Modeling of Cation Binding in Hydrated 2:1 Clay Minerals

Smith, David E.

New Mexico State University, Las Cruces, NM (United States)

关键词: Swelling;    Computerized Simulation;    37 Inorganic, Organic, Physical And Analytical Chemistry;    Clays;    Molecular Models;   

DOI  :  10.2172/827198
RP-ID  :  EMSP-54823--2000
RP-ID  :  FG07-96ER14697
RP-ID  :  827198

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.