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

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Kioupis, LI; Arya, G; Maginn, EJ

Published Date

  • July 15, 2002

Published In

Volume / Issue

  • 200 / 1

Start / End Page

  • 93 - 110

International Standard Serial Number (ISSN)

  • 0378-3812

Digital Object Identifier (DOI)

  • 10.1016/S0378-3812(02)00015-8

Citation Source

  • Scopus