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A Pre-Processor for the Generation of Chemical Kinetics Data for Simulations

Published

Author(s)

Wing Tsang

Abstract

This paper describes a program designed to derive from fundamental molecular and transition state properties rate constants that are used for the simulation of complex gas phase processes such as combustion. It takes into account energy transfer effects and provides complete information on the temporal behavior of the rate constants with respect to pressure, and temperature. The main technical thrust of the work deals with multichannel unimolecular processes in the most general sense, but results on true bimolecular reactions as well as the thermodynamic properties of the molecules in question are readily derived. Results on the multichannel decomposition of 1,3-butadiene are used as examples.
Proceedings Title
39th AIAA Aerospace Sciences Meeting and Exhibit (AIAA 2001-0395)
Conference Dates
January 8-11, 2001
Conference Title
AIAA Aerospace Science Meeting and Exhibit

Keywords

butadiene decomposition, computer program, energy transfer, master equation, rate constants, unimolecular processes

Citation

Tsang, W. (2001), A Pre-Processor for the Generation of Chemical Kinetics Data for Simulations, 39th AIAA Aerospace Sciences Meeting and Exhibit (AIAA 2001-0395) (Accessed April 20, 2024)
Created January 1, 2001, Updated February 17, 2017