Rapid Analysis of Polymer Structure and Inverse Design Strategy (RAPSIDY) Method for Exploration of Pentablock Copolymer Melt Phase Behavior

Engineering polymeric materials with specific properties requires the exploration of their large design parameter spaces, which include factors like polymer chemistry, sequence/architecture, and molecular weight, which in turn must be linked to their multiscale structure and target properties. "Inverse design" strategies allow researchers to forgo expensive iterative design processes and efficiently work backwards from desired properties to suitable candidate materials. The material properties of block copolymers (BCPs) depend on their morphology and chain-level ordering, and a suitable inverse design strategy must be able to optimize over both. We showcase RAPSIDY, a method of accelerating the MD simulation of polymer systems with multiscale structure. [doi: 10.1039/d4sm01037j] With RAPSIDY, we apply a guiding potential to initialize polymer chains into target morphologies and then allow the chains to relax after removing this bias. We provide a case study in which the equilibrium morphology and chain conformations of melts of conformationally (a)symmetric penta-BCPs are evaluated with RAPSIDY, traditional MD, and self-consistent field theory. RAPSIDY is an efficient and easy-to-use inverse design strategy for polymeric materials with desired multiscale ordering.