Vapour-liquid equilibrium of the square-well fluid of variable range via a hybrid simulation approach

Fernando Del Rio, Edgar Ávalos, Rodolfo Espíndola, Luis F. Rull, George Jackson, Santiago Lago

Research output: Contribution to journalArticlepeer-review

92 Citations (Scopus)

Abstract

The equilibrium between vapour and liquid in a square-well system has been determined by a hybrid simulation approach combining chemical potentials calculated via the Gibbs ensemble Monte Carlo technique with pressures calculated by the standard NVT Monte Carlo method. The phase equilibrium was determined from the thermodynamic conditions of equality of pressure and chemical potential between the two phases. The results of this hybrid approach were tested by independent NPT and μPT calculations and are shown to be of much higher accuracy than those of conventional GEMC simulations. The coexistence curves, vapour pressures and critical points were determined for SW systems of interaction ranges λ = 1.25, 1.5, 1.75 and 2. The new results show a systematic dependence on the range λ, in agreement with results from perturbation theory where previous work had shown more erratic behaviour.

Original languageEnglish
Pages (from-to)2531-2546
Number of pages16
JournalMolecular Physics
Volume100
Issue number15
DOIs
Publication statusPublished - 2002 Aug 10
Externally publishedYes

ASJC Scopus subject areas

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

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