Propyne Pyrolysis in a Flow Reactor
J. Phys. Chem. A, Vol. 103, No. 30, 1999 5899
University of Illinois, Chicago, for many helpful discussions.
The work was supported by the New World Vista Program of
the Air Force Office of Scientific Research under the technical
monitoring of Dr. Julian M. Tishkoff. Quantum mechanical
calculations were performed at the Facility for Computational
Chemistry at the University of Delaware, which is funded by
the NSF (CTS-9724404).
A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski,
V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.;
Nanayakkara, 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 94, revision D.4; Gaussian,
Inc.: Pittsburgh, PA, 1995.
(
32) Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J.
Phys. Chem. 1994, 98, 11623.
33) (a) Becke, A. D. J. Chem. Phys. 1992, 97, 9173. (b) Becke, A. D.
J. Chem. Phys. 1993, 98, 5648.
34) Lee, C.; Yang, W.; Parr, R. G. Phys. ReV. 1988, B37, 785.
(35) Durant, J. L. Chem. Phys. Lett. 1996, 256, 595.
36) Mayer, P. M.; Parkinson, C. J.; Smith, D. M.; Radom, L. J. Chem.
Phys. 1998, 108, 604.
(
References and Notes
(
(
1) Levush, S. S.; Abadzhev, S. S.; Shevcchuk, V. U. Neftechim. 1969,
9
1
2
4
(
(
(
(
(
37) Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
38) Peng, C.; Schlegel, H. B. Isr. J. Chem. 1993, 33, 449.
39) Perdew, J. P.; Wang, Y. Phys. ReV. 1992, B45, 13244.
40) Beyer, T.; Swinehart, D. F. Comm. Assoc. Comput. Machines 1973,
437.
(4) Hidaka, Y.; Chimori, T.; Suga, M. Chem. Phys. Lett. 1985, 119,
35.
1
6, 379.
41) Whitten, G. Z.; Rabinovitch, B. S. J. Chem. Phys. 1963, 38, 2466.
Whitten, G. Z.; Rabinovitch, B. S. J. Chem. Phys. 1964, 41, 1883.
42) Astholz, D. C.; Troe, J.; Wieters, W. J. J. Chem. Phys. 1979, 70,
107.
43) (a) Wang, H. Detailed Kinetic Modeling of Soot Particle Formation
(
5) Hidaka, Y.; Nakamura, T.; Miyauchi, A.; Shiraishi, T.; Kawano,
H. Int. J. Chem. Kinet. 1989, 21, 643.
(
(
6) Wu, C. H.; Kern, R. D. J. Phys. Chem. 1987, 91, 6291.
(
(7) Kakumoto, T.; Ushirogouchi, T.; Saito, K.; Imamura, A. J. Phys.
5
Chem. 1987, 91, 183.
8) Kiefer, J. H.; Mudipalli, P. S.; Sidhu, S. S.; Kern, R. D.; Jursic, B.
S.; Xie, K.; Chen, H. J. Phys. Chem. A 1997, 101, 4057.
9) Hidaka, Y.; Nakamura, T.; Tanaka, H.; Inami, K.; Kawano, H. Int.
J. Chem. Kinet. 1990, 22, 701.
10) Curran, H.; Simmie, J. M.; Dagaut, P.; Voisin, D.; Cathonnet, M.
(
(
in Laminar Premixed Hydrocarbon Flames. Ph.D. Thesis, The Pennsylvania
State University, University Park, PA, 1992. (b)Wang, H.; Frenklach, M.
J. Phys. Chem. 1994, 98, 11465.
(
(
44) Gilbert, R. G.; Luther, K.; Troe, J. Ber. Bunsen-Ges. Phys. Chem.
983, 87, 169.
45) Kee, R. J.; Rupley, F. M.; Miller, J. A. Sandia Report SAND 89-
(
1
Proceedings of the 26th Symposium (International) on Combustion; The
Combustion Institute: Pittsburgh, 1996; p 613.
(
8009B; Sandia National Laboratories: Albuquerque, NM, 1989.
(11) Davis, S. G.; Law, C. K.; Wang, H. Proceedings of the 27th
Symposium (International) on Combustion; The Combustion Institute:
(46) Lutz, A. E.; Kee, R. J.; Miller, J. A. Sandia Report SAND87-8248;
Pittsburgh, 1999; p 305.
Sandia National Laboratories: Albuquerque, NM, 1988.
(47) Kee, R. J.; Warnatz, J.; Miller, J. A. Sandia Report SAND 83-
8209; Sandia National Laboratories: Albuquerque, NM, 1983.
(48) Bailey, I. M.; Walsh, R. J. J. Chem. Soc., Faraday Trans. 1 1978,
74, 1146.
(49) Bradley, J. N.; West, K. O. J. Chem. Soc., Faraday Trans. 1 1975,
71, 967.
(50) Kiefer, J. H.; Kumaran, S. S.; Mudipalli, P. S. Chem. Phys. Lett.
1994, 224, 51.
(51) Tsang, W. In Heats of Formation of Organic Free Radicals by
Kinetic Methods in Energetics of Organic Free Radicals; Martinho Simoes,
J. A., Greenberg, A., Liebman, J. F., Eds.; Blackie Academic and
Professional: London, 1996; p 22.
(
12) Dean, A. M.; Westmoreland, P. R. Int. J. Chem. Kinet. 1987, 19,
2
3
1
923.
(14) Alkemade, U.; Homann, K.H. Z. Physik. Chem. Neue Folge 1989,
61, 19.
(15) Stein, S. E.; Walker, J. A.; Suryan, M. M.; Fahr, A. Proceedings
of the 23rd Symposium (International) on Combustion; The Combustion
Institute: Pittsburgh, 1991; p 85.
(
16) Miller, J. A.; Melius, C. F. Combust. Flame 1992, 91, 21.
(17) Communal, F.; Thomas, S. D.; Westmoreland, P. R. Presented at
the 23rd Symposium (International) on Combustion, The Combustion
Institute, Pittsburgh, 1991; Poster P40.
(52) Burcat, A.; McBride, B. 1997 Ideal Gas Thermodynamic Data for
(
18) Wang, H.; Frenklach, M. Combust. Flame 1997, 110, 173.
Combustion and Air-Pollution Use; Technion Aerospace Engineering (TAE)
Report 804, June 1997.
(19) Miller, J. A. Chemical Kinetics and Combustion Modeling.
Presented at the 215th National Meeting of the American Chemical Society,
(
53) Whytock, D. A.; Payne, W. A.; Stief, L. J. J. Chem. Phys. 1976,
Div. Phys. Chem., Dallas, Texas, March 29-April 2, 1998.
6
5, 191.
(
20) For example, see: Hohenberg, P.; Kohn, W. Phys. ReV. B 1964,
(
54) Wagner, H. Gg.; Zellner, R. Ber. Bunsen-Ges. Phys. Chem. 1972,
1
36, 864. Kohn, W.; Sham, L. J. Phys. ReV. A 1965, 140, 1133. Parr, R.
G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford
7
6, 518.
(
55) Aleksandrov, E. N.; Arutyunov, V. S.; Dubrovina, I. V.; Kozlov,
S. N. Kinet. Catal. 1981, 21, 1323.
56) Wagner, H. Gg.; Zellner, R. Ber. Bunsen-Ges. Phys. Chem. 1972,
6, 667.
University Press: Oxford, 1989.
(
21) Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J.
Chem Phys. 1991, 94, 7221.
22) Holbrook, K. A.; Pilling, M. J.; Robertson, S. H. Unimolecular
Reactions, 2nd ed.; Wiley: Chichester, 1996.
23) Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recom-
bination Reactions; Blackwell Scientific: Oxford, 1990.
24) Honjou, N.; Pacansky, J.; Yoshimine, M. J. Am. Chem. Soc. 1984,
06, 5361; 1985, 107, 5332.
25) Yoshimine, M.; Pacansky, J.; Honjou, N. J. Am. Chem. Soc. 1989,
11, 2785.
(
7
(
(
(
(
57) Tsang, W.; Walker, J. A. J. Chem. Phys. 1992, 96, 8378.
58) Holt, P. M.; Kerr, J. A. Int. J. Chem. Kinet. 1977, 9, 185.
59) Garcia-Dominguez, J. A.; Trotman-Dickenson, A. F. J. Chem. Soc.
(
1
962, 940.
(
(60) Frenklach, M.; Wang, H.; Bowman, C. T.; Hanson, R. K.; Smith,
1
1
1
G. P.; Golden, D. M.; Gardiner, W. C.; Lissianski, V. An Optimized Kinetic
Model for Natural Gas Combustion. 25th International Symposium on
Combustion, Irvine, California, 1994; Work-In-Progress Poster Session 3,
Poster 26.
(
(26) Yoshimine, M.; Pacansky, J.; Honjou, N. J. Am. Chem. Soc. 1989,
11, 4198.
(61) Kiefer, J. H.; Mizerka, L. J.; Patel, M. R.; Wei, H.-C. J. Phys.
(
(
27) Walsh, R. J. J. Chem. Soc., Faraday Trans. 1 1976, 72, 2137.
28) Karni, M.; Oref, I.; Barzilai-Gilboa, S.; Lifshitz, A. J. Phys. Chem.
Chem. 1985, 89, 2013.
(62) Miller, J. A.; Volponi, J. V.; Pauwels, J. F. Combust. Flame 1996,
105, 451.
(63) Kiefer, J. H. Proceedings of the 27th Symposium (International)
on Combustion; The Combustion Institute: Pittsburgh, 1999; p 113.
(64) Held, T. J. The oxidation of methanol, isobutene and methyl
tertiary-butyl ether. Ph.D. Dissertation, Princeton University, Princeton, NJ,
1993.
1
1
6
988, 92, 6924.
29) Brezinsky, K.; Litzinger, T. A.; Glassman, I. Int J. Chem. Kinet.
984, 16, 1053.
30) Litzinger, T. A.; Brezinsky, K.; Glassman, I. Combust. Flame 1986,
3, 251.
31) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.;
Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G.
(
(
(