Coarse-grained simulation studies linking physical and chemical heterogeneity in nanorods to the morphology in polymer nanocomposites

Polymer nanocomposites (PNCs) with nanorods or nanowires as fillers in a polymer matrix are used in many energy-storage, electronics, optics, and photonics applications. In these applications, the macroscopic properties of the PNC (e.g., conductivity, mechanical properties, optical response) are dependent on the nanorods’ spatial arrangement within the polymer matrix (i.e., nanorod dispersion, percolation, or aggregation with or without orientational alignment). To identify design rules for achieving desired morphologies in PNCs, we have been conducting systematic computational studies linking chemical and physical heterogeneity of the nanorod (e.g., nanorod homogenous vs. patchy functionalization, increasing physical roughness) to the structure of the nanorods in the polymer melt. In this short talk, I will present the key results from these coarse-grained molecular simulation studies comparing phase behavior in PNCs with nanorods having homogeneous vs. patchy chemical functionalization and smooth vs. rough nanorod surfaces.