Dissipative Particle Dynamic Simulation on Self-Assembly of Symmetric CBABC Pentablock Terpolymers in Solution

Abstract

Pentablock terpolymers are potential candidates for the self-assembly of multicompartment nanostructures. In this work, Dissipative Particle Dynamic simulation is employed to investigate how the equilibrium aggregate structures of C3B3A6B3C3 pentablock terpolymers are affected by polymer–solvent interactions in a solution. Multicompartment structures, such as layered micelles, onion-like micelles, onion-like vesicles, unilamellar vesicles, and vesicle-in-vesicle structures, are observed. Vesicles are obtained when the two end C-blocks or the central A-block are hydrophilic. The solvent encapsulation ability and vesicle membrane permeability are assessed. The unilamellar vesicle shows higher encapsulation efficiency and lower membrane permeability compared with the onion-like vesicles. Additionally, the two vesicles show different responses to shear. While the cargo release rate of the onion-like vesicle is not affected by shear, shear results in a slowdown of the release rate for the unilamellar vesicle. The membrane thickness of the unilamellar vesicle can be adjusted using the length of the central A-blocks. Vesicles with thicker membranes hold cargo more effectively.