Polymer nanocomposites (PNCs) are an exciting class of hybrid materials that contain typically inorganic nanoparticles embedded in a polymer matrix, and this class of materials has attracted a lot of interest due to their promise in numerous technologies. As one example, in some membrane applications polymer nanocomposites have been shown to be capable of breaking the typical tradeoff between selectivity and permeability that is observed. Despite their promise, there are many fundamental challenges that remain in the design of polymer nanocomposites. The thermodynamics of even simple polymer nanocomposites remain poorly understood, and direct mappings between theoretical and experimental phase diagrams are rare in the field. Furthermore, strategies for reaching high nanoparticle loadings are few. In this talk, I will describe our efforts to address both the need to predict the thermodynamics and mechanical properties of polymer nanocomposites. Our group has both developed a novel suite of field-theoretic simulations techniques to study inhomogeneous polymer/nanoparticle composites, which enable the prediction of phase diagrams for this class of hybrid materials. Separately, we have characterized the properties of a novel class of nanocomposites where the nanoparticles are loaded at high concentrations, up to random close packing. In these materials, the entropy of the polymer in this highly confined geometry plays a key role in both the formation and the properties of the composite. Finally, I’ll conclude by highlighting outstanding challenges in the field that need to be addressed for both simulation and experiment.
The Riggleman Lab at the University of Pennsylvania develops and implements advanced molecular modeling techniques to study soft matter systems like polymers and glassy materials. We explore the dynamics and thermodynamics of these systems across a variety of time and length scales to help explain and predict experimental findings.
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Acteur majeur de la recherche, du développement et de l'innovation, le CEA intervient dans quatre grands domaines : énergies bas carbone, défense et sécurité, technologies pour l’information et technologies pour la santé.