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Representation of hydrogen atoms in molecular dynamics simulations: The influence on the computed properties of thin polystyrene films
Eindhoven University of Technology, Netherlands; Dutch Polymer Institute, Netherlands.ORCID iD: 0000-0001-9337-2249
Eindhoven University of Technology, Netherlands.
Cherepovets State University, Russia.
Eindhoven University of Technology, Netherlands.ORCID iD: 0000-0002-7533-3366
2012 (English)In: Macromolecular Theory and Simulations, ISSN 1022-1344, E-ISSN 1521-3919, Vol. 21, no 2, 90-97 p.Article in journal (Refereed) Published
Abstract [en]

The united atoms (UA) and dummy hydrogen atom (DHA) approaches for molecular dynamics simulations of the interface between oxidized atactic polystyrene (aPS) thin films and water are compared. For both oxidized and non-oxidized aPS films the polymer density profile decays steepest when using the UA model. The surface roughness of the aPS film and the ordering of the phenyl rings near the surface decrease upon changing from vacuum to water for the UA, but not for the DHA model. This also supports the fact that the non-oxidized aPS films modeled in DHA representation become less hydrophobic. The water structure close to the interface also suggests that the aPS films modeled using UA are more hydrophobic compared to the aPS films modeled with DHA in the phenyl rings. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Place, publisher, year, edition, pages
Wiley-Blackwell, 2012. Vol. 21, no 2, 90-97 p.
Keyword [en]
Atactic polystyrenes; Hydrogen atoms; Molecular dynamics simulations; Phenyl rings; Polymer densities; Thin polystyrene films; United atoms; Water structure, Amorphous materials; Hydrogen; Hydrophobicity; Molecular dynamics; Polymer films; Polystyrenes; Surface roughness; Thin films, Interfaces (materials)
National Category
Mathematics Polymer Technologies
Research subject
Mathematics
Identifiers
URN: urn:nbn:se:kau:diva-63836DOI: 10.1002/mats.201100056ISI: 000299824600003Scopus ID: 2-s2.0-84856703112OAI: oai:DiVA.org:kau-63836DiVA: diva2:1142923
Available from: 2017-09-20 Created: 2017-09-20 Last updated: 2017-10-10Bibliographically approved

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Muntean, Stela AndreaLyulin, Alexey V.
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CiteExportLink to record
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Citation style
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