RT Journal Article
T1 Shaping the aggregates of discotic particles with directional pair interactions
A1 Martínez-Haya, Bruno
A1 Morillo, Neftalí
A1 Cuetos, Alejandro
K1 Discotic particles
K1 Aggregates
AB 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.
PB AIP Publishing
YR 2025
FD 2025-12-08
LK https://hdl.handle.net/10433/25168
UL https://hdl.handle.net/10433/25168
LA en
NO J. Chem. Phys. 163, 224901 (2025)
NO CNATS
NO Departamento de Sistemas Físicos, Químicos y NAturales
DS RIO
RD Apr 24, 2026