skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
Publication Date:
Research Org.:
New Mexico State Univ., Las Cruces, NM (US)
Sponsoring Org.:
USDOE Office of Environmental Management (EM) (US)
OSTI Identifier:
781155
Report Number(s):
DOE/ER/14697; Project Number 54823
Project Number 54823; TRN: US0106133
DOE Contract Number:  
FG07-96ER14697
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 14 Sep 2000
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; 54 ENVIRONMENTAL SCIENCES; CLAYS; ION EXCHANGE; SILICATES; COMPUTERIZED SIMULATION; SOILS; SURFACE AREA; SWELLING; THERMODYNAMICS; WATER VAPOR; HYDRATES; RADIONUCLIDE MIGRATION; REMEDIAL ACTION; CONTAINMENT SYSTEMS; HYDRATED 2:1 CLAY MINERALS; COMPUTER SIMULATION METHODS; MOLECULAR CHARACTERIZATION; THEORETICAL MODELING; SOIL REMEDIATION; RADIONUCLIDE CONTAINMENT

Citation Formats

Smith, David E. Modeling of Cation Binding in Hydrated 2:1 Clay Minerals - Final Report. United States: N. p., 2000. Web. doi:10.2172/781155.
Smith, David E. Modeling of Cation Binding in Hydrated 2:1 Clay Minerals - Final Report. United States. doi:10.2172/781155.
Smith, David E. Thu . "Modeling of Cation Binding in Hydrated 2:1 Clay Minerals - Final Report". United States. doi:10.2172/781155. https://www.osti.gov/servlets/purl/781155.
@article{osti_781155,
title = {Modeling of Cation Binding in Hydrated 2:1 Clay Minerals - Final Report},
author = {Smith, David E.},
abstractNote = {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.},
doi = {10.2172/781155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2000},
month = {9}
}