Speaker: Dr. Deepak Srivastava

UARC Fellow and Group Lead

Computational Nanomaterials

NASA Ames Center for Nanotechnology

Abstract:

Computer modeling and simulation based investigations of multiscale phenomenon, processes, and properties form the basis of “materials by design.” The length and time scale of such materials and processes extend over several orders of magnitude covering atomic and molecular description of structure and dynamics on one hand to microscopic mechanical, chemical, thermal and electrical description on the other hand. Much of the progress in these studies is in the development of sophisticated uncoupled description in the quantum electronic, classical atomistic, mesoscale, and continuum physics based approaches. The treatments of the coupling between different length scales, however, are generally limited either to satisfying basic conservation principles and/or to the laws of averages at the interface. In this talk we will review multiscale simulations of structure, mechanics, dynamics, and chemistry of novel nanomaterials such as nanotubes and nanowires and their composites in polymer matrixes for nano-to-macro scale applications development.