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Direct Monte Carlo simulation of chemical reaction systems: Internal energy transfer and an energy-dependent unimolecular reaction
 

Summary: Direct Monte Carlo simulation of chemical reaction systems: Internal
energy transfer and an energy-dependent unimolecular reaction
Shannon M. Dunn and James B. Anderson
Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania 16802
(Received 10 May 1993; accepted 12 July 1993)
We report a direct Monte Carlo simulation of an energy-dependent t&molecular reaction
system of the type A+ B in which the rates of the reactions of specific states Ai of A increase with
their internal energies. Intermolecular exchange of translational and internal energies among
colliding species Ai+A,~A,+A, is incorporated with use of a simple flexible statistical model
satisfying all requirements of momentum and energy conservation, microscopic reversibility,
and equilibrium. The required calculations are straight forward and rapid. The observed vari-
ation of overall reaction rate with pressure deviates from that of a simple Lindemann-
Christiansen mechanism. For unrestricted energy exchange allowing transitions between all
levels of A the deviations are small. For restricted (ladder) energy exchange limited to transi-
tions up or down one level per collision the deviations are larger and the behavior is similar to
that observed in a number of experimental studies.
INTRODUCTION
Higher computer speeds and improved computational
methods have increased greatly the number of interesting
gas dynamic systems, including those with chemical reac-

  

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

 

Collections: Chemistry