Mg^(2+)水溶液溶剂化的Monte Carlo模拟

A MONTE CARLO SIMULATION OF Mg^(2+)AQUEOUS SOLVATION

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.