Dresden 2014 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 28: (Hydro) Gels and Elastomers
CPP 28.8: Vortrag
Mittwoch, 2. April 2014, 11:45–12:00, ZEU 222
Molecular modeling approach to the prediction of mechanical properties of silica-reinforced rubbers — Reinhard Hentschke1, •Jonathan Hager1 und Nils W. Hojdis2 — 1Fachbereich Mathematik und Naturwissenschaften Bergische Universität D-42097 Wuppertal, Germany — 2Material Development, Advanced Tire Materials, Continental Reifen Deutschland GmbH D-30419 Hannover, Germany
Recently we have suggested a nano-mechanical model for dissipative loss in filled elastomer networks in the context of the Payne effect. The mechanism is based on a total inter-filler particle force exhibiting an intermittent loop, due to the combination of short-range repulsion and dispersion forces with a long-range elastic attraction. The sum of these forces leads, under external strain, to a spontaneous instability of `bonds` between the aggregates in a filler network and attendant energy dissipation due to the `jolt-like` motion of the aggregates involved. In this work we use molecular dynamics simulations to obtain the microscopic interactions forces between surface modified silica particles. The latter are combined with the above model to estimate both the loss modulus and the low strain storage modulus in elastomers containing the aforementioned filler-compatibilizer systems. The model is compared to experimental dynamic moduli of silica filled rubbers using different compatibilizers. We find good agreement between the model predictions and the experimental moduli as function of the compatibilizer concentration.