Micellization of linear A-b-(B-alt-C)n multiblock terpolymers in A-selective solvents

We used three-dimensional self-consistent field theory to investigate the micellization behavior of A-b-(B-alt-C)n multiblock terpolymers in the presence of a solvent that is selective to the terminal A-block. In particular, we focused on the effects of the incompatibility parameter between B and C, χBC, and the composition of the solvophilic A-block, fA, on the formation of micelles from ABC triblock and A(BC)3 multiblock terpolymers, respectively. We observed a general trend that a segmented packing of B- and C-layers along the axial direction of the micelles is favored than the coaxial packing with the increasing of χBC or decreasing of fA. The separation of B and C blocks within a micelle leads to the formation of a variety of multicompartment micelle morphologies, such as core–shell–corona spherical micelles, hamburgers, and bump-surface micelles, in the ABC triblock copolymers. In the A(BC)3 multiblock terpolymers, we discovered more fascinating micelles by implementing the SCFT simulation than by the DPD simulation. Besides the BC-segmented worm-like micelles, which have been found in the DPD simulation work, concentric multilayer spheres and vesicles can be formed by the solvent-induced effect when the solvophilic A-block is a majority component. The SCFT method provides an efficient way to screen promising molecular architectures for the ability to self-assemble into technologically promising hierarchical structures.