Shaping the aggregates of discotic particles with directional pair interactions

Aggregation processes in systems of planar macromolecules and colloids drive a broad range of phenomena in natural systems and soft materials. Depending on the 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 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.