Shaping the aggregates of discotic particles with directional pair interactions

TL;DR

This paper introduces a flexible model for disk-like particles to understand and predict how their interactions influence aggregate formation and structure, aiding the design of materials with tailored properties.

Contribution

It provides a general coarse-grained interaction framework and simulation results that connect particle interactions to aggregate topology and order.

Findings

Particles can form globular, planar, or stacked clusters

Interaction tuning controls aggregate morphology

Materials exhibit specific physicochemical properties

Abstract

Aggregation processes in systems of planar macromolecules and colloids drive a broad range of phenomena in natural systems and soft materials. Depending on chemical architecture, intermolecular interactions in these systems may favor different relative pair orientations, such as stacking face-face or percolating edge-edge arrangements. In this work, we employ a versatile coarse-grained interaction model for disk-like particles to provide a general framework to rationalize the thermotropic formation of aggregates and predict the topology of the resulting suprastructures. Monte Carlo and Brownian Dynamics simulations show that, with an appropriate tuning of the interactions, discotics spontaneously nucleate into clusters with globular, planar or stacked geometries, leading to materials with specific internal order and associated physicochemical properties.