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Mg/Ca Partitioning Between Aqueous Solution and Aragonite Mineral: A Molecular Dynamics Study
Author(s) -
RuizHernandez Sergio E.,
GrauCrespo Ricardo,
AlmoraBarrios Neyvis,
Wolthers Mariëtte,
RuizSalvador A. Rabdel,
Fernandez Nestor,
de Leeuw Nora H.
Publication year - 2012
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201200966
Subject(s) - aragonite , metastability , molecular dynamics , mineral , aqueous solution , coral , chemistry , mineralogy , chemical physics , inorganic chemistry , materials science , analytical chemistry (journal) , calcite , geology , environmental chemistry , computational chemistry , oceanography , organic chemistry
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.