(484h) Coarse-Grained Models for Predicting the Morphology of Polymer Nanocomposites Containing Nanorod Fillers

Polymer nanocomposites (PNCs) with nanorods as fillers have gathered considerable attention in the past decade because the anisotropic shape of these fillers imparts unique mechanical, optical, electronic and transport properties to the PNC. Even though past studies using theory, molecular simulation and experiment have provided strong fundamental understanding on how the isotropic interactions between the various components of the PNC affect the PNC morphology, studies focused on effects of directional interactions within the PNC (e.g., through hydrogen bonding between the nanorod and matrix polymer) are still lacking. In this talk, we will address this knowledge gap. We will present coarse-grained molecular simulations of PNCs with nanorods as fillers with either isotropic interactions between all components of the PNC or with directional interactions between some/all components of the PNC. Through a systematic variation of the parameters (e.g., nanorod size, matrix chain length, strength of pair-wise interaction) in both aforementioned systems, we are able to compare and contrast the morphological implications of isotropic and anisotropic/directional interactions between the various components of the PNC. These results will serve as valuable design rules for a broad range of soft materials comprised of anisotropic particles.