Predicting the Microstructure of Bottlebrush Copolymers

The unique structure of bottlebrush polymers, a typically linear polymer backbone with densely grafted polymer side-chains, allows for the creation of interesting and unique morphologies. By combining structurally dissimilar backbone and grafts, copolymer bottlebrushes serve as candidates for materials with unique combinations of properties. An example includes polymers with a mechanically rigid backbone and conductive grafts, which can be useful as membranes in battery applications. In this talk, we present a field-theoretic model for the structure of bottlebrush copolymers. We systematically explore the transition from the comb to the bottlebrush regime and show how this modulates the phase diagram of the bottlebrush copolymers. Finally, we show how the chain conformations change in the various microphases in the comb and bottlebrush limits. We accomplish this via our recently developed theoretically informed Langevin dynamics (TILD) package for LAMMPS, in which field-based self-consistent forces are calculated in lieu of pair-wise interactions.