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

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• 作者：Akash Arora ; Jian Qin ; David C. Morse ; Kris T. Delaney ; Glenn H. Fredrickson ; Frank S. Bates ; Kevin D. Dorfman
• 刊名：Macromolecules
• 出版年：2016
• 出版时间：July 12, 2016
• 年：2016
• 卷：49
• 期：13
• 页码：4675-4690
• 全文大小：701K
• 年卷期：0
• ISSN：1520-5835

文摘

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.