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    A computational investigation of the properties of a reverse osmosis membrane

    145547_145547.pdf (1.734Mb)
    Access Status
    Open access
    Authors
    Hughes, Zak
    Gale, Julian
    Date
    2010
    Type
    Journal Article
    
    Metadata
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    Citation
    Hughes, Zak E. and Gale, Julian D. 2010. A computational investigation of the properties of a reverse osmosis membrane. Journal of Materials Chemistry. 20 (36): pp. 7788-7799.
    Source Title
    Journal of Materials Chemistry
    DOI
    10.1039/C0JM01545H
    ISSN
    09599428
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/25773
    Collection
    • Curtin Research Publications
    Abstract

    Reverse osmosis (RO) is currently one of the most widely used methods of desalination in the world and rapidly increasing in usage. The membranes used in the RO process play a vital role in determining the effectiveness of the desalination process. In this work, fully atomistic molecular dynamics simulations of one of the most widely employed membranes, namely the FT30 polyamide material, have been carried out in order gain greater understanding of the structure of the system and its interaction with saline solution. The system studied consisted of a solvated membrane layer and a layer of bulk solution, thus allowing the membrane interface to be simulated. The behaviour of water and salt ions in both thebulk solution and membrane has been investigated. It was found that the diffusivities of water and the salt ions were reduced by an order of magnitude within the membrane. Furthermore, umbrella sampling methods have been used in order to determine the free energy surface associated with the salt ions passing through the membrane-solution interface. The present work demonstrates that there is a high degree of variability in the resistance to salt diffusion into the membrane associated with the structure of the water encountered as the ion permeates the membrane. Despite this variability in the free energy gradient, all cases ultimately exhibit a high resistance to ionic diffusion due to charge separation. However, migration of a sodium cation/chloride anion pair fails to substantially lower the barrier to salt diffusion, thus confirming the robust nature of the membrane selectivity for water.

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