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Dynamics of water near oxidized polystyrene films
Eindhoven University of Technology, Netherlands; Dutch Polymer Institute, Netherlands.ORCID iD: 0000-0001-9337-2249
Cherepovets State University, Cherepovets, Russia.
University of Technology, Eindhoven, Netherlands.
2012 (English)In: Macromolecular Theory and Simulations, ISSN 1022-1344, E-ISSN 1521-3919, Vol. 21, no 8, p. 544-552Article in journal (Refereed) Published
Abstract [en]

Atomistic MD simulations of water in the vicinity of oxidized amorphous atactic polystyrene are presented. The changes in the orientational and translational dynamics of water near polymer surfaces with different hydrophilicity are studied. Two main orientational relaxation processes of water molecules are distinguished: a process on a fs timescale, associated with the ballistic motion of water molecules, and a process on a ps timescale, associated with the self-diffusion of water. The fast process is not affected by the presence of the polymeric surface. The second relaxation process differs at the interface from that in the bulk in that the dynamics of water molecules is more heterogeneous in the first. The effect of the representation of polystyrene films on the water dynamics is discussed. MD simulations for the dynamics of water near hydrophilic and hydrophobic polystyrene surfaces are presented. The quantities that characterize the dynamic behavior of water in the first layers near the interface are compared with those in bulk. The influence of the polystyrene model on the dynamic properties of water is studied. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Place, publisher, year, edition, pages
Wiley-Blackwell, 2012. Vol. 21, no 8, p. 544-552
Keywords [en]
Atactic polystyrenes; Ballistic motions; Dynamic behaviors; Dynamic property; Fast process; Hydrophilic and hydrophobic; MD simulation; Orientational relaxation; Polymer surfaces; Polymeric surfaces; Polystyrene films; Self-diffusion of water; simulations; Time-scales; Translational dynamics; Water dynamics; Water molecule, Hydrophilicity; Molecular dynamics; Molecules; Plastic films; Polymers; Polystyrenes; Relaxation processes, Interfaces (materials)
National Category
Mathematics Polymer Technologies
Research subject
Physics
Identifiers
URN: urn:nbn:se:kau:diva-63833DOI: 10.1002/mats.201200025ISI: 000308717700007Scopus ID: 2-s2.0-84866384821OAI: oai:DiVA.org:kau-63833DiVA, id: diva2:1142927
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cited By 1

Available from: 2017-09-20 Created: 2017-09-20 Last updated: 2017-10-10Bibliographically approved

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