Modeling of Cation Binding in Hydrated 2:1 Clay Minerals - Final Report

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Hydrated 2:1 clay minerals are high surface area, layered silicates that play a unique role in determining the fate of radionuclides in the environment. This project consisted of developing and implementing computer simulation methods for molecular characterization of the swelling and ion exchange properties of Hydrated 2:1 clay minerals, and the subsequent analysis and theoretical modeling with a view toward improving contaminant transport modeling as well as soil remediation and radionuclide containment strategies. Project results included the (a) development of simulation methods to treat clays under environmentally relevant conditions of variable water vapor pressure; (b) calculation of clay swelling thermodynamics ... continued below

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Smith, David E. September 14, 2000.

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Description

Hydrated 2:1 clay minerals are high surface area, layered silicates that play a unique role in determining the fate of radionuclides in the environment. This project consisted of developing and implementing computer simulation methods for molecular characterization of the swelling and ion exchange properties of Hydrated 2:1 clay minerals, and the subsequent analysis and theoretical modeling with a view toward improving contaminant transport modeling as well as soil remediation and radionuclide containment strategies. Project results included the (a) development of simulation methods to treat clays under environmentally relevant conditions of variable water vapor pressure; (b) calculation of clay swelling thermodynamics as a function of interlayer ion size and charge (calculated quantities include immersion energies, free energies, and entropies of swelling); and (c) calculation of ion exchange free energies, including contributions from changing interlayer water contents and layer spacing.

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INIS; OSTI as DE00781155

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  • Other Information: PBD: 14 Sep 2000

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  • Report No.: DOE/ER/14697
  • Report No.: Project Number 54823
  • Grant Number: FG07-96ER14697
  • DOI: 10.2172/781155 | External Link
  • Office of Scientific & Technical Information Report Number: 781155
  • Archival Resource Key: ark:/67531/metadc717865

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Creation Date

  • September 14, 2000

Added to The UNT Digital Library

  • Sept. 29, 2015, 5:31 a.m.

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  • April 21, 2016, 2:30 p.m.

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Smith, David E. Modeling of Cation Binding in Hydrated 2:1 Clay Minerals - Final Report, report, September 14, 2000; United States. (digital.library.unt.edu/ark:/67531/metadc717865/: accessed August 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.