Fourier path integral Monte Carlo in the grand canonical ensemble

被引：1
作者：
López, GE [1 ]
机构：
[1] Univ Puerto Rico, Dept Chem, Mayaguez, PR 00681 USA
来源：
CHEMICAL PHYSICS LETTERS | 2003年 / 375卷 / 5-6期
基金：
美国国家卫生研究院;
关键词：
D O I：
10.1016/S0009-2614(03)00872-8
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：
The Fourier path integral formalism was implemented in the grand canonical ensemble and applied to a two-dimensional Lennard-Jones fluid, which is used to model a quantum monolayer. The method was employed to obtain the variation in the density of the monolayer as a function of chemical activity at a fixed temperature. Also, the heat of adsorption was calculated as a function of chemical activity using a modified virial estimator to compute the total energy. The results obtained from the adsorption isotherms suggest that the quantum contribution causes a decrease in the amount of adsorbed material and destabilization of the monolayer. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：511 / 516
页数：6
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