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

Ruiz-Hernandez, S. E., Grau-Crespo, R., Almora-Barrios, N., Wolthers, M., Ruiz-Salvador, A. R., Fernandez, N. and de Leeuw, N. H. (2012) Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study. Chemistry- A European Journal, 18 (32). pp. 9828-9833. ISSN 1521-3765

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To link to this item DOI: 10.1002/chem.201200966

Abstract/Summary

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
Refereed:Yes
Divisions:No Reading authors. Back catalogue items
Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:34233
Uncontrolled Keywords:geochemistry; molecular dynamics; paleothermometry; statistical mechanics; surface chemistry
Publisher:Wiley

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