Fine discretization of pair interactions and an approximate analytical strategy for predicting equilibrium behavior of complex fluids

TL;DR

This paper proposes a method combining fine discretization of pair interactions with mean-spherical approximation theory to analytically predict the equilibrium properties of complex fluids, validated against molecular simulations.

Contribution

It introduces a novel analytical strategy that uses terracing of interactions with mean-spherical approximation to predict fluid behavior, extending the applicability of theoretical models.

Findings

Accurately predicts radial distribution functions for various interaction types.

Provides good agreement with molecular simulation results.

Offers a simple analytical approach for complex fluid thermodynamics.

Abstract

We study whether fine discretization (i.e., terracing) of continuous pair interactions, when used in combination with first-order mean-spherical approximation theory, can lead to a simple and general analytical strategy for predicting the equilibrium structure and thermodynamics of complex fluids. Specifically, we implement a version of this approach to predict how screened electrostatic repulsions, solute-mediated depletion attractions, or ramp-shaped repulsions modify the radial distribution function and the potential energy of reference hard-sphere fluids, and we compare the predictions to exact results from molecular simulations.