A Pre-Processor for the Generation of Chemical Kinetics Data for Simulations
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.
39th AIAA Aerospace Sciences Meeting and Exhibit (AIAA 2001-0395)