Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review

@article{citeulike:2488820, abstract = {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.}, author = {Panagiotopoulos, Athanassios Z. }, citeulike-article-id = {2488820}, doi = {http://dx.doi.org/10.1080/08927029208048258}, journal = {Molecular Simulation}, keywords = {gibbs-ensemble, monte-carlo, phase-diagram, phase-transition, review, simulation}, number = {1}, pages = {1--23}, posted-at = {2008-03-08 08:50:07}, priority = {2}, publisher = {Taylor \& Francis}, title = {Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review}, url = {http://dx.doi.org/10.1080/08927029208048258}, volume = {9}, year = {1992} }

TY - JOUR ID - citeulike:2488820 L3 - citeulike-article-id:2488820 TI - Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review JF - Molecular Simulation VL - 9 IS - 1 SP - 1 EP - 23 PB - Taylor & Francis 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. KW - gibbs-ensemble KW - monte-carlo KW - phase-diagram KW - phase-transition KW - review KW - simulation AU - Panagiotopoulos, Athanassios PY - 1992/// UR - http://dx.doi.org/10.1080/08927029208048258 ER -