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

Technical Report · Thu Sep 14 00:00:00 EDT 2000

DOI:https://doi.org/10.2172/781155· OSTI ID:781155

Smith, David E

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.

• Research Organization: New Mexico State Univ., Las Cruces, NM (US)
• Sponsoring Organization: USDOE Office of Environmental Management (EM) (US)
• DOE Contract Number: FG07-96ER14697
• OSTI ID: 781155
• Report Number(s): DOE/ER/14697; Project Number 54823; Project Number 54823; TRN: US0106133
• Resource Relation: Other Information: PBD: 14 Sep 2000
• Country of Publication: United States
• Language: English

Related Subjects

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