화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.104, 195-206, 1995
Simulation of Phase-Equilibria for Chain Molecules
Molecular simulations of phase equilibria are often carried out in the Gibbs ensemble. Such simulations comprise two simulation boxes and require a transfer of volume and particles between them. Generally, trial moves are proposed at random from a uniform distribution. In this work, we propose a hybrid configurational bias method where trial moves, including particle transfers, are proposed by resorting to molecular-dynamics techniques. Suitable acceptance/rejection criteria are subsequently applied to ensure appropriate sampling of the relevant statistical-mechanical ensembles. The usefulness of the method is illustrated by presenting results of phase equilibrium simulations for systems of long chain molecules.