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

Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331, Grau-Crespo, Ricardo, Almora-Barrios, Neyvis, Wolthers, Mariëtte, Ruiz-Salvador, A. Rabdel, Fernandez, Nestor and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2012. Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study. Chemistry - a European Journal 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 CaCO3 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.

Item Type:	Article
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Wiley-Blackwell
ISSN:	0947-6539
Last Modified:	01 Nov 2022 09:36
URI:	https://orca.cardiff.ac.uk/id/eprint/88550

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