Insight into the Solution Self-Assembly of Amphiphilic Asymmetric Brush Copolymers via Computer Simulations

Abstract

Amphiphilic asymmetric brush copolymers (AABCs) possess unique self-assembly behaviors owing to their asymmetric brush architecture and multiple functionalities of multicomponent side chains. However, the synthesis of AABCs presents challenges, which greatly limits the exploration of their self-assembly behaviors. In this work, we employed dissipative particle dynamics (DPD) simulations to investigate the self-assembly behaviors of AABCs in selective solution. By varying the copolymer concentration and structure, we conducted the self-assembly phase diagrams of AABCs, revealing complex morphologies such as channelized micelles with one or more solvophilic channels. Moreover, the number, surface area, and one-dimensional density distribution of the channelized micelles were calculated to demonstrate the internal structure and morphological transformation during the self-assembly process. Our findings indicate that the morphology of the internal solvophilic channels is greatly influenced by the copolymer structure, concentration, and interaction parameters between the different side chains. The simulation results are consistent with available experimental observations, which can offer theoretical insights into the self-assembly of AABCs.