Effects of Copolymer Architecture on the Structure and Thermodynamics of Self-Assembly in Block Copolymer Solutions: a Coarse-Grained Molecular Dynamics Study

Controlling the self-assembly of block 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 block copolymers in solutions, much less is known for non-linear architectures such as bottle brushes. In this talk, we present our computational work investigating assembly for a range of polymer architectures (from linear to star to bottle brush) with varying amphiphilic copolymer sequences (diblock and triblock) and compositions (symmetric composition and solvophobic-rich). We motivate molecular dynamics simulations as an effective tool to systematically explore this large design space to 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.