Sorption Energy Maps of Clay Mineral Surfaces

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Description

A molecular-level understanding of mineral-water interactions is critical for the evaluation and prediction of the sorption properties of clay minerals that may be used in various chemical and radioactive waste disposal methods. Molecular models of metal sorption incorporate empirical energy force fields, based on molecular orbital calculations and spectroscopic data, that account for Coulombic, van der Waals attractive, and short-range repulsive energies. The summation of the non-bonded energy terms at equally-spaced grid points surrounding a mineral substrate provides a three dimensional potential energy grid. The energy map can be used to determine the optimal sorption sites of metal ions on ... continued below

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31 p.

Creation Information

Cygan, Randall T. & Kirkpatrick, R. James July 19, 1999.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this article can be viewed below.

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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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Description

A molecular-level understanding of mineral-water interactions is critical for the evaluation and prediction of the sorption properties of clay minerals that may be used in various chemical and radioactive waste disposal methods. Molecular models of metal sorption incorporate empirical energy force fields, based on molecular orbital calculations and spectroscopic data, that account for Coulombic, van der Waals attractive, and short-range repulsive energies. The summation of the non-bonded energy terms at equally-spaced grid points surrounding a mineral substrate provides a three dimensional potential energy grid. The energy map can be used to determine the optimal sorption sites of metal ions on the exposed surfaces of the mineral. By using this approach, we have evaluated the crystallographic and compositional control of metal sorption on the surfaces of kaolinite and illite. Estimates of the relative sorption energy and most stable sorption sites are derived based on a rigid ion approximation.

Physical Description

31 p.

Notes

INIS; OSTI as DE00009470

Medium: P; Size: 31 pages

Source

  • Journal Name: American Mineralogist; Other Information: Submitted to American Mineralogist

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  • Report No.: SAND99-1821J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 9470
  • Archival Resource Key: ark:/67531/metadc792015

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Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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Creation Date

  • July 19, 1999

Added to The UNT Digital Library

  • Dec. 19, 2015, 7:14 p.m.

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  • April 12, 2017, 1:12 p.m.

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Cygan, Randall T. & Kirkpatrick, R. James. Sorption Energy Maps of Clay Mineral Surfaces, article, July 19, 1999; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc792015/: accessed June 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.