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.
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.
出处
《湖南师范大学自然科学学报》
CAS
1992年第1期56-58,共3页
Journal of Natural Science of Hunan Normal University
关键词
镁离子
水溶液
溶剂化
计算机
模拟
Monte Carlo simulation
Mg^(2+)
aqueous solution
solvation