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 …
AD Cortés Morales, IG Economou, CJ Peters… - Molecular …, 2013 - Taylor & Francis
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 …
SJ Tan, DD Do, D Nicholson - Molecular Simulation, 2017 - Taylor & Francis
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 …
VT Nguyen, SJ Tan, DD Do, D Nicholson - Molecular Simulation, 2016 - Taylor & Francis
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 …