A finite element approach to self-consistent field theory calculations of multiblock polymers

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• 作者：David M. Ackerman^a ; Kris Delaney^b ; Glenn H. Fredrickson^b ; Baskar Ganapathysubramanian^a ; ^{baskarg@iastate.edu}
• 关键词：Finite elements ; Polymer theory ; Self-consistent field theory ; High performance computing
• 刊名：Journal of Computational Physics
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：331
• 期：Complete
• 页码：280-296
• 全文大小：1507 K
• 卷排序：331

文摘

Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of equations is based on using a spectral approach. While widely successful, this approach has limitations especially in the context of current technologically relevant applications. These limitations include non-trivial approaches for modeling complex geometries, difficulties in extending to non-periodic domains, as well as non-trivial extensions for spatial adaptivity. As a viable alternative to spectral schemes, we develop a finite element formulation of the SCFT paradigm for calculating equilibrium polymer morphologies. We discuss the formulation and address implementation challenges that ensure accuracy and efficiency. We explore higher order chain contour steppers that are efficiently implemented with Richardson Extrapolation. This approach is highly scalable and suitable for systems with arbitrary shapes. We show spatial and temporal convergence and illustrate scaling on up to 2048 cores. Finally, we illustrate confinement effects for selected complex geometries. This has implications for materials design for nanoscale applications where dimensions are such that equilibrium morphologies dramatically differ from the bulk phases.