Self-assembly of hairy disks in two dimensions – insights from molecular simulations

Abstract

We report the results of large scale molecular dynamics simulations conducted for sparsely grafted disks in two-dimensional systems. The main goal of this work is to show how the ligand mobility influences the self-assembly of particles decorated with short chains. We also analyze the impact of the chain length on the structure of dense phases. A crossover between the systems controlled by the core–core or by the segment–segment interactions is discussed. We prove that the ligand mobility determines the structure of the system. The particles with fixed tethers are found to order into different structures, an amorphous phase, hexagonal or honeycomb lattices, and a “spaghetti”-like phase containing single strings of cores, depending on the length of attached chains. The disks with mobile monomers assemble into a hexagonal structure, while the particles with longer mobile chains attached to them form a lamellar phase consisting of double strings of cores.