| 钾、钠、氯离子水化现象的分子动力学模拟 |
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| 引用本文： | 袁俊生,包捷. 钾、钠、氯离子水化现象的分子动力学模拟[J]. 计算机与应用化学, 2009, 26(10) |
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| 作者姓名： | 袁俊生 包捷 |
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| 作者单位： | 河北工业大学海水资源利用化工技术教育部工程研究中心,天津,300130;河北工业大学海水资源利用化工技术教育部工程研究中心,天津,300130 |
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| 基金项目： | “十一五”国家科技支撑计划(2006BAB03A10) |
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| 摘 要： | 用Material Studio软件包中的COMP ASS力场提供的9/6 Lennard-Jones势能模型,分别模拟298 K,密度为1.0 g/cm~3的水溶液中K~+、Na~+、Cl~-水化现象的分子动力学和水分子配位的微观结构。发现阳离子周围的水分子以氧原子去靠近阳离子,而阴离子周围的水分子则以其中的一个氢原子去靠近阴离子,并获得了K~+、Na~+、Cl~-的径向分布函数和配位数曲线。计算得到的K~+、Na~+、Cl~-的水化数分别为2.53、3.64、3.66,它们的水化半径分别为0.272nm、0.299 nm、0.316 nm,自扩散系数分别为1.98×10~(-5)cm~2s~(-1)、1.04×10~(-5)cm~2s~(-1)、2.08×10~(-5)cm~2s~(-1)。结果表明,3种离子的水化能力顺序为:Cl~->Na~+>K~+,自扩散系数的计算值与实验值吻合较好。K~+、Na~+、Cl~-在海水中广泛存在,本文的研究结果可为海水资源的高效开发利用提供一定的理论基础。
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| 关 键 词： | 钾 钠 氯 离子水化 分子动力学模拟 |
Molecular dynamics simulation of K+, Na+ and Cl- hydration |
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| Yuan Junsheng,Bao Jie. Molecular dynamics simulation of K+, Na+ and Cl- hydration[J]. Computers and Applied Chemistry, 2009, 26(10) |
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| Authors: | Yuan Junsheng Bao Jie |
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| Affiliation: | Engineering Research Center of Seawater Utilization of Ministry of Education of China;Hebei University of Technology;Tianjin;300130;China |
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| Abstract: | Molecular dynamics simulations of ionic hydration of single ion(K~+,Na~+,Cl~- ) in aqueous solution with a density of 1.0 g/cm~3 were performed at 298 K employing 9/6 Lennard-Jones potentials of COMPASS force field of Materials Studio software package. The microscopic configurations of water molecules around those ions were obtained.It is found that the water molecules approach the cations with oxygen atoms while they approach the anion with hydrogen atoms,and the radial pair distribution functions and coor... |
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| Keywords: | potassium sodium chlorine ionic hydration molecular dynamics simulation |
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