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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 43: P8: Nanoparticles and Compsite Materials

CPP 43.17: Poster

Mittwoch, 18. März 2015, 10:00–13:00, Poster A

Adsorption of small polar and non-polar molecules on silica-nanoparticles — •Christina Ballnus, Sandra Katerndahl, Jan Meyer, and Reinhard Hentschke — Bergische Universität, 42279 Wuppertal, Germany

A technically important application of nano particles is their use as filler materials in rubber compounds, e.g. in the tire industry. The latter employs both soot and silica, where silica is boosted by recent EU regulations for new tires aimed at improved wet grip, rolling resistance and noise reduction. The mechanical properties of filled rubber materials are very significantly affected by the interaction of the filler with the polymer matrix. Using computer simulations based on the Metropolis Monte Carlo technique in conjunction with the charge equilibration method, we have studied the adsorption of small molecules relevant to the above industry on silica nano particles at different temperatures. We obtain the site energy distribution depending on the nano particle's surface structure and size. This we compare to experimentally obtained adsorption energy distributions. We discuss how these results may be used in simulations aimed at the prediction of dynamic moduli of silica filled rubber.