How to Simulate Patchy Particles

TL;DR

This paper reviews Monte Carlo simulation techniques for patchy particles, emphasizing methods to efficiently model their self-assembly behavior at low temperatures and long timescales.

Contribution

It provides a comprehensive overview of simulation tools and introduces an educational Monte Carlo code for patchy particle models.

Findings

Survey of popular simulation techniques for patchy particles

Development of an educational Monte Carlo code implementing key methods

Enhanced understanding of self-assembly in patchy particle systems

Abstract

Patchy particles is the name given to a large class of systems of mesoscopic particles characterized by a repulsive core and a discrete number of short-range and highly directional interaction sites. Numerical simulations have contributed significantly to our understanding of the behaviour of patchy particles, but, although simple in principle, advanced simulation techniques are often required to sample the low temperatures and long time scales associated with their self-assembly behaviour. In this work we review the most popular simulation techniques that have been used to study patchy particles, with a special focus on Monte Carlo methods. We cover many of the tools required to simulate patchy systems, from interaction potentials to biased moves, cluster moves, and free energy methods. The review is complemented by an educationally-oriented Monte Carlo computer code that implements all the techniques described in the text to simulate a well-known tetrahedral patchy particle model.