We are interested in creating new materials and biomaterials promising for use in a number of technologically important areas, such as energy, biomedicine, and tribology. We apply statistical mechanical theory and multi-scale computational methods, combined with supercomputers, to improve fundamental understanding of the structure-property relationships in the existing materials. Specifically, we develop new meso-scale as well as multi-million all-atom models of the existing materials to investigate their reactive, structural, and dynamical properties. To explore the effects of change in the surrounding environment, on structural and dynamical properties of these materials, they are exposed to the distinctive experimental environment on the computer that is created by applying novel strategies and approaches. The meso-scale nature of these models allows the direct comparison with experiments and improves our understanding towards the existing materials. A deeper understanding of the atomic-level structure and dynamics of the existing materials and proximal solvent molecules empower us to design new hybrid materials with predefined structure and function that can be used in next generation devices.
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Graphene to acheive superlubricity - almost zero friction state
Sanket A. Deshmukh
Department of Chemical Engineering (0211),
267, Goodwin Hall, Virginia Tech,
635 Prices Fork Road,
Blacksburg, VA 24061.