Surface–water interactions in the dolomite problem

Literature Information

Publication Date 2001-06-28
DOI 10.1039/B102928M
Impact Factor 3.676
Authors

Nora H. de Leeuw, Stephen C. Parker


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Abstract

Atomistic computer modelling methods are used to investigate the effect of the strong magnesium–water interaction on the crystal growth of dolomite MgCa(CO3)2. We find that the main dolomite cleavage plane under aqueous conditions is less stable than its counterparts in either pure calcite CaCO3 or magnesite MgCO3. Molecular dynamics simulations of the incorporation of CaCO3 and MgCO3 at calcite growth steps show that, on thermodynamic grounds, magnesium is easily incorporated into a growing calcite crystal, but will then inhibit incorporation of further calcium, which is required for dolomite formation. In addition, segregation of surface magnesium ions into the bulk calcite crystal is energetically unfavourable when the surface is hydrated, but will occur if the water is removed. However, incorporation of magnesium into the bulk crystal of ikaite, a calcium carbonate hexahydrate and precursor of calcite, is energetically feasible and highly site specific, with an optimum uptake of 50% magnesium. Hence, we suggest that hydrous Ca–Mg carbonate phases may be successful as precursors in the laboratory preparation of dolomite.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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