An atomistic study of a poly(styrene sulfonate)/ poly(diallyldimethylammonium) bilayer: The role of surface properties and charge reversal

Baofu Qiao*, Marcello Sega, Christian Holm

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

In this work, we present the first molecular dynamics simulation on the formation of a polyelectrolyte bilayer resolved in atomistic detail, extending a previous study of the adsorption of poly(styrene sulfonate) [B. Qiao, J. J. Cerdà and C. Holm, Macromolecules, 2011, 44, 1707-1718.] to the formation of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer. Extensive molecular dynamics simulations of the adsorption process on different substrates (hydrophilic/hydrophobic, charged/neutral) were performed. Our results seem to indicate that a high enough surface charge density (0.164 C m-2 here) may be required to achieve a multilayer linear growth in the framework of the electrostatic driven mechanism for PEM growth. We furthermore demonstrate that the use of stiff hydroxyl groups for creating a hydrophilic surface from a hydrophilic one can lead to severe simulation artifacts, and we discuss a simple remedy for this problem.

Original languageEnglish (US)
Pages (from-to)16336-16342
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number36
DOIs
StatePublished - Sep 28 2011

ASJC Scopus subject areas

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

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