Theory and simulation of the triplet structure factor and triplet direct correlation functions in binary mixtures

Abstract

In this work we present structure factors and triplet direct correlation functions extracted from extensive Monte Carlo simulations for a binary mixture of hard spheres. The results are compared with the predictions of two integral equation theories, namely, a recently proposed extension to mixtures of Attard’s inhomogeneous integral equation approach, and Barrat, Hansen, and Pastore’s factorization ansatz. In general, both theories yield acceptable estimates for the triplet structure functions, though, by construction, the inhomogeneous integral equation theory is more suited to furnish triplet distribution function results, whereas the factorization ansatz provides a more handy approach to triplet direct correlation functions.