| Monte Carlo方法模拟超临界流体性质 |
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| 引用本文： | 魏靖 吴素芳. Monte Carlo方法模拟超临界流体性质[J]. 计算机与应用化学, 1998, 15(6): 321-326 |
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| 作者姓名： | 魏靖 吴素芳 |
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| 作者单位： | 浙江大学联合化学反应工程研究所 |
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| 摘 要： | 综述了近年来Ｍｏｎｔｅ Ｃａｒｌｏ方法在计算超临界流体性质方面的应用。首先对计算过程涉及的系综选择、取样方法和参娄优化等问题进行了探讨，然后对各文献模拟计算超临界流体径向分布函数、团簇大小、化学位和溶解度的结果进行了比较。最后简述Ｍｏｎｔｅ Ｃａｒｌｏ方法在该领域广泛应用所存在的困难和前景。
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| 关 键 词： | Monte Carlo 分子模拟 超临界流体 超临界萃取 |
MONTE CARLO SIMULATION OF SUPERCRITICAL FLUIDS |
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| WEI Jing WU Su Fang JIANG Guang Guang GU Jian. MONTE CARLO SIMULATION OF SUPERCRITICAL FLUIDS[J]. Computers and Applied Chemistry, 1998, 15(6): 321-326 |
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| Authors: | WEI Jing WU Su Fang JIANG Guang Guang GU Jian |
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| Abstract: | Recent advances on the application of Monte Carlo simulation in supercritical fluids were reviewed. The selection of ensembles, sampling methods and optimization of potential energy parameters have been discussed, and various simulation results of radial distribution function (RDF), clustering phenomena and solubility were compared. We closed this review with an outlook for future simulation work in this field. |
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| Keywords: | Monte Carlo Supercritical Molecular simulation |
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