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    The Structure of CaSO4 Nanorods: The Precursor of Gypsum

    77287.pdf (4.454Mb)
    Access Status
    Open access
    Authors
    Stawski, T.M.
    Van Driessche, A.E.S.
    Besselink, R.
    Byrne, Emily
    Raiteri, Paolo
    Gale, Julian
    Benning, L.G.
    Date
    2019
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Stawski, T.M. and Van Driessche, A.E.S. and Besselink, R. and Byrne, E.H. and Raiteri, P. and Gale, J.D. and Benning, L.G. 2019. The Structure of CaSO4 Nanorods: The Precursor of Gypsum. Journal of Physical Chemistry C. 123 (37): pp. 23151-23158.
    Source Title
    Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.9b04268
    ISSN
    1932-7447
    Faculty
    Faculty of Science and Engineering
    School
    School of Molecular and Life Sciences (MLS)
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/FT130100463
    http://purl.org/au-research/grants/arc/FL180100087
    Remarks

    This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society, after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/acs.jpcc.9b04268

    URI
    http://hdl.handle.net/20.500.11937/77065
    Collection
    • Curtin Research Publications
    Abstract

    © 2019 American Chemical Society. Understanding the gypsum (CaSO4·2H2O) formation pathway from aqueous solution has been the subject of intensive research in the past years. This interest stems from the fact that gypsum appears to fall into a broader category of crystalline materials whose formation does not follow classical nucleation and growth theories. The pathways involve transitory precursor cluster species, yet the actual structural properties of such clusters are not very well understood. Here, we show how in situ high-energy X-ray diffraction experiments and molecular dynamics (MD) simulations can be combined to derive the structure of small CaSO4 clusters, which are precursors of crystalline gypsum. We fitted several plausible structures to the derived pair distribution functions and explored their dynamic properties using unbiased MD simulations based on both rigid ion and polarizable force fields. Determination of the structure and (meta)stability of the primary species is important from both a fundamental and applied perspective; for example, this will allow for an improved design of additives for greater control of the nucleation pathway.

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