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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 78, 1993 - Issue 6
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Preliminary communication

Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation

David A. Kofke Department of Chemical Engineering, State University of New York at Buffalo, Buffalo, NY, 14260-4200, USA
Pages 1331-1336 | Received 24 Aug 1992, Accepted 05 Oct 1992, Published online: 20 Aug 2006
 
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Abstract

A method that combines the best elements of thermodynamic integration and the Gibbs ensemble technique is proposed for the direct evaluation of phase equilibria by molecular simulation. Given the conditions of coexistence at a single state point, simultaneous but independent NPT simulations of each phase are performed in succession along the saturation line. In each simulation, the pressure is adjusted to satisfy chemical potential equality according to the Gibbs-Duhem equation. Each coexistence point is determined by just one simulation, and particle insertions are never performed or attempted. Vapourliquid coexistence for the Lennard-Jones model is evaluated, and extensions are discussed.

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