Field-Theoretic Simulations for Block Copolymer Melts Using the Partial Saddle-Point Approximation.

ABSTRACT: Field-theoretic simulations (FTS) provide an efficient technique for investigating fluctuation effects in block copolymer melts with numerous advantages over traditional particle-based simulations. For systems involving two components (i.e., A and B), the field-based Hamiltonian, Hf[W-,W+], depends on a composition field, W-(r), that controls the segregation of the unlike components and a pressure field, W+(r), that enforces incompressibility. This review introduces researchers to a promising variant of FTS, in which W-(r) fluctuates while W+(r) tracks its mean-field value. The method is described in detail for melts of AB diblock copolymer, covering its theoretical foundation through to its numerical implementation. We then illustrate its application for neat AB diblock copolymer melts, as well as ternary blends of AB diblock copolymer with its A- and B-type parent homopolymers. The review concludes by discussing the future outlook. To help researchers adopt the method, open-source code is provided that can be run on either central processing units (CPUs) or graphics processing units (GPUs).

SUBMITTER: Matsen MW 

PROVIDER: S-EPMC8347900 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature