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Modeling of 2-bromotrifluoropropene flame inhibition



Donald R. Burgess Jr., Jeffrey A. Manion, Valeri I. Babushok, Gregory T. Linteris


We developed a new chemical mechanism for modeling flame inhibition by 2-bromotrifluoropene (2-BTP). The modeling results qualitatively predicted agent behavior in cup-burner and FAA Aerosol Can tests over a wide range of conditions. The ban on igh ozone depletion potential (ODP) chemicals requires replacement agents to be identified. To-date, there are no alternative agents meeting both FAA minimum performance and mininum ODP standards for protecting passenger aircraft cargo-bays. In this work, we used high level ab initio calculations to compute energies of molecules and transition states and RRKM/Master Equation modeling to compute rate expressions to supplement available thermochemical and chemical kinetic data. This information was used to construct a mechanism for modeling flame inhibition, employing the new 2-BTP mechanism with the established USC Mech 2.0 hydrocarbon mechanism, an updated version of the NIST HFC sub-mechanism for hydrofluorocarbons, and an updated CF3Br sub-mechanism. In our presentation, we will provide a short overview of flame inhibition followed by a description of the different computational methodologies employed and the results of the computations and models.
Proceedings Title
Applications of Theoretical Chemistry for Energy and Fuel Production
Conference Dates
August 10-14, 2014
Conference Location
San Francisco, CA
Conference Title
248th National Meeting of the American Chemical Society


flame, inhibition, mechanism, ozone depletion, 2-bromotrifluoropropene


Burgess, D. , Manion, J. , Babushok, V. and Linteris, G. (2014), Modeling of 2-bromotrifluoropropene flame inhibition, Applications of Theoretical Chemistry for Energy and Fuel Production , San Francisco, CA, [online], (Accessed February 27, 2024)
Created August 14, 2014, Updated February 19, 2017