How to model the interaction of charged Janus particles

TL;DR

This paper models the interaction of charged Janus particles with screening effects, using tensor-based mappings, and explores how these interactions influence aggregation and cluster structures through simulations.

Contribution

It introduces a tensor-based mapping approach for charged Janus particle interactions and analyzes the impact of screening length on cluster formation.

Findings

A tensor model with n=2 captures basic interactions but misses subtleties at small screening lengths.

Higher-order tensor expansions are necessary to replicate experimental cluster structures.

Short-range interactions resemble sticky hard sphere clusters, long-range interactions lead to different structures.

Abstract

We analyse the interaction of charged Janus particles including screening effects. The explicit interaction is mapped via a least square method on a variable number $n$ of systematically generated tensors that reflect the angular dependence of the potential. For $n = 2$ we show that the interaction is equivalent to a model previously described by Erdmann, Kr\"oger and Hess (EKH). Interestingly, this mapping is not able to capture the subtleties of the interaction for small screening lengths. Rather, a larger number of tensors has to be used. We find that the characteristics of the Janus type interaction plays an important role for the aggregation behaviour. We obtained cluster structures up to the size of $13$ particles for $n = 2$ and $36$ and screening lengths $\kappa^{-1} = 0.1$ and $1.0$ via Monte Carlo simulations. The influence of the screening length is analysed and the structures are compared to results for an electrostatic-type potential and for multipole-expanded Derjaguin-Landau-Verwey-Overbeek (DLVO) theory. We find that a dipole-like potential (EKH or dipole DLVO approximation) is not able to sufficiently reproduce the anisotropy effects of the potential. Instead, a higher order expansion has to be used to obtain clusters structures that are identical to experimental results for up to $N = 8$ particles. The resulting minimum-energy clusters are compared to those of sticky hard sphere systems. Janus particles with a short-range screened interaction resemble sticky hard sphere clusters for all considered particle numbers, whereas for long-range screening even very small clusters are structurally different.