(363c) The Distribution of Nanoparticles in Inhomogeneous Polymer Melts | AIChE

(363c) The Distribution of Nanoparticles in Inhomogeneous Polymer Melts


Riggleman, R. A. - Presenter, University of Pennsylvania
Koski, J., University of Pennsylvania
Chao, H., University of Pennsylvania
Hagberg, B., University of Pennsylvania

As polymer nanocomposite materials have found their way into an ever-growing number of applications, it has become clear that the dispersion state of the nanoparticles can play a key role in the resulting material properties. In some instances, it is ideal to have well-dispersed nanoparticles in a polymer matrix to facilitate high loading of the particles, while in other cases, self-assembled nanoparticle structures are preferred. One issue that continues to challenge the experimental design of polymer nanocomposites is the lack of efficient computational and theoretical techniques capable of predicting their equilibrium structure and thermodynamics. This problem is exacerbated in inhomogeneous systems, where nanoparticles may be distributed amongst multiple polymer phases. For many polymer formulations and alloys, polymer field theory represents a powerful framework for the study of inhomogeneous polymers.  In this talk, I will describe our efforts to extend the field-theoretic simulations framework to include both bare and grafted nanoparticles, where polymer chains can be grafted to the surface of hard nanoparticles. Our method is compatible with both self-consistent field theory and fully fluctuating field theoretic simulations. Demonstrative calculations will be shown for the distribution of grafted nanoparticles in homopolymer thin films as well as binary homopolymer blends, where our results agree very well with recent experiments.