| Mg~(2+)水溶液溶剂化的Monte Carlo模拟 |
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| 引用本文： | 曾跃.Mg~(2+)水溶液溶剂化的Monte Carlo模拟[J].湖南师范大学自然科学学报,1992(1). |
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| 作者姓名： | 曾跃 |
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| 作者单位： | 湖南师范大学化学系 |
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| 摘 要： | 作者在298K,使用了最小象变换周期边界条件,进行了在最小象元中包含100个水分子的 Mg~(2+)水化 Monte Carlo 模拟.能量计算采用两体近似,对 H_2-H_2O,Mg~(2+)-H_2O 相互作用,分别使用 CF 模型和由 Dietz 等人导出的作用势解析式,还考查了径向分布函数 RDF(R)以及连续积分配位数 n(R),清楚地得出第一水化层由6个水分子构成.
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| 关 键 词： | 蒙特卡洛模拟 Mg~(2+) 水溶液 溶剂化 |
A MONTE CARLO SIMULATION OF Mg~(2+)AQUEOUS SOLVATION |
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| Zeng Yue.A MONTE CARLO SIMULATION OF Mg~(2+)AQUEOUS SOLVATION[J].Journal of Natural Science of Hunan Normal University,1992(1). |
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| Authors: | Zeng Yue |
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| Institution: | Department of Chemistry |
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| Abstract: | A Monte Carlo simulation of Mg~(2+) aqueous solvation,at 298K,including 100 water moleoules,has been done using periodio boundary conditions under the minimun image convention.The energy has been calculated in the pair-potential approach,employing the CF model for the water-water interaction and ab initio analytical potential generated by Dietz et al for the Mg~(2+)-water interaction.The examination of the radial distribution functions and the corresponding running integration numbers show that the first hydration shell is formed by six water molecules. |
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| Keywords: | Monte Carlo simulation Mg~(2+) aqueous solution solvation |
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