Direct simulation of phase equilibria of chain molecules

Abstract

The authors show how to combine a novel Monte Carlo scheme to sample conformations of chain molecules with the Gibbs-ensemble method to simulate fluid-fluid phase coexistence. This approach allows them to compute liquid-vapour equilibria in chain molecules containing 8-15 monomers. As an example, they report the first simulation of the vapour-liquid coexistence curve of an eight-bead Lennard-Jones molecule.