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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 54: Poster Session 3

CPP 54.70: Poster

Donnerstag, 3. April 2014, 15:00–19:00, P2

How long is the interfacial length in a nanocomposite system? — •Evangelos Voyiatzis, Florian Müller-Plathe, and Michael Böhm — Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Center of Smart Interfaces, Technische Universität Darmstadt, Alarich-Weiss-Str. 4, D-64287 Darmstadt, Germany

The influence of fullerene inclusion on the structure of a polystyrene matrix as well as the spatial distribution of the atomic level stresses in the polymer and the cavity size distribution is studied by molecular dynamics simulations. The spatial deviations of the two latter quantities from their average bulk values are correlated with characteristic deviations of structural properties, such as the mass density distribution and segmental orientation of the polymer matrix. The structural properties of the polymer in the vicinity of the nanoparticle suggest the formation of two layers, a result that is in accordance with findings of previous studies. The inclusion of fullerenes enhances the stress anisotropies in their neighbourhood.This is pointed out by the magnitude of the spatial variations of both the average shear stress and the von Mises shear stress. The length of the interface formed between the fullerenes and the polystyrene matrix is estimated by monitoring the variations of the radial mass density and the radial atomic level stress distributions from their average bulk values. The two methods lead to significant differences in the estimated interfacial lengths. The values based on variations of the atomic level stresses are considerably shorter than the estimate obtained when using the variations of the mass density distribution.