Liquid-Gas Phase Transitions Studied by Multibaric-Multithermal Monte Carlo Simulations
Liquid-Gas Phase Transitions Studied by Multibaric-Multithermal Monte Carlo Simulations
复制标题
DOI：
10.1143/jpsj.73.3304
复制
发表时间：
2004-12
影响因子：
1.7
通讯作者：
H. Okumura;Y. Okamoto
中科院分区：
文献类型：
--
作者：
H. Okumura;Y. Okamoto
本文用多重-多热蒙特卡罗方法研究了Lennard-Jones 12-6势系统的液-气相变。这种方法的优点是，一个人可以在气相和液相中的配置空间采样从只有一个模拟运行。我们的液-气共存数据与以前通过其他方法获得的数据吻合得很好。我们还表明，这种方法是有效的，在调查的过渡态，这是一个自由能表面的鞍点。
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.