Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 40: Charged Soft Matter II
CPP 40.2: Vortrag
Mittwoch, 18. März 2015, 09:45–10:00, PC 203
Coarse-grained models for simulations of polyelectrolyte multilayers and complexes — •Martin Vögele1,2, Jens Smiatek1, and Christian Holm1 — 1Institut für Computerphysik, Universität Stuttgart — 2Max-Planck-Institut für Biophysik, Frankfurt am Main
We present coarse-grained models for the polyelectrolytes Poly(styrene sulfonate) (PSS) and Poly(diallyldimethylammonium) (PDADMA) in terms of a MARTINI based approach. Our models allow us to study the properties of polyelectrolyte complexes and polyelectrolyte multilayers on large length and long time scales while still taking into account chemical details. In our simulations, we use the new polarizable coarse-grained MARTINI water model. We further studied the behavior of this water model in presence of varying sodium chloride concentrations. The numerical findings are compared to experimental results and atomistic models.
Our results validate that the MARTINI water model can be used to reproduce the properties of aqueous salt solutions in good agreement to atomistic models. The polyelectrolyte models further reproduce the correct charge compensation mechanism as well as the recently observed lower water dielectric constants which can both be interpreted as the underlying reasons for the stability of polyelectrolyte multilayers and complexes.