Mesoscopic Model for the Simulation of Dynamic Mechanical Properties of Filled Elastomers: Model Construction and Parameterization

Abstract

We describe a modeling approach to the calculation of dynamic moduli of filled elastomers based on filler morphologies derived from experimental interface tensions of the material’s components. A Monte Carlo morphology generator is used to build model compounds on the micrometer scale. Subsequently, the Monte Carlo morphologies are mapped onto a topologically identical bead-spring model, allowing to compute the amplitude and frequency dependence of the dynamic moduli during cyclic deformations. The combination of a Monte Carlo approach to filler flocculation with a finite element-like force equilibrium model ties the experimental surface tensions, characterizing the individual components, to the dynamic behavior of the macroscopic material. Here, we discuss the model and its parameterization using the example of a filled nanocomposite with two components. The predictive capabilities of the model are illustrated in terms of storage modulus and tan δ, including their dependence on strain frequency and filler concentration, for selected examples.