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 Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- 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. 1999.
"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 = {},
url = {https://www.osti.gov/biblio/9470},
journal = {American Mineralogist},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 19 00:00:00 EDT 1999},
month = {Mon Jul 19 00:00:00 EDT 1999}
}