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    Minerals in water: A computational perspective

    Access Status
    Fulltext not available
    Authors
    Raiteri, Paolo
    Hyde, A.
    Demichelis, Raffaella
    Gale, Julian
    Stack, A.
    Kellermeier, M.
    Gebauer, D.
    Kerisit, S.
    Fenter, P.
    Date
    2013
    Type
    Conference Paper
    
    Metadata
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    Citation
    Raiteri, P. and Hyde, A. and Demichelis, R. and Gale, J. and Stack, A. and Kellermeier, M. and Gebauer, D. et al. 2013. Minerals in water: A computational perspective, 245th National Spring Meeting of the American-Chemical-Society (ACS), in Proceedings of the 245th ACS National Meeting and Exposition, Apr 7-11 2013. New Orelans, Louisiana: ACS.
    Source Title
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
    Source Conference
    245th National Spring Meeting of the American-Chemical-Society (ACS)
    ISSN
    0065-7727
    School
    Department of Chemistry
    URI
    http://hdl.handle.net/20.500.11937/34410
    Collection
    • Curtin Research Publications
    Abstract

    Understanding nucleation and growth of minerals from aqueous solution is an important area both from a fundamental and an industrial point of view and it has always been a challenging area both for experimentalist and theoreticians. In the last decade experimental studies have been increasingly able to provide a more accurate description of mineral water interfaces, yet a full atomistic description is often out of reach. On the other hand computer simulation can play a valuable role in providing an atomistic picture of the interface although a true connection between calculated properties and experimental observables has often been hard to achieve.The constantly increasing power of supercomputers is rapidly closing the gap between size and time scales of simulations and experiments. Furthermore the use of advanced techniques to calculate free energies is making the direct link between experimental and simulated quantities an achievable goal. However, careful calibration and testing of the computational model are of great importance to unsure that the thermodynamic properties of the mineral/water system are correctly reproduced and a reliable picture is obtained from the simulations. Here we illustrate how computer simulation can achieve quantitative agreement with experiments and provide a clear picture of the molecular process in the pre-and post-nucleation stages for systems of mineralogical and of biological importance, such as calcium carbonate, barium sulfate calcium oxalate.

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