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

Akash Arora, Jian Qin, David C. Morse, Kris T. Delaney, Glenn H. Fredrickson, Frank S. Bates, Kevin D. Dorfman

Research output: Contribution to journalArticle

62 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)4675-4690
Number of pages16
JournalMacromolecules
Volume49
Issue number13
DOIs
StatePublished - Jul 12 2016

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