Microcanonical-ensemble computer simulation of the high-temperature expansion coefficients of the Helmholtz free energy of a square-well fluid

被引：26

作者：

Sastre, Francisco ^{[1
]}

Moreno-Hilario, Elizabeth ^{[2
]}

Guadalupe Sotelo-Serna, Maria ^{[2
]}

Gil-Villegas, Alejandro ^{[1
]}

机构：

[1] Univ Guanajuato, Div Ciencias & Ingn, Dept Ingn Fis, Campus Leon,AP E-143, Leon 37150, Mexico

[2] Univ Guanajuato, Div Ciencias & Ingn, Campus Leon,AP E-143, Leon 37150, Mexico

来源：

MOLECULAR PHYSICS | 2018年 / 116卷 / 03期

关键词：

Square-well fluids; Perturbation expansion; Monte Carlo computer simulations; EQUATION-OF-STATE; VAPOR-LIQUID-EQUILIBRIUM; HYPERNETTED-CHAIN EQUATION; SAFT-VR APPROACH; VARIABLE-WIDTH; PERTURBATION-THEORY; MONTE-CARLO; MOLECULAR-DYNAMICS; PHASE-DIAGRAMS; CORRESPONDING-STATES;

D O I：

10.1080/00268976.2017.1392051

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 microcanonical-ensemble computer simulation method (MCE) is used to evaluate the perturbation terms A(i) of the Helmholtz free energy of a square-well (SW) fluid. The MCE method offers a very efficient and accurate procedure for the determination of perturbation terms of discrete-potential systems such as the SW fluid and surpass the standard NVT canonical ensemble Monte Carlo method, allowing the calculation of the first six expansion terms. Results are presented for the case of a SW potential with attractive ranges 1.1 <= lambda <= 1.8. Using semi-empirical representation of the MCE values for A(i), we also discuss the accuracy in the determination of the phase diagram of this system. [GRAPHICS] .

引用

页码：351 / 360

页数：10

共 72 条

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