Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation

    260559.pdf (4.079Mb)
    Access Status
    Open access
    Authors
    Demichelis, R.
    Garcia, N.
    Raiteri, Paolo
    Innocenti Malini, R.
    Freeman, C.
    Harding, J.
    Gale, Julian
    Date
    2017
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Demichelis, R. and Garcia, N. and Raiteri, P. and Innocenti Malini, R. and Freeman, C. and Harding, J. and Gale, J. 2017. Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation. Journal of Physical Chemistry B. 122 (4): pp. 1471–1483.
    Source Title
    Journal of Physical Chemistry B
    DOI
    10.1021/acs.jpcb.7b10697
    ISSN
    1520-5207
    School
    School of Molecular and Life Sciences (MLS)
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/FT130100463
    http://purl.org/au-research/grants/arc/DP160100677
    Remarks

    This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcb.7b10697, see http://pubs.acs.org/page/policy/articlesonrequest/index.html.

    URI
    http://hdl.handle.net/20.500.11937/62548
    Collection
    • Curtin Research Publications
    Abstract

    A new force field has been derived for the aqueous calcium phosphate system that aims to reproduce the key thermodynamic properties of the system, including free energies of hydration of the ions and the solubility of the solid mineral phases. Interactions of three phosphate anions (PO 3-, HPO 2- and H PO -) with water were calibrated through comparison with the results 4424 obtained from ab initio molecular dynamics using both GGA and hybrid density functional theory with dispersion corrections. In the solid state, the force field has been evaluated by benchmarking against experiment and other existing models and is shown to reproduce the structural and mechanical properties well, despite the primary focus being on thermodynamics. To validate the force field, the thermodynamics of ion pairing for calcium phosphate species in water has been computed and shown to be in excellent agreement with experimental data.

    Related items

    Showing items related by title, author, creator and subject.

    • Interfacial precipitation of phosphate on hematite and goethite
      Wang, L.; Putnis, Christine; Hövelmann, J.; Putnis, Andrew (2018)
      © 2018 by the author. Licensee MDPI, Basel, Switzerland. Adsorption and subsequent precipitation of dissolved phosphates on iron oxides, such as hematite and goethite, is of considerable importance in predicting the ...
    • Water structure, dynamics and ion adsorption at the aqueous {010} brushite surface
      Garcia, N.; Raiteri, Paolo; Vlieg, E.; Gale, Julian (2018)
      Understanding the growth processes of calcium phosphate minerals in aqueous environments has implications for both health and geology. Brushite, in particular, is a component of certain kidney stones and is used as a bone ...
    • Kinetics of calcium phosphate nucleation and growth on calcite: Implications for predicting the fate of dissolved phosphate species in alkaline soils
      Wang, L.; Ruiz-Agudo, E.; Putnis, Christine; Menneken, M.; Putnis, Andrew (2012)
      Unraveling the kinetics of calcium orthophosphate (Ca-P) precipitation and dissolution is important for our understanding of the transformation and mobility of dissolved phosphate species in soils. Here we use an in situ ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.