Multiscale modeling with carbon nanotubes

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 equilibrium and non-equilibrium quantum mechanics, to force-field-based molecular mechanics and kinetic Monte Carlo, mesoscale simulation of evolving morphology, and finite-element computation of physical properties. This brief review illustrates some of the above modeling techniques through a number of recent applications with carbon nanotubes: nano electromechanical sensors (NEMS), chemical sensors, metal–nanotube contacts, and polymer–nanotube composites.