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

Athanassios Z. Panagiotopoulos; Michael R. Stapleton

doi:10.1016/0378-3812(89)80080-9

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

Athanassios Z. Panagiotopoulos, Michael R. Stapleton

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42 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	133-141
Number of pages	9
Journal	Fluid Phase Equilibria
Volume	53
Issue number	C
DOIs	https://doi.org/10.1016/0378-3812(89)80080-9
State	Published - Dec 1989
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Chemical Engineering
General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0378-3812(89)80080-9

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AB - 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.

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

Abstract

All Science Journal Classification (ASJC) codes

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