Gibbs-ensemble molecular dynamics: Liquid-gas equilibrium in a Lennard-Jones system

Abstract

We present an algorithm for the simulation of phase equilibria by using the Gibbs-ensemble method in combination with the molecular dynamics approach. It is shown that in the thermodynamic limit the so obtained Gibbs-ensemble averages are equivalent to the averages in the generalized (\ensuremath{\mu},P,T) ensemble. As a first test, we apply our Gibbs-ensemble molecular dynamics algorithm to a Lennard-Jones system with a cut and shifted potential.