Issue 36, 2011

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
01 Jun 2011
Accepted
20 Jul 2011
First published
11 Aug 2011

Phys. Chem. Chem. Phys., 2011,13, 16336-16342

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

B. Qiao, M. Sega and C. Holm, Phys. Chem. Chem. Phys., 2011, 13, 16336 DOI: 10.1039/C1CP21777A

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