Modeling the evolution of graphene agglomeration and the electrical and mechanical properties of graphene/polypropylene nanocomposites

摘要

Graphene agglomeration tends to develop with the increase of graphene loading. In this article, we present a unified model that first considers the evolution of graphene agglomeration and then incorporates it into the calculation of electrical and mechanical properties of agglomerated graphene/polymer nanocomposites. In the evolution of graphene agglomerates, a modified nanoparticle distance in terms of yield strength is introduced, while in the calculation of composite properties, a two-scale framework that consists of the graphene-rich agglomerates and the remainder as the graphene-poor region is constructed. In electrical conduction, electron tunneling is modeled through Simmons formula and its difference with the widely used Cauchy function is compared. We highlight that both Simmons and Cauchy functions could well describe the interfacial tunneling activity, but the former is physics-based while the latter is statistics-based. In the calculation of nonlinear elastoplastic response, a field-fluctuation method is adopted. We also demonstrated how the presented model gives rise to experimentally consistent electrical and mechanical properties of graphene/polypropylene nanocomposites, and how filler agglomeration hinders the performance of the materials.