Multibaric-multithermal ensemble simulations for fluid systems

被引：0

作者：

Okumura, H ^{[1
]}

Okamoto, Y

机构：

[1] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan

[2] Grad Univ Adv Studies, Dept Struct & Funct Mol Sci, Okazaki, Aichi 4448585, Japan

来源：

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS | 2005年 / 350卷 / 01期

关键词：

multibaric-multithermal ensemble; Monte Carlo simulation; molecular dynamics simulation; Lsennard-Jones;

D O I：

10.1016/j.physa.2004.11.030

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present new generalized-ensemble molecular dynamics and Monte Carlo simulation methods, which we refer to as the multibaric-multithermal algorithms. The multibaric-multithermal simulations perform random walks widely both in the potential-energy space and in the volume space. From only one simulation run, therefore, one can calculate isobaric-isothermal-ensemble averages in wide ranges of temperature and pressure. We test the effectiveness of this algorithm by applying it to a Lennard-Jones 12-6 potential system. (c) 2004 Elsevier B.V. All rights reserved.

引用

页码：150 / 158

页数：9

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