Broadly Accessible Self-Consistent Field Theory for Block Polymer Materials Discovery

Self-consistent field theory (SCFT)
is a powerful tool for the design and interpretation of experiments
on block polymer materials. In this Perspective, we lower the barrier
to entry to the use of SCFT by experimental groups by two means. First,
we present a pedagogical introduction to an improved version of the
open-source Polymer Self-Consistent Field (PSCF) software package
and of the underlying theory. Second, we discuss methods for generating
robust initial guesses for the fields that are computed in SCFT. To
demonstrate our approach, we present two case studies in which a typical
desktop computer has been used to simulate the structure of (i) body-centered
cubic, face-centered cubic, A15, and Frank–Kasper σ sphere-forming
phases of a diblock copolymer melt and (ii) two core–shell
morphologies of ABAC tetrablock terpolymers. A companion Web site
provides all of the relevant software and detailed instructions for
reproducing all results contained herein.