Dynamics of water near oxidized polystyrene films

S.A. Muntean, R.A. Gerasimov, A.V. Lyulin

Research output: Contribution to journalArticleAcademicpeer-review

1 Citation (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)544-552
Number of pages9
JournalMacromolecular Theory and Simulations
Volume21
Issue number8
DOIs
Publication statusPublished - 2012

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