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    Computational Insight into Calcium-Sulfate Ion Pair Formation

    Access Status
    Fulltext not available
    Authors
    Byrne, E.
    Raiteri, Paolo
    Gale, Julian
    Date
    2017
    Type
    Journal Article
    
    Metadata
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    Citation
    Byrne, E. and Raiteri, P. and Gale, J. 2017. Computational Insight into Calcium-Sulfate Ion Pair Formation. Journal of Physical Chemistry C. 121 (46): pp. 25956-25966.
    Source Title
    Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.7b09820
    ISSN
    1932-7447
    School
    School of Molecular and Life Sciences (MLS)
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/DP160100677
    http://purl.org/au-research/grants/arc/FT130100463
    URI
    http://hdl.handle.net/20.500.11937/61786
    Collection
    • Curtin Research Publications
    Abstract

    © 2017 American Chemical Society. The thermodynamics of ion pair formation between Ca 2+ and SO 4 2- has been studied using a rigid ion force field, the polarizable AMOEBA force field, and ab initio molecular dynamics simulation. The results obtained from the three methods are remarkably similar and consistent with the available experimental data and show that the ion association is driven by an increase in entropy, which can be related to the release of water molecules as previously found for Ca 2+ and CO 3 2- . Two new rigid ion force fields targeting different solvation free energies for sulfate have been developed. The comparison between static and dynamic properties of the solvated anion, as well as the pairing free energy with Ca 2+ , suggest that the model with the strongest solvation is more realistic, which may help to resolve the inconsistency in the current literature.

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