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

DE2001781155

Publication Date	2000
Personal Author	Smith, D. E.
Page Count	23
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.
Keywords	Soils Radionuclide migration Clays Ion exchange Silicates Computerized simulation Surface area Swelling Thermodynamics Water vapor Hydrates Remedial action Containment systems
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	New Mexico State Univ., Las Cruces.; Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	200125
Contract Number	FG07-96ER14697

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

Modeling of Cation Binding in Hydrated 2:1 Clay Minerals. Final Report.
DE2001781155

Publication Date	2000
Personal Author	Smith, D. E.
Page Count	23
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.
Keywords	Soils Radionuclide migration Clays Ion exchange Silicates Computerized simulation Surface area Swelling Thermodynamics Water vapor Hydrates Remedial action Containment systems
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	New Mexico State Univ., Las Cruces.; Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	200125
Contract Number	FG07-96ER14697