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    Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study

    152853_152853.pdf (2.662Mb)
    Access Status
    Open access
    Authors
    Sperinck, Shani
    Raiteri, Paolo
    Marks, Nigel
    Wright, Kathleen
    Date
    2011
    Type
    Journal Article
    
    Metadata
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    Citation
    Sperinck, Shani and Raiteri, Paolo and Marks, Nigel and Wright, Kate. 2011. Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study. Journal of Materials Chemistry. 21 (7): pp. 2118-2125.
    Source Title
    Journal of Materials Chemistry
    DOI
    10.1039/c0jm01748e
    ISSN
    09599428
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/10881
    Collection
    • Curtin Research Publications
    Abstract

    The thermally induced transformation of kaolinite to metakaolin is simulated using molecular dynamics through a step-wise dehydroxylation approach. The simulation shows that the removal ofstructural water through dehydroxylation produces a distortion or buckling effect in the 1 : 1 Al-Si layers, which is due to the migration of the aluminium into vacant sites provided by the inter-layerspacing. The structural change is characterized by a loss of crystallinity and a concomitant change in aluminium coordination from octahedral to tetrahedral, with this study confirming the presence of 5-fold aluminium within the metakaolin structure. The degree and probability of Al migration are proportional to the amount of local disorder within the structure, which is governed by the degree oflocal hydroxyl group loss. This results in the formation of aluminium clusters within the layers. This study proposes that instead of a uniform structure, metakaolin exhibits regions of differing aluminium concentrations, which can have major effects in the reaction chemistry at those sites.

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