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    Understanding the nucleation and growth mechanisms of calcium oxalate in aqueous solution by computer simulation

    Zhao Wen 2017.pdf (111.5Mb)
    Access Status
    Open access
    Authors
    Zhao, Wen
    Date
    2017
    Supervisor
    Prof. Julian Gale
    Type
    Thesis
    Award
    PhD
    
    Metadata
    Show full item record
    Faculty
    Science and Engineering
    School
    Chemistry
    URI
    http://hdl.handle.net/20.500.11937/54058
    Collection
    • Curtin Theses
    Abstract

    This study investigated the nucleation and growth mechanisms of calcium oxalate in aqueous solution through the use of atomistic computer simulation based on both force fields and density functional theory. As a result, this research has shed light on the initial speciation and cluster formation of calcium oxalate in water, as well as on the structures and stability of the solid anhydrous phase.

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