2018-04-18
10:15 at HCP F 43.4

Predicting polymer nanocomposite structure and thermodynamics using field-theoretic simulations

Robert A. Riggleman

University of Pennsylvania, United States

While polymer nanocomposites have been an active area of research for multiple decades due to their utility in designing systems with controlled optical, mechanical, and barrier properties, numerous unresolved questions surround the field. Most tellingly, phase diagrams are only accepted for the simplest of systems, and direct mappings between theoretical and experimental phase diagrams are rare in the field. In recent years, our group has developed a suite of field-theoretic simulations techniques to study inhomogeneous polymer/nanoparticle composites, which we call the polymer nanocomposite field theory, PNC-FT. By incorporating the nanoparticles at essentially the same level as the polymers, the framework is amenable to analytical treatment, field-theoretic simulations that sample the fully-fluctuating model without approximation, and with our recent dynamic mean-field theory techniques. In this talk, I will describe the key features of our models, the implementation, and some of our recent applications to study both equilibrium and non-equilibrium processes in polymer/nanoparticle systems.