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

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2017-02-15
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Ackerman, David
Delaney, Kris
Fredrickson, Glenn
Ganapathysubramanian, Baskar
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Mechanical Engineering
The Department of Mechanical Engineering at Iowa State University is where innovation thrives and the impossible is made possible. This is where your passion for problem-solving and hands-on learning can make a real difference in our world. Whether you’re helping improve the environment, creating safer automobiles, or advancing medical technologies, and athletic performance, the Department of Mechanical Engineering gives you the tools and talent to blaze your own trail to an amazing career.
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Electrical and Computer Engineering

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The Department of Electrical Engineering was formed in 1909 from the division of the Department of Physics and Electrical Engineering. In 1985 its name changed to Department of Electrical Engineering and Computer Engineering. In 1995 it became the Department of Electrical and Computer Engineering.

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1909-present

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  • Department of Electrical Engineering (1909-1985)
  • Department of Electrical Engineering and Computer Engineering (1985-1995)

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Mechanical EngineeringElectrical and Computer Engineering
Abstract

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.

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This is a manuscript of an article is published as Ackerman, David M., Kris Delaney, Glenn H. Fredrickson, and Baskar Ganapathysubramanian. "A finite element approach to self-consistent field theory calculations of multiblock polymers." Journal of Computational Physics 331 (2017): 280-296. DOI:10.1016/j.jcp.2016.11.020. Posted with permission.

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Sun Jan 01 00:00:00 UTC 2017
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