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    Improving Simulations of Aqueous Systems through Experimental Bias

    Ling T 2020.pdf (5.900Mb)
    Access Status
    Open access
    Authors
    Ling, Tiong Tze
    Date
    2020
    Supervisor
    Andrew Rohl
    Julian Gale
    Type
    Thesis
    Award
    PhD
    
    Metadata
    Show full item record
    Faculty
    Science and Engineering
    School
    School of Molecular and Life Sciences
    URI
    http://hdl.handle.net/20.500.11937/81286
    Collection
    • Curtin Theses
    Abstract

    In order to enhance the ab initio molecular dynamics treatment of aqueous systems, the Boltzmann inversion directed simulation method was developed that derives a corrective bias to the system pairwise potential using experimental data. The bias acts as an empirical correction that enables routine-level simulation of density functional theory water to achieve comparable liquid structure to experiment at ambient temperature without significantly increasing computational cost.

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