The NVT plus test particle method for the determination of the vapour-liquid equilibria of pure fluids

A new, NVT plus test particle, method is suggested for the determination of the vapour-liquid equilibria of pure fluids. It is an adaptation of our extended NpT plus test particle method to the canonical ensemble. It is based on Taylor expansions of the βμ and p functions with respect to both ϱ and β. The algori hm 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.