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Issue 36, 2011
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An atomistic study of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer: the role of surface properties and charge reversal

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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

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Publication details

The article was received on 01 Jun 2011, accepted on 20 Jul 2011 and first published on 11 Aug 2011


Article type: Paper
DOI: 10.1039/C1CP21777A
Phys. Chem. Chem. Phys., 2011,13, 16336-16342

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    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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