SR 3, Institut für Theoretische Physik, A03.101
Prof. Arthi Jayaraman
Dept. of Chemical and Biomolecular Engineering & Dept. of Materials Science and Engineering University of Delaware
Using Theory and Molecular Simulations to Link Molecular Design to Morphology and Function in Polymeric Materials
In my research group we develop molecular models, theory and simulation techniques to connect molecular features of macromolecular materials, specifically polymers, to their morphology and macroscopic properties, thereby guiding synthesis and characterization of these materials for various applications in the energy and biomedical fields. In this talk I will present our work understanding ways to tune morphology in polymer functionalized nanoparticles containing polymer nanocomposites. One way to tailor polymer nanocomposite morphology is by functionalizing nanoparticle surfaces with polymers, and systematically tuning the design features of these grafted polymers. We use Polymer Reference Interaction Site Model (PRISM) theory and molecular simulations to study polymer grafted nanoparticles in polymer matrix, and to understand the effect of monomer chemistry, monomer sequence, and polydispersity, in the polymer functionalization on the effective interactions, and dispersion/assembly of functionalized nanoparticles in a polymer matrix. We validate our computational predictions through direct comparisons with experimental work involving polymer nanocomposite synthesis and small angle neutron and x-ray scattering based characterization. Lastly, time permitting, I will also present highlights of other recent atomistic and coarse-grained molecular simulation work we have been conducting to predict thermal transitions and stability in biologically relevant macromolecular materials.
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