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    Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water

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    ThompsonWH_2017.pdf (340.2Kb)
    Issue Date
    2017-10-03
    Author
    Piskulich, Zeke A.
    Mesele, Oluwaseun O.
    Thompson, Ward H.
    Publisher
    AIP Publishing
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    General approaches for directly calculating the temperature dependence of dynamical quantities from simulations at a single temperature are presented. The method is demonstrated for self-diffusion and OH reorientation in liquid water. For quantities which possess an activation energy, e.g., the diffusion coefficient and the reorientation time, the results from the direct calculation are in excellent agreement with those obtained from an Arrhenius plot. However, additional information is obtained, including the decomposition of the contributions to the activation energy. These results are discussed along with prospects for additional applications of the direct approach.
    Description
    See also: The Journal of Chemical Physics 145 (13), 134107 (2016). The following article appeared in Piskulich, Z. A., Mesele, O. O., & Thompson, W. H. (2017). Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water. The Journal of Chemical Physics, 147(13), 134103. and may be found at https://aip.scitation.org/doi/10.1063/1.4997723.
    URI
    http://hdl.handle.net/1808/27376
    DOI
    https://doi.org/10.1063/1.4997723
    Collections
    • Chemistry Scholarly Works [616]
    Citation
    Piskulich, Z. A., Mesele, O. O., & Thompson, W. H. (2017). Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water. The Journal of Chemical Physics, 147(13), 134103.

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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