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Title: Sorption Energy Maps of Clay Mineral Surfaces

Abstract

A molecular-level understanding of mineral-water interactions is critical for the evaluation and prediction of the sorption properties of clay minerals that may be used in various chemical and radioactive waste disposal methods. Molecular models of metal sorption incorporate empirical energy force fields, based on molecular orbital calculations and spectroscopic data, that account for Coulombic, van der Waals attractive, and short-range repulsive energies. The summation of the non-bonded energy terms at equally-spaced grid points surrounding a mineral substrate provides a three dimensional potential energy grid. The energy map can be used to determine the optimal sorption sites of metal ions on the exposed surfaces of the mineral. By using this approach, we have evaluated the crystallographic and compositional control of metal sorption on the surfaces of kaolinite and illite. Estimates of the relative sorption energy and most stable sorption sites are derived based on a rigid ion approximation.

Authors:
;
Publication Date:
Research Org.:
Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
9470
Report Number(s):
SAND99-1821J
TRN: US0103133
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article
Journal Name:
American Mineralogist
Additional Journal Information:
Other Information: Submitted to American Mineralogist; PBD: 19 Jul 1999
Country of Publication:
United States
Language:
English
Subject:
12 MANAGEMENT OF RADIOACTIVE WASTES, AND NON-RADIOACTIVE WASTES FROM NUCLEAR FACILITIES; CLAYS; ILLITE; KAOLINITE; MOLECULAR MODELS; POTENTIAL ENERGY; RADIOACTIVE WASTE DISPOSAL; SORPTION; ROCK-FLUID INTERACTIONS; RADIONUCLIDE MIGRATION

Citation Formats

Cygan, Randall T., and Kirkpatrick, R. James. Sorption Energy Maps of Clay Mineral Surfaces. United States: N. p., 1999. Web.
Cygan, Randall T., & Kirkpatrick, R. James. Sorption Energy Maps of Clay Mineral Surfaces. United States.
Cygan, Randall T., and Kirkpatrick, R. James. Mon . "Sorption Energy Maps of Clay Mineral Surfaces". United States. https://www.osti.gov/servlets/purl/9470.
@article{osti_9470,
title = {Sorption Energy Maps of Clay Mineral Surfaces},
author = {Cygan, Randall T. and Kirkpatrick, R. James},
abstractNote = {A molecular-level understanding of mineral-water interactions is critical for the evaluation and prediction of the sorption properties of clay minerals that may be used in various chemical and radioactive waste disposal methods. Molecular models of metal sorption incorporate empirical energy force fields, based on molecular orbital calculations and spectroscopic data, that account for Coulombic, van der Waals attractive, and short-range repulsive energies. The summation of the non-bonded energy terms at equally-spaced grid points surrounding a mineral substrate provides a three dimensional potential energy grid. The energy map can be used to determine the optimal sorption sites of metal ions on the exposed surfaces of the mineral. By using this approach, we have evaluated the crystallographic and compositional control of metal sorption on the surfaces of kaolinite and illite. Estimates of the relative sorption energy and most stable sorption sites are derived based on a rigid ion approximation.},
doi = {},
journal = {American Mineralogist},
number = ,
volume = ,
place = {United States},
year = {1999},
month = {7}
}