Thermochemical and chemical kinetic data for fluorinated hydrocarbons

DR Burgess Jr, MR Zachariah, W Tsang… - Progress in Energy and …, 1995 - Elsevier
DR Burgess Jr, MR Zachariah, W Tsang, PR Westmoreland
Progress in Energy and Combustion Science, 1995Elsevier
A comprehensive, detailed chemical kinetic mechanism was developed and is presented for
C1 and C2 fluorinated hydrocarbon destruction and flame suppression. Existing fluorinated
hydrocarbon thermochemistry and kinetics were compiled from the literature and evaluated.
For species where no or incomplete thermochemistry was available, these data were
calculated through application of ab initio molecular orbital theory. Group additivity values
were determined consistent with experimental and ab initio data. For reactions where no or …
A comprehensive, detailed chemical kinetic mechanism was developed and is presented for C1 and C2 fluorinated hydrocarbon destruction and flame suppression. Existing fluorinated hydrocarbon thermochemistry and kinetics were compiled from the literature and evaluated. For species where no or incomplete thermochemistry was available, these data were calculated through application of ab initio molecular orbital theory. Group additivity values were determined consistent with experimental and ab initio data. For reactions where no or limited kinetics were available, these data were estimated by analogy to hydrocarbon reactions, by using empirical relationships from other fluorinated hydrocarbon reactions, by ab initio transition state calculations, and by application of RRKM and QRRK methods. The chemistry was modeled considering different transport conditions (plug flow, premixed flame, opposed flow diffusion flame) and using different fuels (methane, ethylene), equivalence ratios, agents (fluoromethanes, fluoroethanes) and agent concentrations. This report provides a compilation and analysis of the thermochemical and chemical kinetic data used in this work.
Elsevier
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