Multiscale modeling in Nanotechnology

摘要

Technologically important nanomaterials come in all shapes and sizes. They can range from small molecules to complex composites and mixtures. Depending upon the spatial dimensions of the system and properties under investigation, computer modeling of such materials can range from first-principles Quantum Mechanics, to Forcefield-based Molecular Mechanics, to mesoscale simulation methods. In this contribution we illustrate the use of all three modeling techniques through a number of recent applications: (1) carbon nanotubes (CNTs) as nano electromechanical sensor (NEMS) devices; (2) mesoscale modeling of polymer-nanotube composites; and (3) mesoscale diffusion of drug molecules across cell membranes.