We use theory and simulation techniques to connect molecular features of macromolecular materials, specifically polymers, to their morphology and macroscopic properties, thereby guiding synthesis of materials for various applications in the energy and biomedical fields.
In the first part of my talk I will present our recent theory and simulation studies of polymer functionalized nanoparticles in polymer nanocomposites. The goal of this work is to control spatial arrangement of nanoparticles in a polymer nanocomposite so as to engineer materials with target properties. One can tailor the inter-particle interactions and precisely control the assembly of the particles in the polymer matrix by functionalizing nanoparticle surfaces with polymers, and systematically tuning the composition, chemistry, molecular weight and grafting density of these grafted polymers. We have developed an integrated self-consistent approach involving Polymer Reference Interaction Site Model (PRISM) theory and molecular simulations to study polymer grafted nanoparticles in polymer matrix. Our goal is to understand the effect of heterogeneity, such as monomer chemistry, monomer sequence, and polydispersity, in the polymer functionalization on the effective inter-particle interactions, dispersion/assembly of functionalized nanoparticles in a polymer matrix, and macroscopic properties.