- Author
-
Burgess, D. R. F., Jr.
|
Zachariah, M. R.
|
Tsang, W.
|
Westmoreland, P. R.
- Title
- Thermochemical and Chemical Kinetic Data for Fluorinated Hydrocarbons.
- Coporate
- National Institute of Standards and Technology, Gaithersburg, MD
University of Massachusetts, Amherst
- Report
-
NIST TN 1412,
July 1995,
180 p.
- Distribution
- AVAILABLE FROM Government Printing Office, Washington, DC 20401-0003. Telephone: 202-512-1800. Website: http://www.gpo.gov
- Keywords
-
hydrocarbons
|
reaction kinetics
|
thermochemistry
- Abstract
- 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 was 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.