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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation
CPP 22.41: Poster
Mittwoch, 24. März 2021, 16:30–18:30, CPPp
Water purification with pvdf membrane — •René Hafner1,2 and Peter Klein1 — 1Fraunhofer ITWM, Kaiserslautern, Deutschland — 2TUK, Kaiserslautern, Deutschland
We investigate the interaction of crystal and amorphous Polyvinylidenfluorid (PVDF) membranes with the pharmaceutical diclofenac, i.e. an inflammatory pain killer, as a surrogate of a wider class of charged drug molecules via the potential of mean force (PMF) method. While the crystal membrane is in polar beta zigzag form of PVDF, both are created by a structure generator of our own. We further highlight the features of our structure generator. For both membrane and diclofenac the Charmm force field is used. Simulations were conducted using the simulation software NAMD. The PMFs between drug and membrane are obtained via the adaptive biasing force method ABF and its extended version. Comparism is drawn between amorphous and crystal PVDF membranes and their adsorption capabilities are discussed.