Monte Carlo estimation of communal entropy

Abstract

The Helmholtz free energy difference between unconstrained and ``single occupancy'' classical fluids may be calculated in a Monte Carlo experiment at a single density by using special sampling techniques to measure the fraction of unconstrained configurations that show single occupancy. Results obtained by this method for the hard sphere fluid are in agreement with values obtained by Hoover and Ree by the numerical integration of machine generated pressure‐density data. The relative merits of these two methods for locating the melting transitions of model systems are discussed.