| 分子体积及表面积的Monte Carlo模拟计算 |
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| 引用本文： | 商志才,俞庆森,林瑞森. 分子体积及表面积的Monte Carlo模拟计算[J]. 物理化学学报, 1997, 13(12): 1097-1100. DOI: 10.3866/PKU.WHXB19971208 |
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| 作者姓名： | 商志才 俞庆森 林瑞森 |
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| 作者单位： | Department of Chemistry,Zhejiang University,Hangzhou 310027 |
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| 摘 要： | 建立了用Ｍｏｎｔｅ Ｃａｒｌｏ方法模拟计算ｖａｎ ｄｅｒ ｗａａｌｓ分子体积和表面积的算法，在一定的置信度条件下，可获得在指定置信限内的期望值，与Ｂｏｄｅｒ算法比较，此算法有更优的精度。
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| 关 键 词： | 分子体积和表面积 Monte Carlo模拟 Bodor算法 |
| 收稿时间： | 1997-04-08 |
| 修稿时间： | 1997-05-30 |
Monte Carlo Simulation Calculation of Volume and Surface Area of Molecule |
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| Shang Zhicai, Yu Qingsen, Lin Ruisen. Monte Carlo Simulation Calculation of Volume and Surface Area of Molecule[J]. Acta Physico-Chimica Sinica, 1997, 13(12): 1097-1100. DOI: 10.3866/PKU.WHXB19971208 |
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| Authors: | Shang Zhicai Yu Qingsen Lin Ruisen |
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| Affiliation: | Department of Chemistry,Zhejiang University,Hangzhou 310027 |
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| Abstract: | The Monte Carlo simulation technique was developed to calculate the volume and surface area of molecules. In the fixed confidence degree, expected values within the specified confidence limit could be obtained. The result of this method was better than that of the Bodor algorithm method. |
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| Keywords: | Volume and surface area of molecule Monte Carlo simulation technique Bodor algorithm |
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