Liquid-gas phase transitions studied by multibaric-multithermal Monte Carlo simulations

被引：27

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 Funct Sci, Okazaki, Aichi 4448585, Japan

[3] Grad Univ Adv Studies, Dept Struct Mol Sci, Okazaki, Aichi 4448585, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2004年 / 73卷 / 12期

关键词：

multibaric-multithermal ensemble; Monte Carlo simulation; Lennard-Jones; phase transition;

D O I：

10.1143/JPSJ.73.3304

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigate the liquid-gas phase transition of a Lennard-Jones 12-6 potential system by the multibaric-multithermal Monte Carlo algorithm. The advantage of this method is that one can sample configurational space both in the gas phase and in the liquid phase from only one simulation run. Our liquid-gas coexistence data agree well with those obtained previously by other methods. We also show that this method is efficient in investigation of the transition state, which is the saddle point of a free energy surface.

引用

页码：3304 / 3311

页数：8

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