摘要
采用SPC/E水模型,用分子动力学模拟方法,研究了不同条件下水分子间氧-氧(gOO(r))、氧-氢(gOH(r))以及氢-氢(gHH(r))原子的径向分布函数。gOO(r)的计算结果表明,水在各种状态下分子间的最近距离均为0.25nm;gOO(r)分别在r为0.28、0.45nm时出现第一、第二个峰值,这分别是第一、第二水壳的位置。gOH(r)的计算结果表明,水中氢键的相互作用距离主要聚集在0.18nm左右。gHH(r)的分布主要取决于水中的氢键分布和gOO(r)的变化。
Radial distribution function（RDF）of water in different conditions was studied by MD simulation with SPC/E water model.The results of RDFs between water oxygens and oxygens（gOO（r））indicate that the nearest distance of water molecule is 0.25nm.The first and second peaks of gOO（r）are in 0.28nm and 0.45nm which are the positions of first and second ＂ water hull＂ respectively.The results of RDFs between water oxygens and hydrogens（gOH（r））indicated that the main distances of hydrogen bonds of water molecules are 0.18nm.RDFs between water hydrogens and hydrogens（gOH（r））depended on the changes of hydrogen bonds of water molecules and（gOO（r））.
出处
《辽宁石油化工大学学报》
CAS
2014年第3期8-13,共6页
Journal of Liaoning Petrochemical University
基金
福建省自然科学基金项目(2013J05026)
武夷学院青年基金项目(xq201101)
关键词
分子动力学模拟
水
径向分布函数
配位数
计算机技术
MD simulation
Water
Radial distribution function
Coordination number
Computer technology
