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Simulations of monosaccharide on calcite surfaces

¹ NanoScience Center, University of Copenhagen, Universitetsparken 5, DK-2100, Copenhagen, Denmark
² Department of Engineering Materials, University of Copenhagen, Sir Robert Hadfield Building, Mappin Street, Sheffield S1 3JD, UK

^* E-mail: mjyang{at}nano.ku.dk

ABSTRACT

Organic molecules control calcite growth by adsorbing preferentially onto 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 energy indicate 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 may be able to selectively cover some surfaces, inhibit crystal growth on these surfaces, and as a result shape the calcite crystals as seen in biominerals, e.g. coccoliths.