Monte Carlo simulation of Li+ motion in polyethylene based on polarization energy calculations and informed by data compression analysis.
Monte Carlo simulation of Li+ motion in polyethylene based on polarization energy calculations and informed by data compression analysis.
复制标题
基于极化能量计算并通过数据压缩分析对聚乙烯中锂运动进行蒙特卡罗模拟。
作者：
S. Scarle;M. Sterzel;A. Eilmes;R. Munn
我们提出了一个n倍的方式动力学Monte Carlo模拟的锂离子在聚乙烯中的跳跃运动的网格上叠加的刚性聚合物的空隙上的网格0.36 A。聚合物的结构是来自于一个更高的阶模拟，和离子在每个网站的能量是来自自洽极化场方法。离子运动随时间从自由飞行通过异常扩散演变为正常扩散，平均能量随着温度的升高通过热退火趋于降低。通过分析离子系综的均方位移和平均能量，我们将结果与具有越来越复杂的概率能量分布的跳跃模型进行了比较。Gumbel分布比通常的高斯分布更好地描述了该系统中的离子能量统计，包括能量相关性极大地影响了离子动力学。分析使用标准的数据压缩程序GZIP，它被证明是一个强大的工具，通过提供一个测量的离子路径中的递归数据分析。
We present an n-fold way kinetic Monte Carlo simulation of the hopping motion of Li+ ions in polyethylene on a grid of mesh 0.36 A superimposed on the voids of the rigid polymer. The structure of the polymer is derived from a higher-order simulation, and the energy of the ion at each site is derived by the self-consistent polarization field method. The ion motion evolves in time from free flight through anomalous diffusion to normal diffusion, with the average energy tending to decrease with increasing temperature through thermal annealing. We compare the results with those of hopping models with probabilistic energy distributions of increasing complexity by analyzing the mean-square displacement and the average energy of an ensemble of ions. The Gumbel distribution describes the ion energy statistics in this system better than the usual Gaussian distribution does; including energy correlation greatly affects the ion dynamics. The analysis uses the standard data compression program GZIP, which proves to be a powerful tool for data analysis by giving a measure of recurrences in the ion path.