• Login
    View Item 
    •   SMARTech Home
    • Georgia Tech Theses and Dissertations
    • Georgia Tech Theses and Dissertations
    • View Item
    •   SMARTech Home
    • Georgia Tech Theses and Dissertations
    • Georgia Tech Theses and Dissertations
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Molecular dynamics simulation of barite and celestite ion-pairs

    Thumbnail
    View/Open
    warren_davis_m_201108_mast.pdf (3.622Mb)
    Date
    2011-07-06
    Author
    Warren, Davis Morgan
    Metadata
    Show full item record
    Abstract
    The presence of ion-pairs in electrolyte solutions affects the activity of dissolved species as well as the solubility of minerals. The extent of ion-pairing in a system is predicted by an association constant, K[subscript A], which for sparingly soluble salts are frequently determined experimentally in binary or ternary systems. This introduces complex activity coefficient calculations that often require unavailable parameters. Barite (BaSO₄) and celestite (SrSO₄) are sparingly soluble minerals with interest in the oil and mining industry, yet the values of K[subscript A] for the ion-pairs BaSO₄(aq.) and SrSO₄(aq.) are still uncertain. Molecular dynamics simulations are used to obtain the K[subscript A] values for these two salts through potential of mean force (PMF) calculations. The molecular mechanisms involved in the association reactions are also explored, in particular the role of the association intermediates in the overall reaction as described by the Eigen mechanism. Additionally, the kinetics of water exchange around the free and paired ions is examined and the residence time of a water coordinated to the free and paired cation is calculated.
    URI
    http://hdl.handle.net/1853/41177
    Collections
    • Georgia Tech Theses and Dissertations [23403]
    • School of Earth and Atmospheric Sciences Theses and Dissertations [532]

    Browse

    All of SMARTechCommunities & CollectionsDatesAuthorsTitlesSubjectsTypesThis CollectionDatesAuthorsTitlesSubjectsTypes

    My SMARTech

    Login

    Statistics

    View Usage StatisticsView Google Analytics Statistics
    facebook instagram twitter youtube
    • My Account
    • Contact us
    • Directory
    • Campus Map
    • Support/Give
    • Library Accessibility
      • About SMARTech
      • SMARTech Terms of Use
    Georgia Tech Library266 4th Street NW, Atlanta, GA 30332
    404.894.4500
    • Emergency Information
    • Legal and Privacy Information
    • Human Trafficking Notice
    • Accessibility
    • Accountability
    • Accreditation
    • Employment
    © 2020 Georgia Institute of Technology