TY  - JOUR
A1  - Hentschke, Reinhard
A1  - Hager, Jonathan
A1  - Hojdis, Nils
T1  - Molecular Modeling Approach to the Prediction of Mechanical Properties of Silica-Reinforced Rubbers
T2  - Journal of Applied Polymer Science
N2  - Recently, we have suggested a nanomechanical model for dissipative loss in filled elastomer networks in the context of the Payne effect. The mechanism is based on a total interfiller 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. Here, we use molecular dynamics simulations to obtain chemically realistic forces between surface modified silica particles. The latter are combined with the above model to estimate 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. We find good agreement between the model predictions and the experiments as function of the compatibilizer's molecular structure and its bulk concentration.
KW  - theory and modeling
KW  - supramolecular structures
KW  - rubber
KW  - mechanical properties
KW  - elastomers
Y1  - 2014
UR  - https://opus.bibliothek.fh-aachen.de/opus4/frontdoor/index/index/docId/9319
SN  - 1097-4628
VL  - 131
IS  - 18
SP  - 1
EP  - 9
PB  - Wiley
CY  - New York, NY
ER  -