中国物理B ›› 2017, Vol. 26 ›› Issue (6): 60202-060202.doi: 10.1088/1674-1056/26/6/060202

• GENERAL • 上一篇    下一篇

Determination of the vapor-liquid transition of square-well particles using a novel generalized-canonical-ensemble-based method

Liang Zhao(赵亮), Shun Xu(徐顺), Yu-Song Tu(涂育松), Xin Zhou(周昕)   

  1. 1 College of Physical Science and Technology, Yangzhou University, Yangzhou 225009, China;
    2 Supercomputer Center, Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190, China;
    3 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China
  • 收稿日期:2016-12-04 修回日期:2017-02-28 出版日期:2017-06-05 发布日期:2017-06-05
  • 通讯作者: Yu-Song Tu, Xin Zhou E-mail:ystu@yzu.edu.cn;xzhou@ucas.ac.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation for Outstanding Young Scholars, China (Grant No. 11422542), the National Natural Science Foundation of China (Grant Nos. 11605151 and 11675138), and the Shanghai Supercomputer Center of China and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase).

Determination of the vapor-liquid transition of square-well particles using a novel generalized-canonical-ensemble-based method

Liang Zhao(赵亮)1, Shun Xu(徐顺)2, Yu-Song Tu(涂育松)1, Xin Zhou(周昕)3   

  1. 1 College of Physical Science and Technology, Yangzhou University, Yangzhou 225009, China;
    2 Supercomputer Center, Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190, China;
    3 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China
  • Received:2016-12-04 Revised:2017-02-28 Online:2017-06-05 Published:2017-06-05
  • Contact: Yu-Song Tu, Xin Zhou E-mail:ystu@yzu.edu.cn;xzhou@ucas.ac.cn
  • Supported by:

    Project supported by the National Natural Science Foundation for Outstanding Young Scholars, China (Grant No. 11422542), the National Natural Science Foundation of China (Grant Nos. 11605151 and 11675138), and the Shanghai Supercomputer Center of China and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase).

摘要:

The square-well (SW) potential is one of the simplest pair potential models and its phase behavior has been clearly revealed, therefore it has become a benchmark for checking new theories or numerical methods. We introduce the generalized canonical ensemble (GCE) into the isobaric replica exchange Monte Carlo (REMC) algorithm to form a novel isobaric GCE-REMC method, and apply it to the study of vapor-liquid transition of SW particles. It is validated that this method can reproduce the vapor-liquid diagram of SW particles by comparing the estimated vapor-liquid binodals and the critical point with those from the literature. The notable advantage of this method is that the unstable vapor-liquid coexisting states, which cannot be detected using conventional sampling techniques, are accessed with a high sampling efficiency. Besides, the isobaric GCE-REMC method can visit all the possible states, including stable, metastable or unstable states during the phase transition over a wide pressure range, providing an effective pathway to understand complex phase transitions during the nucleation or crystallization process in physical or biological systems.

关键词: square-well particles, phase-coexisting states, generalized canonical ensemble, replica exchange Monte Carlo

Abstract:

The square-well (SW) potential is one of the simplest pair potential models and its phase behavior has been clearly revealed, therefore it has become a benchmark for checking new theories or numerical methods. We introduce the generalized canonical ensemble (GCE) into the isobaric replica exchange Monte Carlo (REMC) algorithm to form a novel isobaric GCE-REMC method, and apply it to the study of vapor-liquid transition of SW particles. It is validated that this method can reproduce the vapor-liquid diagram of SW particles by comparing the estimated vapor-liquid binodals and the critical point with those from the literature. The notable advantage of this method is that the unstable vapor-liquid coexisting states, which cannot be detected using conventional sampling techniques, are accessed with a high sampling efficiency. Besides, the isobaric GCE-REMC method can visit all the possible states, including stable, metastable or unstable states during the phase transition over a wide pressure range, providing an effective pathway to understand complex phase transitions during the nucleation or crystallization process in physical or biological systems.

Key words: square-well particles, phase-coexisting states, generalized canonical ensemble, replica exchange Monte Carlo

中图分类号:  (Justifications or modifications of Monte Carlo methods)

  • 02.70.Tt
02.70.Uu (Applications of Monte Carlo methods) 05.70.Ce (Thermodynamic functions and equations of state) 05.10.Ln (Monte Carlo methods)