Automated Estimation of Kinetic Rate Parameters and Mechanisms of Gas Phase Chemical Reactions.
Abstract
Automated computational techniques were developed and used to evaluate the specific kinetic properties of molecules and to define chemically reacting systems. The Arrhenius rate parameters were calculated for over 100 simple fission, atom transfer, and hot molecule reactions. These data have been used to model the thermal decomposition complex gas phase reactions of organic molecules. As many as 30 elementary reactions were used in the reaction simulation analyses. Concentration/rate time histories were computed for each species represented in the mechanism scheme. The effective rate coefficients and kinetic order of some of the reactions were also determined from the basic data. The data are interpreted and correlated in some detail with experimental findings. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1974
- Accession Number
- AD0774304
Entities
People
- Donald J. Miller
- Maria Ramos Martinez
- Ronald L. Thommarson