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    Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers

    81018.pdf (1.478Mb)
    Access Status
    Open access
    Authors
    Jones, Franca
    Rohl, Andrew
    Date
    2020
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Jones, F. and Rohl, A.L. 2020. Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers. Australian Journal of Chemistry. 73 (8): pp. 724-733.
    Source Title
    Australian Journal of Chemistry
    DOI
    10.1071/CH19388
    ISSN
    0004-9425
    Faculty
    Faculty of Science and Engineering
    School
    School of Molecular and Life Sciences (MLS)
    School of Electrical Engineering, Computing and Mathematical Sciences (EECMS)
    Remarks

    © 2020 CSIRO. Published in Australian Journal of Chemistry

    URI
    http://hdl.handle.net/20.500.11937/80956
    Collection
    • Curtin Research Publications
    Abstract

    Empirical molecular modelling was used to investigate the impact of organic additives on crystal morphology and inhibition. The replacement energy was found to correlate reasonably well with the degree of inhibition as determined from conductivity data. The replacement energy was also able to predict the barium sulfate face on which additive adsorption was most likely. While the ability of the organic functional groups to sit in the vacant sulfate lattice positions (the so-called 'lattice matching' criteria) appears intuitively sensible, it was found that this is not a sufficient criterion to predict real behaviour. A better criterion is the overall replacement energy as it takes into consideration the number of Ba-Oorganic interactions and whether the adsorption process overall is energetically favourable (by including the hydration energy of the ions). Thus, the replacement energy can successfully predict the effect of organic molecules on the crystal growth modification of barium sulfate.

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