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

Abstract

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.

Authors:
Publication Date:
Research Org.:
New Mexico State University, Las Cruces, NM (US)
Sponsoring Org.:
USDOE Office of Environmental Management (EM) (US)
OSTI Identifier:
827198
Report Number(s):
EMSP-54823-2000
R&D Project: EMSP 54823; TRN: US200425%%467
DOE Contract Number:  
FG07-96ER14697
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 1 Jun 2000
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 54 ENVIRONMENTAL SCIENCES; CATIONS; CLAYS; COMPUTERIZED SIMULATION; ION EXCHANGE; MOLECULAR MODELS; RADIOISOTOPES; SIMULATION; SOILS; SWELLING; THERMODYNAMICS; TRANSPORT

Citation Formats

Smith, David E. Modeling of Cation Binding in Hydrated 2:1 Clay Minerals. United States: N. p., 2000. Web. doi:10.2172/827198.
Smith, David E. Modeling of Cation Binding in Hydrated 2:1 Clay Minerals. United States. doi:10.2172/827198.
Smith, David E. Thu . "Modeling of Cation Binding in Hydrated 2:1 Clay Minerals". United States. doi:10.2172/827198. https://www.osti.gov/servlets/purl/827198.
@article{osti_827198,
title = {Modeling of Cation Binding in Hydrated 2:1 Clay Minerals},
author = {Smith, David E},
abstractNote = {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.},
doi = {10.2172/827198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2000},
month = {6}
}

Technical Report:

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