Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study.
Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study.
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水溶液和文石矿物之间的 Mg/Ca 分配：分子动力学研究。
DOI：
10.1002/chem.201200966
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Ruiz-Hernandez SE
中科院分区：
文献类型：
--
作者：
Ruiz-Hernandez SE
基于分子动力学模拟和巨正则统计力学，计算了文石CaCO 3与水溶液平衡时的体相和表面Mg浓度. Mg结合在表面，特别是在（001）阶地，而不是在文石颗粒的本体。然而，在文石颗粒的体积和表面的总镁含量被认为是太小，占在珊瑚中测得的Mg/Ca比。因此，我们认为，大多数镁在珊瑚是高度亚稳的文石晶格，或位于珊瑚骨架的文石相外，我们讨论了这一发现的Mg/Ca古测温的影响。
We have calculated the concentrations of Mg in the bulk and surfaces of aragonite CaCO3in 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.
影响因子：
4.4
作者：
de Leeuw, NH;Parker, SC
通讯作者：
Parker, SC
DOI：
--
发表时间：
2008
期刊：
影响因子：
--
作者：
A. Meibom;J. Cuif;F. Houlbrèque;S. Mostefaoui;Y. Dauphin;K. Meibom;R. Dunbar
通讯作者：
R. Dunbar