Theoretically informed coarse grain simulations of block copolymer melts: method and applications

Abstract

A newly developed formalism is described, in which models that have been traditionally addressed using field-theoretic methods are solved by resorting to Monte Carlo simulations in arbitrary ensembles. In the context of block copolymer melts, the formalism starts from a standard, field-based Hamiltonian, but describes the polymeric chains explicitly, as collections of beads connected by springs, and incorporates the effects of fluctuations. The general applicability of the method is illustrated by discussing several examples from the recent literature, including the effect of fluctuations on the order–disorder transition of diblock copolymers, the morphology of linear triblock copolymers, the directed assembly of copolymer on nanopatterned substrates, and the hierarchical assembly of nanoparticle-copolymer mixtures.