模型金属液体最小约束反向蒙特卡罗模拟的可靠性评估
Assessing the Reliability of Minimally Constrained Reverse Monte Carlo Simulations for Model Metallic Liquids
摘要：
采用半经验势对三种液体进行了分子动力学模拟，考察了仅用全对关联函数（TPCF）作为约束条件时，反向蒙特卡罗（RMC）模拟再现原子组态的可靠性.的局部结构确定从Voronoi镶嵌的合奏和RMC的非球面性，体积，配位数，Voronoi指数，和最近邻距离方面获得的结构进行比较。据发现，在一般情况下，从RMC产生的分布不匹配的MD配置，使用的$L^1$（出租车）的距离作为度量，虽然在某些情况下，集中趋势的分布的措施没有匹配。由于只有TPCF通常用于约束实验数据的RMC模拟，因此本研究确定了通过此分析可以学到的限制。它表明，应谨慎使用时，解释RMC生成的结构使用很少的约束，因为许多结构量不能很好地再现。
英文摘要：
Molecular dynamics simulations using semi-empirical potentials are examined for three liquids to check the reliability of reverse Monte Carlo (RMC) simulations to reproduce atomic configurations when only total pair correlation functions (TPCF) are used as constraints. The local structures are determined from a Voronoi tessellation of the ensemble and compared with the structures obtained by RMC in terms of asphericity, volume, coordination number, Voronoi index, and nearest-neighbor distance. It is found that in general the distributions generated from RMC do not match the MD configurations, using the $L^1$ (taxicab) distance as a metric, although in some cases a measure of central tendency for the distribution did match. Since only TPCFs are typically used to constrain the RMC simulations of experimental data, this study establishes the limits on what can be learned by this analysis. It indicates that caution should be used when interpreting RMC-generated structures using few constraints since many structural quantities are not reproduced well.
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