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Abstract
For the first time, the combination of experimental preparation and results of fully atomistic simulations of an oligoelectrolyte multilayer (OEM) made of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) (PDADMAC/PSS) is presented. The layer-by-layer growth was carried out by dipping silica substrates in oligoelectrolyte solutions and was modeled by means of atomistic molecular dynamics simulations with a protocol that mimics the experimental procedure up to the assembly of four layers. Measurements of OEM thickness, surface roughness and amount of adsorbed oligoelectrolyte chains obtained from both approaches are compared. A good agreement between simulated and experimental results was found, with some deviations due to intrinsic limitations of both methods. However, the combination of information extracted from simulations to support the analysis of experimental data can overcome such restrictions and improve the interpretation of experimental results. On the other hand, processes dominated by slower kinetics, such as the destabilization of adsorbed layers upon equilibration with the surrounding environment, are out of reach for the simulation modeling approach, but they can be investigated by monitoring in situ the oligoelectrolyte adsorption during the assembly process. This demonstrates how the synergistic use of simulation and experiments improves the knowledge of OEM properties down to the molecular scale.
Notes
1 Caution: piranha solution is highly corrosive, it should be handle with care and not be stored in closed containers.
2 BwGRiD (http://www.bw-grid.de), member of the German D-Grid initiative, funded by the Ministry for Education and Research (Bundesministerium fuer Bildung und Forschung) and the Ministry for Science, Research and Arts Baden-Wuerttemberg (Ministerium fuer Wissenschaft, Forschung und Kunst Baden- Wuerttemberg).
Additional information
Notes on contributors
Pedro A. Sánchez
Pedro A. Sánchez is currently at the Faculty of Physics, Universität Wein, Wein, Austria. Baofu Qiao is currently at the Department of Material Science and Engineering, Northwestern University, Evanston, Illinois, USA. Marcello Sega is currently at the Institute for Computational Biological Chemistry, Universität Wien, Wien, Austria.
Baofu Qiao
Pedro A. Sánchez is currently at the Faculty of Physics, Universität Wein, Wein, Austria. Baofu Qiao is currently at the Department of Material Science and Engineering, Northwestern University, Evanston, Illinois, USA. Marcello Sega is currently at the Institute for Computational Biological Chemistry, Universität Wien, Wien, Austria.
Marcello Sega
Pedro A. Sánchez is currently at the Faculty of Physics, Universität Wein, Wein, Austria. Baofu Qiao is currently at the Department of Material Science and Engineering, Northwestern University, Evanston, Illinois, USA. Marcello Sega is currently at the Institute for Computational Biological Chemistry, Universität Wien, Wien, Austria.