(581f) Self-Assembly of Bottlebrush and Star-like Copolymer Architectures in Solution: A Coarse-Grained Molecular Simulation Study

Controlling the self-assembly of amphiphilic copolymers in solution allows us to engineer nanostructured materials for a variety of applications such as drug-delivery, environmental cleanup, rheological modifiers, etc. While extensive past work, experimental and computational, have been focused on self-assembly of linear copolymers in solutions, much less is known for non-linear architectures such as bottlebrushes. In this talk, I will present our computational work investigating assembly for a range of polymer architectures (from linear to star-like to bottlebrush) with varying amphiphilic copolymer sequences (diblock and triblock) and compositions (symmetric composition and solvophobic-rich). Molecular dynamics simulation and PRISM theory are useful tools to systematically explore this large design space and elucidate how changing polymer architecture affects the clustering behavior (aggregation number, micelle size and morphology) as well as assembly thermodynamics (unimer to micelle transition) as a function of solvophobicity.