A NEW VERSION OF THE INSERTION PARTICLE METHOD FOR DETERMINING THE CHEMICAL POTENTIAL BY MONTE CARLO SIMULATION
A NEW VERSION OF THE INSERTION PARTICLE METHOD FOR DETERMINING THE CHEMICAL POTENTIAL BY MONTE CARLO SIMULATION
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DOI：
10.1080/08927029108022424
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发表时间：
1991-01-01
影响因子：
2.1
通讯作者：
Kolafa, Jiri
中科院分区：
文献类型：
--
作者：
Nezbeda, Ivo;Kolafa, Jiri
提出了一种新的用蒙特卡罗模拟确定化学势的测试粒子法。该方法适用于任何密度的任何流体，结合了Widom的测试粒子插入法和标度粒子理论、渐变插入法和多级采样的思想。通过在半正则系综和大正则系综中评估非常高密度的硬球流体的化学势来举例说明它的适用性。给出了估计该方法效率(即统计误差)的理论，并将其结果与Widom方法和逐步插入法以及分析结果进行了比较。
A new version of the test particle method for determining the chemical potential by Monte Carlo simulations is proposed. The method, applicable to any fluid at any density, combines the Widom's test particle insertion method with the ideas of the scaled particle theory, gradual insertion method and multistage sampling. Its applicability is exemplified by evaluating the chemical potential of the hard sphere fluid at a very high density in semi-grand-canonical and grand-canonical ensembles. A theory estimating the efficiency (i.e. statistical errors) of the method is proposed and the results are compared with the Widom's and gradual insertion methods, and the analytic results.