Accession Number : AD0774304

Title :   Automated Estimation of Kinetic Rate Parameters and Mechanisms of Gas Phase Chemical Reactions.

Descriptive Note : Final rept. 1 May-1 Nov 73,


Personal Author(s) : Martinez,Maria Ramos ; Miller,Donald J. ; Thommarson,Ronald L.

Report Date : JAN 1974

Pagination or Media Count : 315

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)

Descriptors :   *Reaction kinetics, *Gases, Pyrolysis, Chemical reactions, Thermochemistry, Tables(Data), Computer applications, Computations, Reaction kinetics, Computerized simulation, Organic compounds, Oxidation, Decomposition

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE