Molecular Modeling Approach to the Prediction of Mechanical Properties of Silica-Reinforced Rubbers

  • 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.

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Metadaten
Author:Reinhard Hentschke, Jonathan Hager, Nils HojdisORCiD
DOI:https://doi.org/10.1002/app.40806
ISSN:1097-4628
Parent Title (English):Journal of Applied Polymer Science
Publisher:Wiley
Place of publication:New York, NY
Document Type:Article
Language:English
Year of Completion:2014
Date of the Publication (Server):2020/07/23
Tag:elastomers; mechanical properties; rubber; supramolecular structures; theory and modeling
Volume:131
Issue:18
First Page:1
Last Page:9
Link:https://doi.org/10.1002/app.40806
Zugriffsart:campus
Institutes:FH Aachen / Fachbereich Chemie und Biotechnologie
FH Aachen / Institut fuer Angewandte Polymerchemie
collections:Verlag / Wiley