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

• DOI: 10.1021/acs.macromol.6b00107
• Publication Date: 2016-06-07T19:15:35Z
• Authors: Akash Arora; Jian Qin; David C. Morse; Kris T. Delaney; Glenn H. Fredrickson; Frank S. Bates; Kevin D. Dorfman
• Keywords: Field theory (psychology); Self consistent

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