摘要
本文采用分子动力学方法分别计算了SPC、SPC/E和TIP3P水的密度、自扩散系数等热力学性质。通过对径向分布函数的分析发现,三种模型水的g(r)没有明显的差异,且温度越低,径向分布函数的峰值越大,说明水分子的结构越明显,分子间的氢键越强,分子极性也越大。
The thermodynamic properties of SPC, SPC/E and TIP3P water, including density and self-diffusion coefficient, are studied using molecular dynamics simulations. The radial distribution functions calculated indicate that the RDFs of the three waters are almost identical. In addition, the first peak of the RDFs becomes higher and higher with the temperature decreasing. It suggests that the structures of water molecules are more pronounced and the action of the hydrogen bond gets stronger and stronger which causes the polarity of water molecules increasing.
出处
《现代机械》
2011年第4期92-94,共3页
Modern Machinery
基金
国家自然科学基金(批号:11047022)
贵州省科学技术基金(编号:黔科合J字2010[2141)]资助项目
关键词
水模型
热力学性质
分子动力学
water model
thermodynamic properties
molecular dynamics simulations
