Physics and Chemistry under Large External Forces: Making and Breaking Bonds for Nanotechnology

H. J. Kreuzer

Chinese Journal of Physics

43卷1S期（2005 / 02 / 01）

249 - 272

英文

A first principles theory for macromolecules and nanostructures is outlined which combines quantum mechanical calculations with a strategy to construct models which are solved by statistical mechanical methods. As an example we calculate the properties of single polymer strands such as their force-extension curves, their confinement in pores and their adsorption on a self-assembled monolayer. We also look at the bond breaking kinetics of a terpyridine molecular switch and outline a master equation approach to study non-equilibrium effects in polymer stretching and other phenomena.