| 均相化学反应体系的Monte-Carlo计算机模拟 |
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| 引用本文： | 梁逸曾,俞汝勤. 均相化学反应体系的Monte-Carlo计算机模拟[J]. 高等学校化学学报, 1988, 9(9): 921 |
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| 作者姓名： | 梁逸曾 俞汝勤 |
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| 作者单位： | 湖南大学化学化工系 |
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| 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。
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| 关 键 词： | Monte-Carlo模拟 化学振荡反应 化学动力学 |
| 收稿时间： | 1987-01-14 |
Monte-Carlo Algorithm for Computer Simulation of Homogeneous Chemical Reaction Systems |
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| Liang Yizeng,Yu Ruqin. Monte-Carlo Algorithm for Computer Simulation of Homogeneous Chemical Reaction Systems[J]. Chemical Research In Chinese Universities, 1988, 9(9): 921 |
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| Authors: | Liang Yizeng Yu Ruqin |
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| Affiliation: | Department of Chemistry and Chemical Engineering, Hunan University, Changsha |
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| 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. A simple 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. |
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| Keywords: | Monte-Carlo simulation Chemically oscillting reaction Chemical kinetics |
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