A Coarse Grained Model for the Simulation of dynamic Properties of Filled Elastomers

The properties of rubber are strongly influenced by the distribution of filler within the polymer
matrix. We describe a modelling approach to the calculation of dynamic moduli of filled
elastomers based on filler morphologies derived from the experimental interface tensions of
the material's components. A Monte Carlo-based morphology generator, developed
previously [1], is used to build model compounds on the µm-scale. Subsequently the Monte
Carlo morphologies are mapped onto on a coarse grained model, allowing to obtain the
amplitude and frequency dependence of the dynamic moduli during cyclic deformations. This
combination of models ties the experimental surface tensions, characterizing the individual
components, to the dynamic behavior of the macroscopic material. We consider selected
examples of binary polymer blends containing a single type of filler at variable concentration.
In addition to the dynamic moduli we also compute attendant transmission micrographs,
wetting envelopes and work of adhesion plots.

[1] N. Gundlach, R. Hentschke, H. A. Karimi-Varzaneh (2019) Filler Flocculation in Elastomer Blends -
an Approach Based on Measured Surface Tensions and Monte Carlo Simulation Soft
Materials 17, 283-296