TY - JOUR
T1 - Direct determination of fluid phase equilibria by simulation in the gibbs ensemble
T2 - A review
AU - Panagiotopoulos, Athanassios Z.
N1 - Funding Information:
It is a pleasure to thank K. Binder, A. de Kuijper, J. de Pablo, D. Frenkel, J.M. Prausnitz, L.F. Rull and R. Smit for providing preprints of papers prior to publication. Helpful discussions and valuable comments about the manuscript by K. Gubbins, J. Prausnitz, B. Smit, C. Tsonopoulos and Z. Tan are also acknowledged. Financial support for this work was provided by the U.S. Department of Energy and the National Science Foundation.
PY - 1992/1/1
Y1 - 1992/1/1
N2 - This paper provides an extensive review of the literature on the Gibbs ensemble Monte Carlo method for direct determination of phase coexistence in fluids. The Gibbs ensemble technique is based on performing a simulation in two distinct regions in a way that ensures that the conditions of phase coexistence are satisfied in a statistical sense. Contrary to most other available techniques for this purpose, such as thermodynamic integration, grand canonical Monte Carlo or Widom test particle insertions, the Gibbs ensemble technique involves only a single simulation per coexistence point. A significant body of literature now exists on the method, its theoretical foundations, and proposed modifications for efficient determination of equilibria involving dense fluids and complex intermolecular potentials. Some practical aspects of Gibbs ensemble simulation are also discussed in this review. Applications of the technique to date range from studies of simple model potentials (for example Lennard-Jones, square-well or Yukawa fluids) to calculations of equilibria in mixtures with components described by realistic potentials. We conclude by discussing the limitations of the technique and potential future applications.
AB - This paper provides an extensive review of the literature on the Gibbs ensemble Monte Carlo method for direct determination of phase coexistence in fluids. The Gibbs ensemble technique is based on performing a simulation in two distinct regions in a way that ensures that the conditions of phase coexistence are satisfied in a statistical sense. Contrary to most other available techniques for this purpose, such as thermodynamic integration, grand canonical Monte Carlo or Widom test particle insertions, the Gibbs ensemble technique involves only a single simulation per coexistence point. A significant body of literature now exists on the method, its theoretical foundations, and proposed modifications for efficient determination of equilibria involving dense fluids and complex intermolecular potentials. Some practical aspects of Gibbs ensemble simulation are also discussed in this review. Applications of the technique to date range from studies of simple model potentials (for example Lennard-Jones, square-well or Yukawa fluids) to calculations of equilibria in mixtures with components described by realistic potentials. We conclude by discussing the limitations of the technique and potential future applications.
KW - Gibbs ensemble
KW - Monte Carlo
KW - Simulation
KW - fluid phase equilibria
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U2 - 10.1080/08927029208048258
DO - 10.1080/08927029208048258
M3 - Article
AN - SCOPUS:84927489296
SN - 0892-7022
VL - 9
SP - 1
EP - 23
JO - Molecular Simulation
JF - Molecular Simulation
IS - 1
ER -