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A kinetic model for pyrolysis of CF 2 HCl
Author(s) -
Zhang Z.,
Pollard R.
Publication year - 1995
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550271203
Subject(s) - chemistry , thermodynamics , kinetic energy , decomposition , pyrolysis , reaction rate constant , thermal decomposition , transition state theory , computational chemistry , sensitivity (control systems) , kinetics , organic chemistry , classical mechanics , physics , electronic engineering , engineering
Thermal decomposition of CF 2 HCl has been modeled using 2,269 thermally activated reactions and 63 chemically activated processes. Thermochemical properties for the species involved are calculated using statistical mechanics and group contribution theory, and reaction rate constants are determined using transition state theory. The theoretical predictions, obtained without fitting any parameter values, afree closely with available experimental data. Also, the reactions that control the distribution of reaction products are identified, and this, in turn, permits simplification of the reaction set. Sensitivity studies show that uncertainties in the calculations do not alter the predicted trends in behavior or the main reaction pathways. © 1995 John Wiley & Sons, Inc.