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Title: Molecular Dynamics Modeling of Ion Adsorption to the Basal Surfaces of Kaolinite

Abstract

In this paper, molecular dynamics simulation is used to study the mechanisms involved in the adsorption of various ions to the basal surfaces of kaolinite. Analysis of simulation data indicates that cations and anions adsorb preferably on the siloxane and gibbsite surfaces of kaolinite, respectively. Strong inner-sphere adsorption of chlorine at aluminum vacancies on the gibbsite surface and the occurrence of chlorine-driven inner-sphere adsorption of cesium and sodium on the gibbsite surface for high ionic strengths are observed. Cesium ions form strong inner-sphere complexes at ditrigonal cavities on the siloxane surface. Outer-sphere cesium is highly mobile and only weak adsorption may occur. A small amount of sodium adsorbs on the siloxane surface as inner-sphere complexes at less clearly defined sites. Like cesium, sodium only forms very weak outer-sphere complexes on this surface. Inner-sphere complexes of cadmium and lead do not occur on either surface. Finally, relatively strong outer-sphere cadmium and lead complexes are present on the siloxane surface at ditrigonal cavities.

Authors:
 [1];  [1];  [2]
  1. Univ. of Notre Dame, IN (United States). Dept. of Physics
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Geochemistry Dept.
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Univ. of Notre Dame, IN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1426982
Report Number(s):
SAND2007-0734J
Journal ID: ISSN 1932-7447; 524414
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 111; Journal Issue: 18; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Vasconcelos, Igor F., Bunker, Bruce A., and Cygan, Randall T. Molecular Dynamics Modeling of Ion Adsorption to the Basal Surfaces of Kaolinite. United States: N. p., 2007. Web. doi:10.1021/jp065687+.
Vasconcelos, Igor F., Bunker, Bruce A., & Cygan, Randall T. Molecular Dynamics Modeling of Ion Adsorption to the Basal Surfaces of Kaolinite. United States. doi:10.1021/jp065687+.
Vasconcelos, Igor F., Bunker, Bruce A., and Cygan, Randall T. Sat . "Molecular Dynamics Modeling of Ion Adsorption to the Basal Surfaces of Kaolinite". United States. doi:10.1021/jp065687+. https://www.osti.gov/servlets/purl/1426982.
@article{osti_1426982,
title = {Molecular Dynamics Modeling of Ion Adsorption to the Basal Surfaces of Kaolinite},
author = {Vasconcelos, Igor F. and Bunker, Bruce A. and Cygan, Randall T.},
abstractNote = {In this paper, molecular dynamics simulation is used to study the mechanisms involved in the adsorption of various ions to the basal surfaces of kaolinite. Analysis of simulation data indicates that cations and anions adsorb preferably on the siloxane and gibbsite surfaces of kaolinite, respectively. Strong inner-sphere adsorption of chlorine at aluminum vacancies on the gibbsite surface and the occurrence of chlorine-driven inner-sphere adsorption of cesium and sodium on the gibbsite surface for high ionic strengths are observed. Cesium ions form strong inner-sphere complexes at ditrigonal cavities on the siloxane surface. Outer-sphere cesium is highly mobile and only weak adsorption may occur. A small amount of sodium adsorbs on the siloxane surface as inner-sphere complexes at less clearly defined sites. Like cesium, sodium only forms very weak outer-sphere complexes on this surface. Inner-sphere complexes of cadmium and lead do not occur on either surface. Finally, relatively strong outer-sphere cadmium and lead complexes are present on the siloxane surface at ditrigonal cavities.},
doi = {10.1021/jp065687+},
journal = {Journal of Physical Chemistry. C},
number = 18,
volume = 111,
place = {United States},
year = {Sat Apr 14 00:00:00 EDT 2007},
month = {Sat Apr 14 00:00:00 EDT 2007}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 57 works
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