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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (02): 239-242. 上一篇    下一篇

研究简报

方阱二聚物相平衡性质的计算机模拟

李丽妍，唐开伟，蔡钧*   

  1. (华东理工大学化学系 上海 200237)
  • 投稿日期:2010-05-12 修回日期:2010-09-01 发布日期:2010-09-29
  • 通讯作者: 蔡钧 E-mail:caijun@ecust.edu.cn

Simulation of Phase Equilibria for Square-Well Dimer

LI Li-Yan, TANG Kai-Wei, CAI Jun   

  1. (Department of Chemistry, East China University of Science and Technology, Shanghai 200237)
  • Received:2010-05-12 Revised:2010-09-01 Published:2010-09-29

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被引次数

1

在巨正则系综下, 采用Monte Carlo方法模拟了阱宽为1.5的方阱二聚物的临界性质, 利用完整标度结合histogram reweighting技术以及有限尺寸标度外推得到该流体的临界温度 , 临界密度 . 并采用Hyper-parallel tempering方法模拟了远离临界区域的气液相平衡性质, 大大提高了模拟效率. 所得临界性质较大幅度改进了原有模拟数据的准确度.

关键词: Monte Carlo方法, 方阱二聚物, 临界性质, 气液相平衡

The critical properties of square-well dimer with range λ＝1.5 are calculated by grand ensemble Monte Carlo simulation. The critical temperature and density obtained with the help of histogram reweighting technique and finite-size scaling theory are and , respectively. Vapor-liquid equilibria properties far from the critical point are explored by hyper-parallel tempering method which can greatly improve simulation efficiency. The result of critical properties is much more precise than previous simulation result.

Key words: Monte Carlo method, square-well dimer, critical property, vapor-liquid equilibria