电解质模型流体的MonteCarlo分子模拟

采用正则系综Monte Carlo分子模拟方法，模拟得到了一系列状态条件下1：1 价和2：2价对称电解质模型流体的径向分布函数、构型能和压缩因子的“机器实验 数据”，这些数据对构筑电解质溶液的新参考流体具有重要意义。模拟过程中，电 解质溶液被简化为硬球离子和硬球点偶扳子的混合物，离子—离子、离子—偶极和 偶极—偶极长程位能计算采用了Ewald求和方法。最后，对离子—偶极子混合物的 结构和热力学性质与体系温度、密度和浓度的关系进行了分析和讨论。

Monte Carlo Simulation on Model Fluid of Electrolyte Solution

A series of radial distribution function, configuration energies and pressure for symmetrical electrolyte model fluid of 1 :1 and 2:2 type under varied conditions were obtained by using Monte Carlo simulation of NVT canonical ensemble. It is of great significance for constructing a new reference fluid of electrolyte solution. The electrolyte solution is represented with a mixture of charged and dipolar hard sphere. The structural orderness and thermodynamic properties of ion-dipole mixture as well as their parameters dependence on temperature, concentration and total density were discussed.