Single-Chain Structural Design of Polymers with Anisotropic Interactions

The dilute single-chain structures of isotropically interacting and semiflexible polymers are generally well-understood at a coarse-grained resolution. Significantly less well-understood are the equilibrium structures of polymer chains with anisotropic monomer interactions; these types of interactions appear in a variety of polymeric systems of relevance to optoelectronic applications. In this work, we extend a recently developed anisotropic coarse-grained model for conjugated materials to polymeric systems. Using extended ensemble techniques we assess the equilibrium structures and order parameters as a function of synthetically-accessible molecular parameters. With these simulations, we chart out a structural design space for anisotropically interacting polymers and discuss its implications for a series of conjugated polymers.