Tailoring Mechanical and Viscoelastic Properties of Polymer Nanocomposites via Tuning Nanofiller Configuration

Polymer nanocomposites hold immense potential for advanced engineering applications due to their highly tunable mechanical and viscoelastic properties, driven by innovative nanofiller designs and dispersion techniques. However, the intricate interplay between nanofiller configurations and the resulting mechanical behavior remains insufficiently understood, largely due to computational and experimental challenges.

In this talk, I will present our recent notable findings using coarse-grained molecular dynamics simulations to unveil the effects of nanofiller configurations on the mechanical properties of polymer nanocomposites. By focusing on two prominent nanofiller types—2D nanosheets and 0D nanoparticles—I will demonstrate how the configuration engineering of nanofillers can unlock new performance regimes. First, I will highlight our new insights into how the chemical and physical features of graphene and graphene oxide (GO) sheets affect the elastic and viscoelastic properties of corresponding polymer nanocomposites. Key findings include: the viscoelastic properties of polymer nanocomposites can be tuned through wrinkle engineering of multilayer graphene sheets, the in-plane heterogeneous chemical structure of GO sheets, and GO multilayer sheet arrangements (separated vs. stacked) and oxidation profiles. These insights demonstrate the potential of nanosheet manipulation to achieve tailored performance. In the second part, I will focus on novel 0D nanoparticle geometries—smooth, porous, and corrugated—and their influence on the dynamic and viscoelastic properties of polymer nanocomposites. Notably, porous nanoparticle configuration outperforms traditional geometries, achieving superior reinforcement and dynamic moduli while overcoming the stiffness-damping tradeoff through enhanced polymer confinement and dynamic heterogeneity. Our recent study underscores the transformative potential of geometry-specific nanoparticle design, paving the way for the rational development of polymer nanocomposites with superior mechanical properties and tunable viscoelasticity.