EQUATION OF STATE AND CHEMICAL-POTENTIAL OF TERNARY MIXTURES OF HARD-SPHERES AND HETERONUCLEAR DIATOMICS

The thermodynamic properties of ternary fluid mixtures of two hard sph eres and a heteronuclear dumbbell have been studied for a range of den sities, concentrations, and two different dumbbell elongations. Standa rd Monte Carlo simulations in an NPT ensemble have been performed to o btain very accurate data on the equation of state, and an extended NVT ensemble has been used to obtain the chemical potential up to very hi gh densities by means of a modified particle insertion method. The sim ulation results are compared with those obtained from the approximate Boublik-Nezbeda and bonded-hard-sphere analytic equations of state. It is shown that both equations are essentially identical and systematic ally underestimate the compressibility factor, whereas the chemical po tential results agree in most cases with the simulation data within ex perimental error.