Multiscale modelling of heterogeneous fillers in polymer composites: the case of polyisoprene and carbon black

The dispersion of inorganic particles within polymeric materials is an extensively used method to enhance their mechanical properties. One of the major challenges in the simulation of polymer composites is to model the uneven surface of the fillers which strongly affects the dynamics of the adsorbed polymers and consequently the macroscopic mechanical properties of the final composite. Here we propose a new multiscale approach that, using experimental adsorption data, constructs the filler surface to statistically reproduce the surface defects. We use this approach to analyse the structure and dynamics of highly entangled polyisoprene melt in contact with different realistic carbon black samples. We show that the presence of the heterogeneous surface has a negligible influence on the structure of the polymer chains but a major effect on their dynamics and the surface wettability.

Automated summary

The dispersion of inorganic particles within polymeric materials is a widely used method to enhance mechanical properties. Modeling the uneven surface of fillers in polymer composites is a major challenge, which affects the dynamics of adsorbed polymers and the mechanical properties of the final composite. A new multiscale approach using experimental data is proposed to statistically reproduce surface defects and analyze the structure and dynamics of polymer chains in contact with different carbon black samples. The heterogeneous surface has a negligible influence on polymer chain structure but a major effect on their dynamics and surface wettability.