Simulations on Solution Assembly of Amphiphilic Grafting Polymers: from Comb to Bottlebrushes

Amphiphilic polymers in solutions can be assembled into various structures like spheres, cylinders, bicontinuous, and vesicles, which are the core principle of many advanced nanotechnologies such as imaging, scaffolding, drug delivery, etc. Amphiphilic polymers with complex chain structures, such as grafting polymers, in which side chains are attached to a linear backbone, are expected to be feasible tools to create unprecedented structures or precisely control the type and size of structures. Here, we investigate the structures of grafting polymers of various grafting densities, side chain lengths, backbone lengths, and solvent quality using a coarse-grained simulation model, which describes the changes in the backbone flexibility induced by grafted side chains or interaction with solvents. We present our findings on the effects of chain architectures on micelle formations and their bending rigidity.