title: 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.
authors.affiliation: Institute for Computational Physics, Universität Stuttgart, Pfaffenwaldring 27, 70569 Stuttgart, Germany. qiaobf@gmail.com
authors.forename: Baofu
authors.initials: B
authors.lastname: Qiao
authors.forename: Marcello
authors.initials: M
authors.lastname: Sega
authors.forename: Christian
authors.initials: C
authors.lastname: Holm