| MATLAB和Monte Carlo法在连续反应动力学中的应用 |
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| 引用本文： | 李旭,陈志刚.MATLAB和Monte Carlo法在连续反应动力学中的应用[J].广州化工,2014(4):54-57. |
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| 作者姓名： | 李旭 陈志刚 |
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| 作者单位： | [1]湘南学院化学与生命科学系,湖南郴州423043 [2]中南大学软件学院,湖南长沙410075 |
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| 基金项目： | 湖南省应用化学重点建设学科（湘教发[2011]76号）;湘南稀贵金属化合物及其应用湖南省重点实验室资助（湘科函字[2011]65号）. |
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| 摘 要： | 基于MATLAB语设计编写了Monte Carlo法处理连续化学反应的动力学计算及其计算机模拟的应用程序,将所编程序用于模拟3-丁烯腈在盐酸催化剂溶液中的水解反应,模拟结果与按照常规化学反应动力学公式的计算结果相比较,表明Monte Carlo法模拟对于预测反应动力学过程具有较高准确性。
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| 关 键 词： | MATLAB Monte Carlo方法 计算机模拟 化学反应动力学 连续级反应 |
Calculation and Computer Simulation of the Consecutive Reaction Kinetics Based on MatIab and the Monte Carlo Method |
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| Affiliation: | LI Xu, CHEN Zhi - gang (1 Department of Chemistry and Life Science, Xiangnan University, Hunan Chenzhou 423000; 2 School of Software, Central South University, Hunan Changsha 410075, China) |
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| Abstract: | A program was developed by means of MATLAB at the data and graphics processing of the consecutive reaction kinetics, based on the Monte Carlo method and it was applied in the hydrolysis of 3 - Butene nitrile in hydrochloric acid catalyzer solution. Compared with the experimental result and calculated value by the chemical kinetics equations, the simulated value by this program was satisfying. Therefore, this program was accurate in predicting reaction mechanism. |
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| Keywords: | MATLAB Monte Carlo method computer simulation chemical reaction kinetics consecutive first - order reaction |
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