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    Molecular Design of Crosslinked Copolymers

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    Eslick_ku_0099D_10163_DATA_1.pdf (1.941Mb)
    Issue Date
    2009-01-01
    Author
    Eslick, John
    Publisher
    University of Kansas
    Format
    147 pages
    Type
    Dissertation
    Degree Level
    Ph.D.
    Discipline
    Chemical & Petroleum Engineering
    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
    A complete methodology for the computational molecular design (CMD) of crosslinked polymers is developed and implemented. The methodology is applied to the design of novel polymers for restorative dental materials. The computational molecular design of crosslinked polymers using optimization techniques is a new area of research. The first part of this project seeks to develop a novel data structure capable of adequately storing a complete description of the crosslinked polymer structure. Numerical descriptors of polymer structure are then calculated from the data structure. Statistical methods are used to relate the structural descriptors to experimentally measured properties. An important part of this project is to show that useful property prediction models can be developed for crosslinked polymers. Desirable property target values are then set for a specific application. Finally, the structure-property relations are combined with a Tabu search optimization algorithm to design improved polymers. Tabu search allows much flexibility in the problem formulations, so a major goal of this project is to show that Tabu search is a effective method for crosslinked polymer design. To implement the molecular design procedure, a software package is developed. The software allows for easy graphical entry of polymer structures and property data, and contains a Tabu search optimization routine. Since computational molecular design of crosslinked polymers is a relatively new area of research, the software is designed to be easily modified to allow for extensive numerical experimentation. Finally, the computational design methodology is demonstrated for the design of polymers for restorative dental applications. Using the computational molecular design methodology developed in this project, several monomers are found that may offer a significant improvement over a standard HEMA/bisGMA formulation. The results of the case study show that the new data structure for crosslinked polymers is effective for calculation of topological descriptors and roperty models can be developed for crosslinked polymers. Tabu search is also shown to be an effective optimization method.
    URI
    http://hdl.handle.net/1808/4441
    Collections
    • Dissertations [4475]
    • Engineering Dissertations and Theses [1055]

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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
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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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