物理化学学报 >> 1999, Vol. 15 >> Issue (09): 799-804.doi: 10.3866/PKU.WHXB19990906

研究论文 上一篇    下一篇

Monte Carlo NPT系综法模拟考察几种水模型

金文正, 汪文川   

  1. 北京化工大学化学工程学院，北京 100029
  • 收稿日期:1998-12-14 修回日期:1999-03-10 发布日期:1999-09-15
  • 通讯作者:

Investigation of Several Water Models by NPT Ensemble Monte Carlo Simulation

Jin Wen-Zheng, Wang Wen-Chuan   

  1. College of Chemical Engineering,Beijing University of Chemical Technology,Beijing 100029
  • Received:1998-12-14 Revised:1999-03-10 Published:1999-09-15
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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.

关键词: 水的性质, NPT系综, Ewald方法, 势能模型, 径向分布函数

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.

Key words: Properties of water, NPT ensemble, Ewald method, Potential model, Radial distribution functions