Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Polyelectrolytes
CPP 17.5: Vortrag
Dienstag, 8. März 2016, 10:45–11:00, H40
Polyelectrolyte Multilayers – A Coarse-Grained Simulation Approach — Diddo Diddens1, Martin Vögele2, Andreas Heuer1, Christian Holm3, and •Jens Smiatek3 — 1Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster, Corrensstraße 28/30, 48149 Münster — 2Max-Planck-Institut für Biophysik, Max-von-Laue-Straße 3, 60438 Frankfurt am Main — 3Institute for Computational Physics, University of Stuttgart, Allmandring 3, 70569 Stuttgart
Polyelectrolyte multilayers are thin films created by the alternate adsorption of polyanions and polycations on a charged substrate. Due to the controlled layer-by-layer assembly, these materials offer a wealth to create tailored materials such as surface coatings or membranes. However, the detailed molecular structure in these films is difficult to probe by experimental techniques, whereas atomistic simulations, which are in principle able to capture the full microscopic details, are currently too demanding to study the layer-by-layer assembly beyond the first few adsorption steps [1].
To bridge this gap, we employ simulations of the coarse-grained MARTINI model, which has recently been adapted to poly(styrene sulfonate) (PSS) and poly(diallyl dimethyl ammonium) (PDADMA). A clear advantage of this model is that it – in contrast to very generic polyelectrolyte models – still retains the relevant chemical details. We mimic the layer-by-layer assembly in our simulations, and discuss the results in context with experimental data.
[1] Micciulla et al. , Soft Materials, 2014, 12, S14