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

Smith, David E.

New Mexico State Univ., Las Cruces, NM (United States)

关键词: Water Vapor;    Remedial Action;    Soil Remediation;    54 Environmental Sciences;    Hydrated 2:1 Clay Minerals;   

DOI  :  10.2172/781155
RP-ID  :  DOE/ER/14697
RP-ID  :  FG07-96ER14697
RP-ID  :  781155

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.