ESTIMATION OF FREE-ENERGY VIA SINGLE-PARTICLE SAMPLING IN MONTE-CARLO SIMULATIONS

被引：5
|
作者：
TALBOT, J
BEREOLOS, P
CHAO, KC
机构：
[1] School of Chemical Engineering, Purdue University, West Lafayette
来源：
JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 02期
关键词：
D O I：
10.1063/1.464268
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new method for calculating the free energy in Monte Carlo simulations without the use of particle insertion is discussed. It is shown that while the method is exact, its implementation with one particle sampling requires an approximation. The validity of the approximation is examined by studying a one-dimensional Ising model.
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页码：1531 / 1537
页数：7
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