Modeling of Nanoscale Systems and Processes

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The objective of this research is to explore a new class of bridging scale methods for linking atomistic models with coarse-grained continuum models. The fine scale model will be superimposed on the coarse scale model either on a subdomain or the entire domain. Lattice impedance methods that exploit the symmetry and repeated structure of crystal lattices will be developed for the representation of the fine scale effects at the interface. These methods will be structured so that effective computational methods can be achieved. We will investigate nanotube fracture, nanoindentation, and thin film deposition by these methods. The intellectual merit of these approaches lies in their novelty in dealing with important aspects of the multiscale coupling problem that have not been addressed before. The societal benefits of this work rest on its impact on computational nanotechnology, which will facilitate the application of nanotechnology in medicine, electronics, and materials.