Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: applications

被引：24

作者：

Kioupis, LI ^{[1
]}

Arya, G ^{[1
]}

Maginn, EJ ^{[1
]}

机构：

[1] Univ Notre Dame, Dept Chem Engn, Notre Dame, IN 46556 USA

来源：

FLUID PHASE EQUILIBRIA | 2002年 / 200卷 / 01期

基金：

美国国家科学基金会;

关键词：

molecular dynamics; coexistence curve; critical point; Joule-Thomson coefficient; inversion curve; thermodynamic cycle;

D O I：

10.1016/S0378-3812(02)00015-8

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The pressure-enthalpy driven molecular dynamics technique, developed in a companion paper [1], is used to compute various thermodynamic properties for the Lennard-Jones (LJ) fluid. These properties include the vapor-liquid coexistence curve, the critical point, the Joule-Thomson coefficient and inversion curve, and a complete vapor-compression refrigeration (VCR) cycle. The technique provides a simple and effective means of utilizing molecular dynamics to sample different thermodynamic state points. Results are as accurate as those obtained using Monte Carlo (MC) methods. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：93 / 110

页数：18

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