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Molecular modeling approach to the prediction of mechanical properties of silica‐reinforced rubbers
Author(s) -
Hentschke Reinhard,
Hager Jonathan,
Hojdis Nils W.
Publication year - 2014
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.40806
Subject(s) - materials science , elastomer , composite material , context (archaeology) , dissipation , molecular dynamics , dissipative particle dynamics , modulus , dispersion (optics) , dissipative system , dynamic mechanical analysis , particle (ecology) , polymer , thermodynamics , physics , computational chemistry , chemistry , optics , paleontology , oceanography , biology , geology
ABSTRACT 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. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014 , 131 , 40806.