Abstract
Core-shell particle formation via co-assembly of AB diblock copolymers and nanoparticles in 3D soft confinement was studied using a simulated annealing method. Several sequences of soft confinement-induced core-shell particles were predicted as functions of the volume fraction of the nanoparticle to core-shell particles, the incompatibility between blocks, the volume fractions of A-blocks, the chain length of AB diblocks, the eccentricity of the nanoparticle, and the initial concentration of copolymers. Simulation results demonstrate that those factors are able to tune the morphology of the core-shell particles precisely. Calculated data indicate that the copolymer chain was located between a hard confinement wall composed of the nanoparticle and a soft confinement wall composed of solvents, and the arrangement direction of the copolymer chains was in a competitive equilibrium between the two. We anticipate that this work will be helpful and instructive for the preparation of polymer shells with different structures and shapes, as well as the study of self-assembly morphology of copolymers in a complex confinement systems.