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

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Abstract
An investigation of the thermodynamic and structural properties of a system of Lennard-Jones particles as it is cooled has been performed using isothermal-isobaric (NPT) molecular dynamics computer simulation techniques. Several methods of cooling the liquid until nucleation occurs are outlined. The production of a hysteresis loop enclosing superheated solid and supercooled liquid is demonstrated for pressures of P* = 0·0, 0·67 and 9·00. The expected melting point is observed to be assignable to the mid-point in temperature of this metastable region. The thermodynamic properties at this temperature (e.g. coexisting liquid and solid densities, latent heat, etc.) are shown to be in good agreement with earlier simulations and with a recent theory. Some studies of the tendency of the system to form a glass are made for different system sizes and quench rates, and the glass transition temperature is determined. The annealing properties of these glasses are observed.