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. Cerda 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.
%0 Journal Article
%1 C1CP21777A
%A Qiao, Baofu
%A Sega, Marcello
%A Holm, Christian
%D 2011
%I The Royal Society of Chemistry
%J Phys. Chem. Chem. Phys.
%K EXC310
%N 36
%P 16336-16342
%R 10.1039/C1CP21777A
%T An atomistic study of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer: the role of surface properties and charge reversal
%U http://dx.doi.org/10.1039/C1CP21777A
%V 13
%X 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. Cerda 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.
@article{C1CP21777A,
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. Cerda 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.},
added-at = {2020-05-29T17:10:22.000+0200},
author = {Qiao, Baofu and Sega, Marcello and Holm, Christian},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/261bb8416f7c2030325507c599330ddb2/simtech},
doi = {10.1039/C1CP21777A},
interhash = {a6c6b65a7409a48fabb63439e64b27d9},
intrahash = {61bb8416f7c2030325507c599330ddb2},
journal = {Phys. Chem. Chem. Phys.},
keywords = {EXC310},
number = 36,
pages = {16336-16342},
publisher = {The Royal Society of Chemistry},
timestamp = {2023-07-31T05:50:05.000+0200},
title = {An atomistic study of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer: the role of surface properties and charge reversal},
url = {http://dx.doi.org/10.1039/C1CP21777A},
volume = 13,
year = 2011
}
