Extending Molecular Theory to Steady-State Diffusing Systems

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Predicting the properties of nonequilibrium systems from molecular simulations is a growing area of interest. One important class of problems involves steady state diffusion. To study these cases, a grand canonical molecular dynamics approach has been developed by Heffelfinger and van Swol [J. Chem. Phys., 101, 5274 (1994)]. With this method, the flux of particles, the chemical potential gradients, and density gradients can all be measured in the simulation. In this paper, we present a complementary approach that couples a nonlocal density functional theory (DFT) with a transport equation describing steady-state flux of the particles. We compare transport-DFT predictions to ... continued below

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10 p.

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FRINK,LAURA J. D.; SALINGER,ANDREW G. & THOMPSON,AIDAN P. October 22, 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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Predicting the properties of nonequilibrium systems from molecular simulations is a growing area of interest. One important class of problems involves steady state diffusion. To study these cases, a grand canonical molecular dynamics approach has been developed by Heffelfinger and van Swol [J. Chem. Phys., 101, 5274 (1994)]. With this method, the flux of particles, the chemical potential gradients, and density gradients can all be measured in the simulation. In this paper, we present a complementary approach that couples a nonlocal density functional theory (DFT) with a transport equation describing steady-state flux of the particles. We compare transport-DFT predictions to GCMD results for a variety of ideal (color diffusion), and nonideal (uphill diffusion and convective transport) systems. In all cases excellent agreement between transport-DFT and GCMD calculations is obtained with diffusion coefficients that are invariant with respect to density and external fields.

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10 p.

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OSTI as DE00014005

Medium: P; Size: 10 pages

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  • Journal Name: Journal of Chemical Physics; Other Information: Submitted to Journal of Chemical Physics

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  • Report No.: SAND99-2735J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 14005
  • Archival Resource Key: ark:/67531/metadc618946

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  • October 22, 1999

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

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  • April 6, 2017, 6:47 p.m.

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FRINK,LAURA J. D.; SALINGER,ANDREW G. & THOMPSON,AIDAN P. Extending Molecular Theory to Steady-State Diffusing Systems, article, October 22, 1999; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc618946/: accessed May 26, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.