Molecular exchange Monte Carlo: A generalized method for identity exchanges in grand canonical Monte Carlo simulations
Molecular exchange Monte Carlo: A generalized method for identity exchanges in grand canonical Monte Carlo simulations
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DOI：
10.1063/1.5025184
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发表时间：
2018-08-21
影响因子：
4.4
通讯作者：
Potoff, Jeffrey J.
中科院分区：
文献类型：
--
作者：
Barhaghi, Mohammad Soroush;Torabi, Korosh;Potoff, Jeffrey J.
本文提出了一种广义恒等式交换算法，用于巨正则系综的Monte Carlo模拟。该算法，被称为分子交换蒙特卡罗，可应用于多组分系统的任意分子拓扑结构，并提供了显着的增强相空间的采样在很宽的范围内的组成和温度。三种不同的方法插入大分子，并讨论了每种方法的优点和缺点。算法的性能突出通过巨正则蒙特卡罗直方图重新加权模拟上进行的一些系统，其中包括甲烷+正烷烃，丁烷+全氟丁烷，水+杂质，和2，2，4-三甲基戊烷+新戊烷。分子转移的相对接受效率高达400倍的标准构型偏置蒙特卡罗。出版社：AIP Publishing
A generalized identity exchange algorithm is presented for Monte Carlo simulations in the grand canonical ensemble. The algorithm, referred to as molecular exchange Monte Carlo, may be applied to multicomponent systems of arbitrary molecular topology and provides significant enhancements in the sampling of phase space over a wide range of compositions and temperatures. Three different approaches are presented for the insertion of large molecules, and the pros and cons of each method are discussed. The performance of the algorithms is highlighted through grand canonical Monte Carlo histogram-reweighting simulations performed on a number of systems, which include methane+nalkanes, butane+perfluorobutane, water+impurity, and 2,2,4-trimethylpentane+neopentane. Relative acceptance efficiencies for molecule transfers of up to 400 times that of standard configurational-bias Monte Carlo are obtained. Published by AIP Publishing.