Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations

Georgios C. Boulougouris, Loukas D. Peristeras, Ioannis Economou, Doros N. Theodorou

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

One of the most challenging areas to which molecular simulation has contributed significantly over the last decades is without a doubt the accurate and efficient prediction of fluid phase equilibria. In this work we combine two of the most powerful methods that have greatly enhanced our ability to simulate accurately fluid phase equilibria: (a) the "Gibbs ensemble" method (A.Z. Panagiotopoulos, Molecular Physics 61 (1987) 813-826) and (b) the multiple histogram method (A.M. Ferrenberg, R.H. Swendsen, Physical Review Letters 61 (1988) 2635-2638). The result of such combination is a simple and very accurate method of predicting fluid phase equilibrium close to and away from the critical point.

Original languageEnglish
Pages (from-to)503-509
Number of pages7
JournalJournal of Supercritical Fluids
Volume55
Issue number2
DOIs
Publication statusPublished - Dec 2010
Externally publishedYes

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histograms
Phase equilibria
Fluids
fluids
Molecular physics
molecular physics
simulation
critical point
predictions
Monte Carlo simulation

Keywords

  • CO
  • Gibbs ensemble
  • Mote Carlo
  • Phase equilibria
  • Statistical mechanics multiple histogram

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations. / Boulougouris, Georgios C.; Peristeras, Loukas D.; Economou, Ioannis; Theodorou, Doros N.

In: Journal of Supercritical Fluids, Vol. 55, No. 2, 12.2010, p. 503-509.

Research output: Contribution to journalArticle

Boulougouris, Georgios C. ; Peristeras, Loukas D. ; Economou, Ioannis ; Theodorou, Doros N. / Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations. In: Journal of Supercritical Fluids. 2010 ; Vol. 55, No. 2. pp. 503-509.
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