Ab Initio Calculations and Kinetic Modeling of Halon and Halon Replacements.
Ab Initio Calculations and Kinetic Modeling of Halon and
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.
halon replacements; halons; kinetics; halon alternatives
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