Combinatorial Screening of Complex Block Copolymer Assembly with Self-Consistent Field Theory

Abstract

We describe a numerical implementation of self-consistent mean field theory for block copolymers that requires no assumption of the mesophase symmetry. The method is amenable to massively parallel screening of self-assembly in complex block copolymer systems, characterized by high-dimensional parameter spaces. We illustrate the method by screening for novel mesophases in linear $\mathrm{ABCA}$ tetrablock copolymers; several previously unreported mesophases have been identified. Extension to multicomponent systems, such as blends of block copolymers and homopolymers, is straightforward.