Advanced Materials

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Theory, Modeling and Simulation

Nanostructured Materials for Efficient Energy Storage, Conversion, and Transmission: How Can Computational Science Help?


Based on a corroboration of experimental, theoretical, and computational results, considerable insight is beginning to emerge on how the details of atomic and electronic-scale interactions impart unique physicochemical properties to a variety of materials. In this regard, our recent studies have spanned a broad spectrum of carbon-based, boron nitride, and transition metal oxide systems. These range from single and multilayered materials to a variety of doped carbon and transition metal oxide systems; to nanoporous materials; to multi-block copolymer and hybrid architectures. Here, we discuss the remarkable manifestations of the intrinsic electronic structure in the resulting properties of these systems and how that can be useful for guiding and understanding materials with improved energy storage, energy conversion, or electronic properties/processes.

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