Properties of Polyvinyl Alcohol Oligomers: A Molecular Dynamics Study

Authors

  • Eddie Rossinsky,

    Corresponding author
    1. Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany
    • Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany
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  • Konstantin B. Tarmyshov,

    1. Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany
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  • Michael C. Böhm,

    1. Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany
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  • Florian Müller-Plathe

    1. Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany
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Abstract

MD studies of liquid isopropyl alcohol and melts of short poly(vinyl alcohol) (PVA) oligomers are described. The specific volume was found to depend inversely on the number N of repeat units. If the chain length is enhanced, the viscosity of the PVA melt increases and the peaks in the radial distribution function become sharper. Additional peaks that appear in melts of PVA chains are of pure intramolecular origin. The calculated radius of gyration was found to depend on the number of formula units via equation image. The orientation correlation functions showed that all molecular vectors of PVA melts with chain lengths N = 1, 2, 3 relax completely within a few nanoseconds. The relaxation times for the O[BOND]H bond vector as obtained via the Kohlrausch-Williams-Watts expression showed an exponential dependence on the number of repeat units.

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