The gibbs method for molecular-based computer simulations of phase equilibria

Athanassios Z. Panagiotopoulos, Michael R. Stapleton

Research output: Contribution to journalArticlepeer-review

42 Scopus citations


A recently proposed method, Monte Carlo simulation in the Gibbs ensemble, is the first molecular-based technique specifically developed for phase equilibrium calculations. This paper presents a review of the current applications of the methodology to systems of chemical engineering interest. Such applications include vapor-liquid and liquid-liquid equilibria for model mixtures of non-polar and polar components, high pressure phase equilibria, adsorption and capillary condensation of fluids in pores and equilibria in the presence of semipermeable membranes. The current limitations of the method are discussed, along with prospects for the future.

Original languageEnglish (US)
Pages (from-to)133-141
Number of pages9
JournalFluid Phase Equilibria
Issue numberC
StatePublished - Dec 1989
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemical Engineering
  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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