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    Dynamics of Nanoconfined Acetonitrile

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    Norton_ku_0099M_11536_DATA_1.pdf (3.382Mb)
    Issue Date
    2011-04-27
    Author
    Norton, Cassandra
    Publisher
    University of Kansas
    Format
    85 pages
    Type
    Thesis
    Degree Level
    M.S.
    Discipline
    Chemistry
    Rights
    This item is protected by copyright and unless otherwise specified the copyright of this thesis/dissertation is held by the author.
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    Abstract
    The results of dynamics simulations of confined acetonitrile are presented. Confinement is achieved by filling previously formed silica pores having hydroxyl-terminated head groups with liquid acetonitrile. These pores are of the same nominal radius--1.2 nm--and have approximately the same surface coverage of hydroxyl groups, forming a hydrophilic surface. The three-site acetonitrile molecule with parameters previously tested was used for classical molecular dynamics simulations. The main components of interest in the simulations are the diffusion coefficients and reorientational correlation times, two dynamical constants of a given system, and the causes of the magnitudes and variability of each is explored. The acetonitrile molecules are first tested in the bulk system and are shown to yield reasonable results and then are confined in order to extract more information regarding dynamical changes when confinement occurs. Drastic changes are seen when the solvent is confined. The mean squared displacement is used to find the diffusion coefficient both for the whole system and for molecules separated according to where they sit relative to the pore wall or the z-axis. Both of these analyses were performed for calculating the reorientation time by using the reorientational autocorrelation function and then fitting those curves to multi-exponential and stretched exponential functions.
    URI
    http://hdl.handle.net/1808/7873
    Collections
    • Chemistry Dissertations and Theses [336]
    • Theses [3828]

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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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