Theoretical and numerical investigations of inverse patchy colloids in the fluid phase

TL;DR

This paper combines theoretical and simulation methods to study the structural and thermodynamic properties of inverse patchy colloids in their fluid phase, advancing understanding of their behavior.

Contribution

It extends integral equation theories to inverse patchy colloids and validates these models against Monte Carlo simulations, providing accurate predictive tools.

Findings

APY and RHNC methods accurately predict pair distribution functions.

APY results align better with Monte Carlo data at lower temperatures.

The extended theoretical framework improves understanding of inverse patchy colloids.

Abstract

We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter sized particles with differently charged surface regions. We extend conventional integral equation schemes to this particular class of systems: our approach is based on the so-called multi-density Ornstein-Zernike equation, supplemented by the associative Percus-Yevick approximation (APY). To validate the accuracy of our framework, we compare the obtained results with data extracted from $NpT$ and $NVT$ Monte Carlo simulations. In addition, other theoretical approaches are used to calculate the properties of the system: the reference hypernetted-chain (RHNC) method and the Barker-Henderson thermodynamic perturbation theory. Both APY and RHNC frameworks provide accurate predictions for the pair distribution functions: APY results are in slightly better agreement with MC data, in particular at lower temperatures where the RHNC solution does not converge.