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Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study.

Ruiz-Hernandez, SE; Grau-Crespo, R; Almora-Barrios, N; Wolthers, M; Ruiz-Salvador, AR; Fernandez, N; de Leeuw, NH; (2012) Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study. Chemistry , 18 (32) pp. 9828-9833. 10.1002/chem.201200966.

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Abstract

We have calculated the concentrations of Mg in the bulk and surfaces of aragonite CaCO(3) in equilibrium with aqueous solution, based on molecular dynamics simulations and grand-canonical statistical mechanics. Mg is incorporated in the surfaces, in particular in the (001) terraces, rather than in the bulk of aragonite particles. However, the total Mg content in the bulk and surface of aragonite particles was found to be too small to account for the measured Mg/Ca ratios in corals. We therefore argue that most Mg in corals is either highly metastable in the aragonite lattice, or is located outside the aragonite phase of the coral skeleton, and we discuss the implications of this finding for Mg/Ca paleothermometry.

Type: Article
Title: Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study.
Location: Germany
DOI: 10.1002/chem.201200966
Keywords: Animals, Anthozoa, Calcium, Calcium Carbonate, Crystallization, Magnesium, Minerals, Molecular Dynamics Simulation, Solutions
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/1369517
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