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Direct Monte Carlo simulation of chemical reaction systems: Simple bimolecular reactions

Summary: Direct Monte Carlo simulation of chemical reaction systems: Simple
bimolecular reactions
Shannon D. Piersall and James B. Anderson
Department of Chemistry, 1.52Davey Laboratory The Pennsylvania State University, University Park,
Pennsylvania 16802
(Received 26 December 1990; accepted 8 April 1991)
In applications to several simple reaction systems we have explored a "direct simulation"
method for predicting and understanding the behavior of gas phase chemical reaction systems.
This Monte Carlo method, originated by Bird, has been found remarkably successful in
treating a number of difficult problems in rarefied dynamics. Extension to chemical reactions
offers a powerful tool for treating reaction systems with nonthermal distributions, with
coupled gas-dynamic and reaction effects, with emission and adsorption of radiation, and with
many other effects difficult to treat in any other way. The usual differential equations of
chemical kinetics are eliminated. For a bimolecular reaction of the type A + B--t C + D with a
rate sufficiently low to allow a continued thermal equilibrium of reactants we find that direct
simulation reproduces the expected second order kinetics. Simulations for a range of
temperatures yield the activation energies expected for the reaction models specified. For faster
reactions under conditions leading to a depletion of energetic reactant species, the expected
slowing of reaction rates and departures from equilibrium distributions are observed. The
minimum sample sizes required for adequate simulations are as low as 1000 molecules for these


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


Collections: Chemistry