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Open AccessArticle

PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations

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Laboratory of Mathematical Modeling of Physical and Chemical Processes in Multiphase Media, Institute of Natural Sciences and Mathematics, Ural Federal University, 620000 Ekaterinburg, Russia
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Wolfgang Pauli Institute c/o University of Vienna, 1090 Vienna, Austria
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Department of Computer Science, Stanford University, Stanford, CA 94305, USA
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Institut für Computerphysik, Universität Stuttgart, 70569 Stuttgart, Germany
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Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439, USA
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Forschungszentrum Jülich GmbH, Helmholtz Institute Erlangen-Nürnberg for Renewable Energy (IEK-11), Fürther Str. 248, D-90429 Nuremberg, Germany
*
Author to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Molecules 2020, 25(8), 1848; https://doi.org/10.3390/molecules25081848
Received: 5 March 2020 / Revised: 6 April 2020 / Accepted: 14 April 2020 / Published: 17 April 2020
(This article belongs to the Special Issue The Progresses on Polyelectrolytes and Polyelectrolyte Complexes)
We analyze the internal structure and hydration properties of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligoelectrolyte multilayers at early stages of their layer-by-layer growth process. Our study is based on large-scale molecular dynamics simulations with atomistic resolution that we presented recently [Sánchez et al., Soft Matter 2019, 15, 9437], in which we produced the first four deposition cycles of a multilayer obtained by alternate exposure of a flat silica substrate to aqueous electrolyte solutions of such polymers at 0.1M of NaCl. In contrast to any previous work, here we perform a local structural analysis that allows us to determine the dependence of the multilayer properties on the distance to the substrate. We prove that the large accumulation of water and ions next to the substrate observed in previous overall measurements actually decreases the degree of intrinsic charge compensation, but this remains as the main mechanism within the interface region. We show that the range of influence of the substrate reaches approximately 3 nm, whereas the structure of the outer region is rather independent from the position. This detailed characterization is essential for the development of accurate mesoscale models able to reach length and time scales of technological interest. View Full-Text
Keywords: polyelectrolyte multilayers; layer-by-layer deposition; hydration properties; charge compensation; molecular dynamics; atomistic simulations polyelectrolyte multilayers; layer-by-layer deposition; hydration properties; charge compensation; molecular dynamics; atomistic simulations
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MDPI and ACS Style

Sánchez, P.A.; Vögele, M.; Smiatek, J.; Qiao, B.; Sega, M.; Holm, C. PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations. Molecules 2020, 25, 1848.

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