Computing the phase diagram of binary mixtures: a patchy particle case study

TL;DR

This paper explores the phase diagrams of binary patchy particle mixtures in 2D and 3D using Monte Carlo simulations and Wertheim theory, focusing on critical points and phase behavior across various conditions.

Contribution

It extends the Successive Umbrella Sampling method to mixtures, enabling detailed analysis of phase behavior at fixed temperatures across densities and compositions.

Findings

Critical points of pure systems computed

Phase behavior changes with temperature lowering

Extended sampling method for mixtures developed

Abstract

We investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We start by computing the critical points of the pure systems and then we investigate how the critical parameters change upon lowering the temperature. We extend the Successive Umbrella Sampling method to mixtures to make it possible to extract information about the phase behaviour of the system at a fixed temperature for the whole range of densities and compositions of interest.