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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

    Access Status
    Fulltext not available
    Authors
    Raiteri, Paolo
    Gale, Julian
    Quigley, D
    Rodger, P
    Date
    2010
    Type
    Journal Article
    
    Metadata
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    Citation
    Raiteri, Paolo and Gale, Julian and Quigley, D. and Rodger, P. 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 114: pp. 5997-6010.
    Source Title
    Journal of Physical Chemistry
    DOI
    10.1021/jp910977a
    ISSN
    0022-3654
    Faculty
    Nanochemistry Research Institute (NRI)
    Faculty of Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/33982
    Collection
    • Curtin Research Publications
    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 (101j4) 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.

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