Cluster algorithm for non-additive hard-core mixtures

TL;DR

This paper introduces a novel cluster algorithm that significantly enhances the simulation of non-additive hard-core mixtures, enabling larger system sizes and detailed phase behavior analysis.

Contribution

The paper presents a new cluster algorithm that allows for efficient simulation and equilibration of large non-additive hard-core mixture systems.

Findings

Simulated systems with two orders of magnitude more particles than previous methods.

Determined critical densities for various non-additivities and the Widom-Rowlinson model.

Critical exponents align with the Ising universality class.

Abstract

In this paper, we present a cluster algorithm for the numerical simulations of non-additive hard-core mixtures. This algorithm allows one to simulate and equilibrate systems with a number of particles two orders of magnitude larger than previous simulations. The phase separation for symmetric binary mixtures is studied for different non-additvities as well as for the Widom-Rowlinson model (B. Widom and J. S. Rowlinson, J. Chem. Phys. 52, 1670 (1970)) in two and three dimensions. The critical densities are determined from finite size scaling. The critical exponents for all the non-additivities are consistent with the Ising universality class.