Interfacial and co-existence properties of the Lennard-Jones system at the triple point

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Abstract
A molecular dynamics simulation of the three phases of the Lennard-Jones system in co-existence is reported. The triple-point properties are compared with bulk-phase Monte-Carlo results, with experimental data on argon, and with the results of a preliminary simulation of this system. Thermodynamic properties of the crystal-liquid and liquid-vapour interfaces are reported and difficulties in calculating interfacial excess properties are discussed. The crystal-liquid and liquid-vapour interfacial tensions are in accord with previous predictions. It is suggested that the direct simulation of co-existing phases is a potentially practical route to the phase diagram if the thermodynamic equations of state of the individual phases are known.