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    Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation

    234729_234729.pdf (7.878Mb)
    Access Status
    Open access
    Authors
    Raiteri, Paolo
    Demichelis, Raffaella
    Gale, Julian
    Date
    2015
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Raiteri, P. and Demichelis, R. and Gale, J. 2015. Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation. Journal of Physical Chemistry. 119 (43): pp. 24447-24458.
    Source Title
    Journal of Physical Chemistry
    DOI
    10.1021/acs.jpcc.5b07532
    ISSN
    0022-3654
    School
    Department of Chemistry
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/DP0986999
    http://purl.org/au-research/grants/arc/FT130100463
    Remarks

    This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/acs.jpcc.5b07532, see http://pubs.acs.org/page/policy/articlesonrequest/index.html.

    URI
    http://hdl.handle.net/20.500.11937/28929
    Collection
    • Curtin Research Publications
    Abstract

    In recent years atomistic simulations have become increasingly important in providing molecular insight to complement experiments. Even for the seemingly simple case of ion-pair formation a detailed atomistic picture of the structure and relative stability of the contact, solvent-shared and solvent-separated ion pairs can only be readily achieved by computer simulation. Here a new force field parametrization for the alkaline-earth carbonate interactions in water has been developed by fitting against experimental thermodynamic and structural data. We demonstrate that the present force field can accurately reproduce the dynamics and thermodynamics of the ions in solution, which is the key to producing quantitatively accurate data that can be compared against experiment.

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