高等学校化学学报 ›› 1988, Vol. 9 ›› Issue (9): 921.

• 论文 • 上一篇    下一篇

均相化学反应体系的Monte-Carlo计算机模拟

梁逸曾, 俞汝勤   

  1. 湖南大学化学化工系
  • 收稿日期:1987-01-14 出版日期:1988-09-24 发布日期:1988-09-24
  • 通讯作者: 梁逸曾

Monte-Carlo Algorithm for Computer Simulation of Homogeneous Chemical Reaction Systems

Liang Yizeng, Yu Ruqin   

  1. Department of Chemistry and Chemical Engineering, Hunan University, Changsha
  • Received:1987-01-14 Online:1988-09-24 Published:1988-09-24

摘要: 根据反应速率的碰撞理论及反应独立共存原理,对包括振荡反应在内的均相化学反应的计算机模拟进行了探讨,在系统讨论有关Moote-Carlo模拟问题中,着重论述了模拟中分支反应与有效碰撞数的关系及计算机时间与实际反应时间的换算问题。提出了通用于各种均相化学反应的模拟算法,并成功地用于化学振荡反应机理的探讨。

关键词: Monte-Carlo模拟, 化学振荡反应, 化学动力学

Abstract: The computer simulationt of homogeneous chemical reaction systems including oscillating reaction systems has been investigated in terms of the collision theory of reaction rate and the principle of independence of coexisting chemical reaction. In a systematic discussion of the Monte-Carlo simulation problem,emphasis was given to the connection between the branching reaction in simulation and the number of available collisions, as well as the connection between the computer time and real reaction time. Asimple algorithm applicable to simulation of various kinds of homogeneous chemical reactions has been worked out, and was successfully used for the investigation of mechanism of chemically oscillating reactions.

Key words: Monte-Carlo simulation, Chemically oscillting reaction, Chemical kinetics

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