System disruptions
We are currently experiencing disruptions on the search portals due to high traffic. We are working to resolve the issue, you may temporarily encounter an error message.
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • apa.csl
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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
Note

cited By 1

Available from: 2017-09-20 Created: 2017-09-20 Last updated: 2019-05-27Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Muntean, Stela Andrea

Search in DiVA

By author/editor
Muntean, Stela Andrea
In the same journal
Macromolecular Theory and Simulations
MathematicsPolymer Technologies

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 192 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • apa.csl
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf