A NEW METHOD FOR THE ESTIMATION OF CHEMICAL POTENTIAL IN MOLECULAR SIMULATION

吴雄武; 时钧

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A NEW METHOD FOR THE ESTIMATION OF CHEMICAL POTENTIAL IN MOLECULAR SIMULATION

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- A NEW METHOD FOR THE ESTIMATION OF CHEMICAL POTENTIAL IN MOLECULAR SIMULATION
- CIESC Journal Issue 5, (1993)
- 作者机构：
  
  南京化工学院化工系,南京化工学院化工系南京210009,南京,210009
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：25 October 1993，
  
  Published：25 October 1993
- 稿件说明：
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吴雄武, 时钧. A NEW METHOD FOR THE ESTIMATION OF CHEMICAL POTENTIAL IN MOLECULAR SIMULATION[J]. CIESC Journal, 1993, (5).
DOI：

吴雄武, 时钧. A NEW METHOD FOR THE ESTIMATION OF CHEMICAL POTENTIAL IN MOLECULAR SIMULATION[J]. CIESC Journal, 1993, (5). DOI：

摘要

提出了分子模拟中求取流体化学势的新途径——参考试验粒子方法、通过适当选择参考试验粒子

避免了试验粒子的插入操作和计算

同时解决了移出粒子方法在Metropolis取样构型中难以得到正确结果的缺陷.应用该方法对ρσ~3=0.5和 0.65的硬球流体以及kT/ε=1.2时ρσ~3=0.65、0.70、0.80、0.90的Lennard-Jones流体的研究结果表明

该方法具有收敛快、计算量小和精度高的优点.

Abstract

A new method for the estimation of chemical potential in molecular simulation

the Reference Test Particle method

is proposed. This method is more efficient than the particle-insertion method and overcomes the drawback of underestimate obtained with the particle-removal method. Application of the new method to hard sphere fluids at ρσ3 = 0.50 and o.65 and Lennard-Jones fluids at ρσ3 = 0.65

0.70

0.80 and o.90 along the isotherm kT/ ε= 1.2 shows that the RTP method has the advantages of fast convergence

high efficiency and good accuracy.

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