Two and Three-Dimensional Nonlocal DFT for Inhomogeneous Fluids I: Algorithms and Parallelization

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Fluids adsorbed near surfaces, macromolecules, and in porous materials are inhomogeneous, inhibiting spatially varying density distributions. This inhomogeneity in the fluid plays an important role in controlling a wide variety of complex physical phenomena including wetting, self-assembly, corrosion, and molecular recognition. One of the key methods for studying the properties of inhomogeneous fluids in simple geometries has been density functional theory (DFT). However, there has been a conspicuous lack of calculations in complex 2D and 3D geometries. The computational difficulty arises from the need to perform nested integrals that are due to nonlocal terms in the free energy functional These ... continued below

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11 p.

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Frink, Laura J. Douglas & Salinger, Andrew August 9, 1999.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Fluids adsorbed near surfaces, macromolecules, and in porous materials are inhomogeneous, inhibiting spatially varying density distributions. This inhomogeneity in the fluid plays an important role in controlling a wide variety of complex physical phenomena including wetting, self-assembly, corrosion, and molecular recognition. One of the key methods for studying the properties of inhomogeneous fluids in simple geometries has been density functional theory (DFT). However, there has been a conspicuous lack of calculations in complex 2D and 3D geometries. The computational difficulty arises from the need to perform nested integrals that are due to nonlocal terms in the free energy functional These integral equations are expensive both in evaluation time and in memory requirements; however, the expense can be mitigated by intelligent algorithms and the use of parallel computers. This paper details our efforts to develop efficient numerical algorithms so that no local DFT calculations in complex geometries that require two or three dimensions can be performed. The success of this implementation will enable the study of solvation effects at heterogeneous surfaces, in zeolites, in solvated (bio)polymers, and in colloidal suspensions.

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11 p.

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OSTI as DE00009711

Medium: P; Size: 11 pages

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  • Journal Name: Journal Computational Physics; Other Information: Submitted to Journal Computational Physics

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  • Report No.: SAND99-2075J
  • Grant Number: AC04-94AL85000
  • DOI: 10.1007/s003590050385 | External Link
  • Office of Scientific & Technical Information Report Number: 9711
  • Archival Resource Key: ark:/67531/metadc793624

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  • August 9, 1999

Added to The UNT Digital Library

  • Dec. 19, 2015, 7:14 p.m.

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  • April 6, 2017, 7:47 p.m.

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Frink, Laura J. Douglas & Salinger, Andrew. Two and Three-Dimensional Nonlocal DFT for Inhomogeneous Fluids I: Algorithms and Parallelization, article, August 9, 1999; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc793624/: accessed November 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.