Multiscale Methods for the Systematic Analysis and Design of Nanostructures and Nanostructrued Materials.

摘要

The research applies a new idea, 'Objective Structures', to the systematic analysis of large classes of nanostructures. Particular contributions from the research include a new method for non-equilibrium molecular dynamics and it's application to carbon nanotubes under dynamic load; the identification of fundamental invariant manifold in non-equilibrium systems with potential application to characterizing complex fluids; a strategy to compute an entropy function for a nanotube from MD; and an analogy to phonon analysis.