THE NVT PLUS TEST PARTICLE METHOD FOR THE DETERMINATION OF THE VAPOR-LIQUID-EQUILIBRIA OF PURE FLUIDS

A new, NVT plus test particle, method is suggested for the determinati on of the vapour-liquid equilibria of pure fluids. It is an adaptation of our extended NpT plus test particle method to the canonical ensemb le. It is based on Taylor expansions of the beta mu and p functions wi th respect to both rho and beta. The algorithm enables the derivation of the equilibrium data in a certain temperature range from a pair of NVT raw simulations. The method was tested at a few points of state on a Lennard-Jones fluid.