电化学体系中离子扩散过程的Monte Carlo模拟

文章将电解质溶液视为三雏网格模型，在不考虑温度和离子大小（阴、阳离子视为有大小相同的理想球体）影响的恒定电场强度下，利用Monte Carlo方法模拟研究了该体系中的溶质离子扩散特性，考察了溶质离子间相互作用及溶液离子浓度对体系离子扩散系数的影响，结果表明：不考虑离子间相互作用时，溶质离子的扩散系数为常数；考虑离子间相互作用时分三种情况，当溶质离子密度小于等于0．2时，离子扩散的均方位移MSD与Monte Carlo步骤（MCS）间成直线关系；随着离子密度增大，在（0．2，0．6]范围内，离子扩散的MSD与MCS间趋于二次函数关系；当离子密度接近1．0时，离子扩散的MSD会趋于恒定．

Monte Carlo Simulation of Ion Diffusion Process in Electrolyte System

The ion diffusion process in electrolyte in constant electric field was studied with Monte Carlo method,taking no account of the influence of temperature and ion size,and regarding electrodlyte as a three-dimensional cubic gridding model.The influence of ion interaction and concentration to diffusion coefficient were discussed.The results showed that diffusion coefficient without ion interaction was constant,but diffusion coefficient with ion interaction was different.When ion density was less than 0.2,the diffusion mean square displace(MSD) versus Monte Carlo step(MCS) was a line.When ion density was(0.2,0.6] the relationship of MSD and the MCS become conic.When ion density opproched to 1.0,the MSD was constant.