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

TitlePressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: applications
Publication TypeJournal Article
Year of Publication2002
AuthorsLI Kioupis, G Arya, and EJ Maginn
JournalFluid Phase Equilibria
Volume200
Issue1
Start Page93
Pagination93 - 110
Date Published07/2002
Abstract

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. © 2002 Elsevier Science B.V. All rights reserved.

DOI10.1016/s0378-3812(02)00015-8
Short TitleFluid Phase Equilibria