卤化锂晶体表面的锂离子水合团簇扩散的模拟研究

Diffusion Simulation of Hydrated Clusters of the Lithium Ion on Surface of Lithium Halide Crystals

采用分子动力学模拟方法探讨了锂离子水合团簇分别在氟化锂、氯化锂、碘化锂晶体表面的扩散。分别构建1至4个水分子的4种锂离子水合团簇,观察不同时刻锂离子水合团簇的分布状况,统计了锂离子水合团簇在氟化锂晶体表面的扩散系数。结果表明锂离子水合团簇在不同的卤化锂晶体表面的扩散不同,并且不同水分子个数的锂离子水合团簇在氟化锂晶体表面的扩散的差异很大。

Molecular dynamics simulation was applied to study the diffusion of lithium ion hydrates on surface of LiF,LiCl and LiI crystals.The lithium ion hydrates which contain1to4water molecules were constructed.The distributions of lithium ion hydrates at different moments were observed and the diffusion coefficients of lithium ion hydrates on surface of LiF crystal were calculated.The results showed that the diffusion of lithium ion hydrates on surface of different lithium halide crystals were different.Besides,the diffusion of lithium ion hydrates containing different water molecules on the surface of LiF crystal were quite different.