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    Empirical molecular modelling of crystal growth modifiers

    19409_19409.pdf (1.023Mb)
    Access Status
    Open access
    Authors
    Jones, Franca
    Rohl, Andrew
    Date
    2005
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Jones, Franca and Rohl, Andrew. 2005. Empirical molecular modelling of crystal growth modifiers. Molecular Simulation 31 (6-7): 393-398.
    Source Title
    Molecular Simulation
    DOI
    10.1080/08927020412331333739
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    This is an electronic version of an article published in Molecular Simulation, which is available online at http://www.tandfonline.com/

    URI
    http://hdl.handle.net/20.500.11937/26209
    Collection
    • Curtin Research Publications
    Abstract

    Molecular modelling has been successfully used to interpret the effect of two molecules on the crystal growth of barium sulfate. The replacement energy was found to correlate with the degree of inhibition as determined from conductivity experiments. It was also able to predict the preferred barium sulfate face for additive adsorption. For EDTP (ethylenediaminetetramethylenephosphonic acid), the energetically favoured adsorption configurations were those where the phosphonate groups occupied vacant sulfate lattice sites, whilst for EDTA (ethylenediaminetetraacetic acid) it was generally not possible for all the carboxylate groups to lie within the surface and so surface barium cation to additive oxygen interactions became important. Whether in the surface or above it, the number of Ba-O modifier interactions were important in making adsorption of the modifier energetically favourable.

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