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Simulations of monosaccharide on calcite surfaces

Published online by Cambridge University Press:  05 July 2018

M. Yang ,
J. Harding  and
S. L. S. Stipp
M. Yang*
Affiliation:
NanoScience Center, University of Copenhagen, Universitetsparken 5, DK-2100, Copenhagen, Denmark
J. Harding
Affiliation:
Department of Engineering Materials, University of Copenhagen, Sir Robert Hadfield Building, Mappin Street, Sheffield S1 3JD, UK
S. L. S. Stipp
Affiliation:
NanoScience Center, University of Copenhagen, Universitetsparken 5, DK-2100, Copenhagen, Denmark
*
*E-mail: [email protected]
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Abstract

Organic molecules control calcite growth byadsorbing preferentiallyonto particular surfaces of the crystal. Adsorption of a monosaccharide (-galactose) on various calcite surfaces has been simulated with molecular dynamics. The calculations of Z-density, mean square displacement (MSD) and adsorption energyindicate that the adsorption of monosaccharide on the acute-stepped calcite (31.8) surface is more favourable than that on the obtuse-stepped (31.16) surface, which suggests that monosaccharides maybe able to selectivelycover some surfaces, inhibit crystal growth on these surfaces, and as a result shape the calcite crystals as seen in biominerals, e.g. coccoliths.

Type
Research Article
Information
Mineralogical Magazine , Volume 72 , Issue 1 , February 2008 , pp. 295 - 299
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2008

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