| Monte Carlo NPT系综法模拟考察几种水模型 |
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| 引用本文： | 金文正,汪文川.Monte Carlo NPT系综法模拟考察几种水模型[J].物理化学学报,1999,15(9):799-804. |
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| 作者姓名： | 金文正 汪文川 |
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| 作者单位： | College of Chemical Engineering,Beijing University of Chemical Technology,Beijing 100029 |
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| 基金项目： | 国家自然科学基金!(29676003)，国家高性能计算基金资助项目!(970042) |
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| 摘 要： | 应用NPT系综法模拟考察了五种水的势能模型 .模拟中采用周期边界条件、Metropolis抽样方法 ,并用Ewald方法对水分子间电荷作用进行长程校正 .模拟计算了内能 ,密度 ,压力及恒压热容等性质 .同时 ,还对这五种模型模拟得到的径向分布函数作了分析 .结果与文献及实验测定相比符合较好
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| 关 键 词： | 水的性质 NPT系综 Ewald方法 势能模型 径向分布函数 |
| 收稿时间： | 1998-12-14 |
| 修稿时间： | 1999-03-10 |
Investigation of Several Water Models by NPT Ensemble Monte Carlo Simulation |
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| Jin Wenzheng,Wang Wenchuan.Investigation of Several Water Models by NPT Ensemble Monte Carlo Simulation[J].Acta Physico-Chimica Sinica,1999,15(9):799-804. |
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| Authors: | Jin Wenzheng Wang Wenchuan |
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| Institution: | College of Chemical Engineering,Beijing University of Chemical Technology,Beijing 100029 |
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| Abstract: | Five water potential energy models have been investigated in this paper by NPT ensemble Monte Carlo method. The periodic boundary conditions and Metropolis sampling method were used and the long range correction of Ewald between water molecules was considered. The properties such as intermolecular energy, density, pressure etc. and the radial distribution functions(RDFs) of five water potential models were obtained and the results were well fitted with those from literature and experiments. |
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| Keywords: | Properties of water NPT ensemble Ewald method Potential model Radial distribution functions |
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