NPT Monte Carlo calculation of isotherms for the Lennard-Jones fluid

Abstract

The isotherms of the Lennard-Jones fluid have been calculated by NPT Monte Carlo computer simulation. Empirical coefficients were determined for a truncated virial equation of state fitted to our data. Spinodal points were located for each temperature. For reduced temperatures less than 0·90, we succeeded in temporarily isolating clusters during the gas-to-liquid transition. Density profiles were calculated for clusters at and above the spinodal pressures. The clusters above the spinodal pressure had liquid-like densities at their centres and were identified as critical condensation clusters. The clusters at the spinode increased in size with temperature and had densities roughly half as dense as the equilibrium liquid at their centres.