We present results from a computational study investigating the use of Gibbs ensemble and
grand-canonical transition-matrix Monte Carlo (GC-TMMC) methods to determine the liquid …

In recent years, powerful and accurate methods, based on a Wang–Landau sampling, have
been developed to determine phase equilibria. However, while these methods have been …

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 …

We discuss the optimisation as well as the convergence of a recently developed molecular
simulation method using a Wang–Landau sampling scheme, combined with multiple time …

We have developed a new method, called the reaction Gibbs ensemble Monte Carlo
(RGEMC) method, for the computer simulation of the phase equilibria for multicomponent …

The Gibbs ensemble Monte Carlo (GEMC) method is a versatile approach for the prediction
of fluid phase equilibria from particle-based simulations. For a one-component system, a …

We present a new kinetic Monte Carlo scheme, as an alternative to the Gibbs ensemble
Monte Carlo (GEMC) method, to determine vapour–liquid equilibria using a canonical …

Abstract Canonical kinetic Monte Carlo (C-kMC) simulations have been carried out to
assess their feasibility and potential for calculating the vapour–liquid equilibria of various …

As molecular modeling and simulation techniques become increasingly important sources of
thermophysical property and phase equilibrium data, the ability to assess the robustness of …

Abstract The molecular exchange Monte Carlo (MEMC) method is extended to Gibbs
ensemble Monte Carlo (GEMC). The utility of the MEMC method is demonstrated through …