Bridge function and cavity correlation function for the Lennard-Jones fluid from simulation

Abstract

In this paper we present the results of a Monte Carlo simulation study of the cavity correlation function y(r) for the Lennard-Jones (LJ) fluid over a range of liquidlike densities and temperatures from the triple point to supercritical conditions. We also calculate the direct correlation function c(r) from simulations of the total correlation function h(r) and the Ornstein–Zernike relationship. The bridge function B(r) is calculated by difference. We show that these new results are useful in testing integral equation theories by comparing them with Rosenfeld and Blum’s prescription for the bridge function.