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    Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better!

    192055_93938_P.Raiteri_-Draft_-_Virtual_Probes_of_mineral-water_Interfaces__The_more_flops__the_better..pdf (482.4Kb)
    Access Status
    Open access
    Authors
    Stack, A.
    Gale, Julian
    Raiteri, Paolo
    Date
    2013
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Stack, Andrew G. and Gale, Julian D. and Raiteri, Paolo. 2013. Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better!. Elements. 9 (3): pp. 211-216.
    Source Title
    GeoScienceWorld
    DOI
    10.2113/gselements.9.3.211
    ISSN
    0003-004X
    URI
    http://hdl.handle.net/20.500.11937/27004
    Collection
    • Curtin Research Publications
    Abstract

    New approaches are allowing computer simulations to be compared quantitatively with experimental results, and they are also raising new questions about reactivity at mineral–water interfaces. Molecular simulations not only help us to understand experimental observations, they can also be used to test hypotheses about the properties of geochemical systems. These new approaches include rigorous calibration of simulation models against thermodynamic properties and atomic structure. They also encompass rare event theory methods that allow simulation of slow, complex mineral surface reactions. Here, we give an overview of how these techniques have been applied to simulate mineral–water interface structure, growth/dissolution mechanisms, and cluster formation.

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