet. 1979, 11, 529-542
54. Pratt, G. L.; Rogers, D. J. Chem. Soc., Faraday Trans. 1 1981, 77, 2751-2761
55. Bernfeld, D.; Skinner, G. B. J. Phys. Chem. 1983, 87, 3732-3735
56. Rao, V. S.; Skinner, G. B. Int. J. Chem. Kinet. 1988, 20, 165-175
57. Mitchell, T. J.; Benson, S. W. Int. J. Chem. Kinet. 1993, 25, 931-955
58. Srinivasan, N. K.; Kiefer, J. H.; Tranter, R. S. J. Phys. Chem. A 2003, 107, 1532-1539
59. Harding, L. B.; Georgievskii, Y.; Klippenstein, S. J. J. Phys. Chem. A 2010, 114, 765-777
60. Kiefer, J. H.; Santhanam, S.; Srinivasan, N. K.; Tranter, R. S.; Klippenstein, S. J.; Oehlschlaeger, M. A. Proc. Combust. Inst. 2005, 30, 1129-1135
61. Baulch, D. L.; Bowman, C. T.; Cobos, C. J.; Cox, R. A.; Just, Th.; Kerr, J. A.; Pilling, M. J.; Stocker, D.; Troe, J.; Tsang, W.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 2005, 34, 757-1397
62. Bencsura, A.; Knyazev, V. D.; Xing, X.-B.; Slagle, I. R.; Gutman, D. Proc. Combust. Inst. 1992, 24, 629-635
63. Sivaramakrishnan, R.; Michael, J. V.; Ruscic, B. Int. J. Chem. Kinet. 2012, 44, 194-205
64. Carstensen, H.-H.; Dean, A. M. J. Phys. Chem. A 2009, 113, 367-380