Nanoengineered Materials: From Polymer Composites to Structured Adsorbents

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This project is a collaborative effort between scientists at the University of Pittsburgh and MIT to investigate the problem of efficient design of nanocomposites, polymeric batteries, and adsorbents for hydrogen storage and molecular sieves for gas separations. The project takes advantage of a comprehensive suite for techniques, ranging from quantum mechanics to coarse-grained models to macroscopic finite element methods. A variety of nanoparticles including carbon nanotubes are being investigated. A possibility for prediction of electrical and mechanical properties of polymer/nanotube composites will allow the design of materials that exhibit both superior strength and high electrical conductivity.Polymer nanocomposites that facilitate the development of lightweight polymeric batteries will also be studied as part of this research. Quantum calculations of metal oxides embedded in a polymer matrix will be coupled with coarse-grained models of solid/diblock copolymer interactions and finite element methods to predict both the morphology and electronic properties of the resulting materials. This same general scheme will be applied to mixtures of diblock copolymers and carbon nanotubes. The combined approach will allow the design of next-generation of polymeric batteries from the electronic to the macroscopic levels.In addition, new courses at the undergraduate level in "Computational Science" and graduate level courses in parallel code development, computational methods, and modeling of nanostructred materials are being developed. The MIT Center for Computational Materials Science is also launching a comprehensive graduate-level initiative in Computational Materials Science.