Self-assembly of sequence-regulated amphiphilic copolymers with alternating rod and coil pendants

Abstract

We conducted a computational study on the self-assembly behavior of sequence-controlled amphiphilic copolymers with alternating rod and coil pendants. Complex self-assembled morphologies, such as onion-like vesicles with two layers, can be generated by introducing rod pendants. The amphiphilic alternating copolymers self-assemble into onion-like vesicles through a fusion process of tiny micelles and a bending operation of disk-like micelles with double layers. A stimuli-responsive simulation shows that the cylindrical vesicles can transform into onion-like vesicles by a rod-to-coil conformation transition of rigid pendants. Inspired by this finding, we conducted a drug-loading simulation by adding two reactive drugs at different stages and found that the onion-like vesicles can almost completely isolate two drugs. This work provides theoretical guidance on the self-assembly of amphiphilic alternating copolymers with rod and coil pendants for future experimental design.