Coarse-grained models for predicting the morphology of polymer nanocomposites containing nanorod fillers

Polymer nanocomposites (PNCs) with nanorods as fillers have access to a variety of morphologies not accessible to PNCs with nanoparticles. Different morphologies promise unique property enhancements to the PNC in different fields e.g. mechanical, optical, electronic, and transport properties. Even though past simulation studies have provided strong fundamental understanding on the PNC morphology obtainable with nanorods with homogeneous functionalization, studies focused on the morphology of nanorods with patchy functionalization are lacking. In this talk, we will address this knowledge gap. We will present coarse-grained molecular simulations of PNCs with homogeneously functionalized nanorods as fillers modeled with isotropic attractions between nanorods or PNCs with patchy functionalized nanorods as fillers modeled with directional attractions between nanorods. Through a systematic variation of the parameters (e.g., nanorod size, matrix chain length, strength of pair-wise attraction) in both aforementioned systems, we are able to compare and contrast the morphological implications of PNCs with nanorods of different type of functionalization. These results will serve as valuable design rules for a broad range of soft materials comprised of anisotropic particles.