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

• 来源期刊: 中国物理B（英文版）
• 关键词: square-well particles phase-coexisting states generalized canonical ensemble replica exchange Monte Carlo
• 年，卷（期）: 2017,（6）
• 页码范围: 8-13
• 页数: 6页
• 语种: 英文
• DOI: 10.1088/1674-1056/26/6/060202

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.