Modeling of 2-bromotrifluoropropene flame inhibition

Published

August 14, 2014

Author(s)

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

Abstract

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

Volume

248

Conference Dates

August 10-14, 2014

Conference Location

San Francisco, CA

Conference Title

248th National Meeting of the American Chemical Society

Pub Type

Conferences

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Keywords

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

Citation

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], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=915900 (Accessed April 17, 2024)