Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

A methodology is presented for Monte Carlo simulation of fluids in a new ensemble that can be used to obtain phase coexistence properties of multicomponent systems from a single computer experiment. The method is based on performing a simulation simultaneously in two distinct physical regions of generally different densities and compositions. Three types of perturbations are performed, a random displacement of molecules that ensures equilibrium within each region, an equal and opposite change in the volume of the two regions that results in equality of pressures, and random transfers of molecules that equalize the chemical potentials of each component in the two regions. The method is applied to the calculation of the liquid-gas coexistence envelope for the pure Lennard-Jones (6, 12) fluid for several reduced temperatures from the vicinity of the triple point to close to the critical point (T* = 0.75 to T* = 1.30). Good overall agreement with previously available literature results is obtained, with some deviations at the extremes of this temperature range.

Original languageEnglish (US)
Pages (from-to)237-246
Number of pages10
JournalMolecular Physics
Volume100
Issue number1
DOIs
StatePublished - Jan 2002

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble'. Together they form a unique fingerprint.

Cite this