Molecular dynamics modeling of ion adsorption to the basal surfaces of kaolinite

IF Vasconcelos, BA Bunker… - The Journal of Physical …, 2007 - ACS Publications
The Journal of Physical Chemistry C, 2007ACS Publications
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 …
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. Relatively strong outer-sphere cadmium and lead complexes are present on the siloxane surface at ditrigonal cavities.
ACS Publications
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