A computer simulation study of the melting and freezing properties of a system of Lennard-Jones particles

Abstract

An investigation of the thermodynamic and structural properties of a system of LJ particles around the solid-liquid transition has been performed using isobaric-isothermal (NPT) moleclar dynamics computer simulation techniques. A sharp first-order phase transition is observed. However, the solid is shown to superheat considerably giving an apparent melting temperature ∼ 14 per cent too high at zero pressure. Extensive tests of the simulation run, etc., were made to separate simulation artifacts from genuine physical phenomena. We conclude that the observed superheating is a real effect resulting in a metastable state. A comparison of these results with previous computer simulation studies were made. An investigation of apparent diffusion coefficient, the isothermal compressibility, and the constant pressure specific heat was also made.