DIRECT MONTE-CARLO SIMULATION OF CHEMICAL-REACTION SYSTEMS - DISSOCIATION AND RECOMBINATION

被引:20
|
作者
DUNN, SM
ANDERSON, JB
机构
[1] Department of Chemistry, Pennsylvania State University, University Park
来源
JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 07期
关键词
D O I
10.1063/1.468658
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
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页码:2812 / 2815
页数:4
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