Application of the Optimized Baxter Model to the hard-core attractive Yukawa system

TL;DR

This study validates the Optimized Baxter Model for the hard-core attractive Yukawa system through Monte Carlo simulations, demonstrating its high accuracy in predicting thermodynamic properties across various interaction parameters.

Contribution

The paper provides the first comprehensive validation of the Optimized Baxter Model against simulation data for the Yukawa system, highlighting its improved predictive accuracy over traditional methods.

Findings

Model predicts chemical potentials and pressures within 10% accuracy.

Thermodynamic properties depend on a single stickiness parameter.

Model outperforms the naive second virial coefficient matching method.

Abstract

We perform Monte Carlo simulations on the hard-core attractive Yukawa system to test the Optimized Baxter Model that was introduced in [P.Prinsen and T. Odijk, J. Chem. Phys. 121, p.6525 (2004)] to study a fluid phase of spherical particles interacting through a short-range pair potential. We compare the chemical potentials and pressures from the simulations with analytical predictions from the Optimized Baxter Model. We show that the model is accurate to within 10 percent over a range of volume fractions from 0.1 to 0.4, interaction strengths up to three times the thermal energy and interaction ranges from 6 to 20 % of the particle diameter, and performs even better in most cases. We furthermore establish the consistency of the model by showing that the thermodynamic properties of the Yukawa fluid computed via simulations may be understood on the basis of one similarity variable, the stickiness parameter defined within the Optimized Baxter Model. Finally we show that the Optimized Baxter Model works significantly better than an often used, naive method determining the stickiness parameter by equating the respective second virial coefficients based on the attractive Yukawa and Baxter potentials.