| SPC、SPC/E和TIP3P模型水的结构和性质 |
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| 引用本文： | 谈荣日,邵建群.SPC、SPC/E和TIP3P模型水的结构和性质[J].现代机械,2011(4):92-94. |
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| 作者姓名： | 谈荣日 邵建群 |
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| 作者单位： | 1. 贵州大学理学院贵州省光电子技术与应用重点实验室,贵州贵阳,550025
2. 南昌市第十中学,江西南昌,330000 |
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| 基金项目： | 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 |
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| 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。
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| 关 键 词： | 水模型 热力学性质 分子动力学 |
Structures and Properties of SPC, SPC/E, TIP3P Water |
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| TAN Rongri,SHAO Jianqun.Structures and Properties of SPC, SPC/E, TIP3P Water[J].Modern Machinery,2011(4):92-94. |
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| Authors: | TAN Rongri SHAO Jianqun |
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| Affiliation: | TAN Rongri,SHAO Jianqun |
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| Abstract: | 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... |
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| Keywords: | water model thermodynamic properties molecular dynamics simulations |
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