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.

Modeling of 2-bromotrifluoropropene flame inhibition

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.