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dc.contributor.authorDe La Pierre, Marco
dc.contributor.authorRaiteri, Paolo
dc.contributor.authorGale, Julian
dc.identifier.citationDe La Pierre, M. and Raiteri, P. and Gale, J. 2016. Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface. Crystal Growth & Design. 16 (10): pp. 5907-5914.

The behavior of liquid water around obtuse and acute steps parallel to <4̅41> on the {101̅4} cleavage surface of calcite has been investigated by means of classical molecular dynamics simulations performed with a force-field fitted against thermodynamic properties. Water density maps, radial distribution functions, and water average residence times have been investigated. The structure and dynamics of the first two ordered hydration layers, which have been previously observed for the basal surface of calcite, are found to be disrupted by the presence of the steps over a range of five molecular rows either side of the step edge. Calcium sites along the step top edge can coordinate up to three water molecules, as compared with just the single water that can be adsorbed per calcium ion on the flat surface. Water residence times at calcium sites in the vicinity of the step span greater than 2 orders of magnitude, from tenths to several tens of ns, as compared to 2 and 0.2 ns for the flat surface and a calcium ion in aqueous solution, respectively. The occurrence of waters with long residence times at the step corners points toward the possible role of step dehydration as a rate-limiting factor in calcite crystal growth. Indeed, the different distributions of slow and fast waters along the obtuse and acute steps appear to correlate with the different rates of growth observed for the two types of steps.

dc.publisherAmerican Chemical Society
dc.titleStructure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface
dc.typeJournal Article
dcterms.source.titleCrystal Growth & Design

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth & Design copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see, see

curtin.departmentNanochemistry Research Institute
curtin.accessStatusOpen access

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