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Computational Investigation Into the Adsorption of Pollutants Onto Mineral Surfaces: Arsenate and Dolomite

Published online by Cambridge University Press:  01 February 2011

Kat F. Austen ,
Kate Wright ,
Ben Slater  and
Julian D. Gale
Kat F. Austen
Affiliation:
[email protected], University of Cambridge, Dept. of Earth Sciences, Downing Street, Cambridge, Cambridgeshire, CB2 3EQ, United Kingdom, +441223333432
Kate Wright
Affiliation:
[email protected], Nanochemistry Research Institute, Dept of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, WA, 6845, Australia
Ben Slater
Affiliation:
[email protected], DFRL, The Royal Institution of Great Britain, Albemarle Street, London, London, W1S 4BS, United Kingdom
Julian D. Gale
Affiliation:
[email protected], Nanochemistry Research Institute, Dept of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, WA, 6845, Australia
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Abstract

Computational modeling techniques have been used to investigate the interaction of arsenate with the dolomite (211) surface. The suitability of a variety of techniques has been assessed in the context of their applicability to the problem, in order to determine the least computationally expensive method of modeling the mineral-solution interface. To this end, various methods of solvating arsenate have been investigated, and a reliable solvation energy has been determined for the molecule. The adsorption geometry of the primary arsenate ion at the dolomite surface has been determined under vacuum conditions. Additionally, solvation of the dolomite surface has studied using molecular dynamics, and results show that there is some layering 2Å above the surface, and that dissociation of the water molecules occurs in this layer.

Keywords

adsorptionAssurface chemistry
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 930: Symposium JJ – Materials Science of Water Purification , 2006 , 0930-JJ05-04
Copyright
Copyright © Materials Research Society 2006

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