Nonadditive hard-sphere fluid mixtures: A simple analytical theory

TL;DR

This paper develops a simple analytical approximation for the thermodynamics and structure of nonadditive hard-sphere fluid mixtures, extending the Percus-Yevick solution and validated by Monte Carlo simulations.

Contribution

It introduces a non-perturbative analytical method for nonadditive hard-sphere mixtures, expanding the Percus-Yevick framework.

Findings

Good agreement with Monte Carlo data

Accurate like-like radial distribution functions

Effective for thermodynamics and structure analysis

Abstract

We construct a non-perturbative fully analytical approximation for the thermodynamics and the structure of nonadditive hard-sphere fluid mixtures. The method essentially lies in a heuristic extension of the Percus-Yevick solution for additive hard spheres. Extensive comparison with Monte Carlo simulation data shows a generally good agreement, especially in the case of like-like radial distribution functions.