Modeling of Cation Binding in Hydrated 2:1 Clay Minerals

Technical Report · Thu Jun 01 00:00:00 EDT 2000

DOI:https://doi.org/10.2172/827198· OSTI ID:827198

Smith, David E

The primary objective of our research is the development of molecular models of swelling and ion exchange in clay minerals with a view toward understanding the mechanisms of radionuclide transport through clay-rich soils. Specific scientific goals include using molecular computer simulations to calculate the thermodynamics of clay swelling and ion exchange, and to evaluate the dependence of clay properties upon interlayer ion identity and clay composition. The realization of these goals will, in general, improve our understanding of structure-function relationships in clays.

• Research Organization: New Mexico State University, Las Cruces, NM (US)
• Sponsoring Organization: USDOE Office of Environmental Management (EM) (US)
• DOE Contract Number: FG07-96ER14697
• OSTI ID: 827198
• Report Number(s): EMSP-54823-2000; R&D Project: EMSP 54823; TRN: US200425%%467
• Resource Relation: Other Information: PBD: 1 Jun 2000
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
54 ENVIRONMENTAL SCIENCES
CATIONS
CLAYS
COMPUTERIZED SIMULATION
ION EXCHANGE
MOLECULAR MODELS
RADIOISOTOPES
SIMULATION
SOILS
SWELLING
THERMODYNAMICS
TRANSPORT