Properties of water in the interfacial region of a polyelectrolyte bilayer adsorbed onto a substrate studied by computer simulations

Bao Fu Qiao, Marcello Sega, Christian Holm*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

We study the static and dynamic properties of water near a poly(styrene sulfonate)/poly(diallyldimethylammonium) (PSS/PDADMA) bilayer adsorbed onto a substrate by atomistic molecular dynamics simulations. Qualitative changes in the dynamics of water in the proximity of the adsorbed bilayer are observed - such as in the lateral diffusion, residence time and hydrogen-bonding lifetime - as compared with water in the presence of the bare substrate. Static properties of water are similarly influenced, and a high polarization of water molecules is found to be present surprisingly far from the adsorbed bilayer.

Original languageEnglish (US)
Pages (from-to)11425-11432
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number32
DOIs
StatePublished - Aug 28 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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