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Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution : a new model for the calcite-water interface
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Raiteri, P., Gale, Julian D., Quigley, David and Rodger, P. Mark (2010) Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution : a new model for the calcite-water interface. Journal of Physical Chemistry C, Vol.114 (No.13). pp. 5997-6010. doi:10.1021/jp910977a ISSN 1932-7447.
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Official URL: http://dx.doi.org/10.1021/jp910977a
Abstract
The performance of existing force-field models for the calcium carbonate - water system has been critically assessed with particular reference to the thermodynamic consequences. It is demonstrated that all currently available parametrizations fail to describe the calcite-aragonite phase transition, and the free energies of solvation for the calcium cation are also considerably in error leading to a poor description of the dissolution enthalpy for calcite. A new force-field, based on rigid carbonate ions, has been developed that corrects these deficiencies and accurately describes the thermodynamics of the aqueous calcium carbonate system within molecular dynamics simulations. Not only does this new model lead to quantitative changes in the properties of the calcite (10 (1) over bar4) surface in contact with water, but also significant qualitative differences. With this more accurate model it is found that calcium ions do not adsorb at the pristine basal plane of calcite, while carbonate ions only weakly bind. Carbonate diffusion across the surface is found to occur only when the anion is solvent separated from the underlying surface, with there being an equal tendency to readsorb or migrate into the bulk liquid.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Computer Science Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Calcium carbonate, Phase transformations (Statistical physics), Molecular dynamics -- Computer simulation, Interfaces (Physical sciences) | ||||
Journal or Publication Title: | Journal of Physical Chemistry C | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 1932-7447 | ||||
Official Date: | 8 April 2010 | ||||
Dates: |
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Volume: | Vol.114 | ||||
Number: | No.13 | ||||
Number of Pages: | 14 | ||||
Page Range: | pp. 5997-6010 | ||||
DOI: | 10.1021/jp910977a | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Funder: | Australian Research Council (ARC), Engineering and Physical Sciences Research Council (EPSRC) | ||||
Grant number: | GR/S80127 (EPSRC), GR/S80103 (EPSRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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