LiCl熔盐分子动力学模拟的Delaunay单纯形分析

Analysis of Delaunay simplex in molecular dynamics simulation of LiCl molten salts

利用Delaunay单纯形理论,对以LiCl为代表的熔盐系的动力学模拟构型进行了众多参数的实现及其统计.重点分析了熔化过程中Delaunay单纯形体积、面积、四面体系数及其Kirie单纯形随温度变化的趋势.借助逾渗理论和染色方法,熔化的过程可以认为是大面积Delaunay单纯形出现、成串直至逾渗的过程,而液体流动性的根源则是大体积Delaunay单纯形的出现和增加.同时,四面体系数的分布进一步证实Kirie单纯形的变化趋势.

Using Delaunay simplex theory, parameters and their statistic of Delaunay simplex in molecular dynamics simulation configurations of molten salts represented by LiCl were achieved. The paper emphasizes on the analysis of the volume, area, tetrahedron coefficient, Kirie simplex in the melting process and their trend with time changing. By percolation theory and coloring method, it is shown that the molting process is the appearance and bunchiness of the simplex with large area, which in turn results in the percolation, while the root of fluidity is the appearance and increase of the simplex with large volume. At the same time, the trend of Kirie simplex is also confirmed by the distribution of tet.rahedron coefficient.