Molecular-dynamics simulation of a soft-disc system

Abstract

The equation of state for a two-dimensional system of soft discs interacting via an inverse-twelfth-power pair potential, as determined by molecular-dynamics computer simulation, is presented for both disordered (fluid) and ordered (crystal) phases. The results are compared with the predictions of a simple perturbation approach (after Henderson) and an empirical expression derived from Hoover et al. Pair distribution functions and effective self-diffusion constants are calculated for the fluid phase and estimates are made of the first-derivative thermodynamic properties and the position of the phase transition.