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Ab Initio Calculations and Kinetic Modeling of Halon and Halon Replacements.


pdf icon Ab Initio Calculations and Kinetic Modeling of Halon and Halon Replacements. (411 K)
Paige, H. L.; Berry, R. J.; Schwartz, M.; Marshall, P.; Burgess, D. R. F., Jr.; Nyden, M. R.

Halon Options Technical Working Conference. Proceedings. HOTWC 1996. Sponsored by: University of New Mexico, Halon Alternative Research Corp., National Association of Fire Equipment Distributors, Inc., Hughes Associates, Inc., and Kidde International. May 7-9, 1996, Albuquerque, NM, 259-270 pp, 1996.

Keywords:

halon replacements; halons; kinetics; halon alternatives

Abstract:

The mode of action of the chemical-acting flame suppression agents such as the halons is generally, though not universally, accepted. The details of the several reactions involved in chemical suppression have been studied by many groups using experimental and computational techniques. In this paper we report on the calculation of formation enthalpies for a number of halocrabons used, or proposed for use, in flame suppression. Additional calculations have been completed on the radical species and transition states that are important in describing key reactions of flame suppressants. These data are being used to calculate kinetic rate constants that will be used to improve the detailed description of flame extinguishment. Comparisons of computational and experimental results are given.