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Direct Monte Carlo simulation of chemical reaction systems: Dissociation and recombination
 

Summary: Direct Monte Carlo simulation of chemical reaction systems: Dissociation
and recombination
Shannon M. Dunn and James B. Anderson
Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania 16802
Received 13 September 1994; accepted 8 November 1994
We report direct Monte Carlo simulations of a chemical reaction system with bimolecular and
termolecular dissociation and recombination reactions of the type M AB M A B. The
simulations are carried out at the molecular level using a simple flexible reaction model for
termolecular reactions satisfying all the requirements of momentum and energy conservation,
microscopic reversibility, and equilibrium. Energy transfer among reactants and products is
included. The method is especially useful for treating reaction systems with nonequilibrium
distributions and coupled gas dynamic-reaction effects. For systems with thermally equilibrated
reactants the observed behavior is identical to that predicted by conventional methods. 1995
American Institute of Physics.
I. INTRODUCTION
In earlier studies15
we have found the direct Monte
Carlo simulation method68
to be well suited for treating
chemical reaction systems with nonequilibrium distributions,

  

Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University

 

Collections: Chemistry