Carbon nanotubes are the fabric of nanotechnology. Investigation into their properties has become one of the most active fields of modern research. This book presents the key theories and application of computational modeling and numerical simulation tools to understand and elucidate the physics governing carbon nanotube characteristics. In particular, methods applied to geometry and bonding, mechanical, thermal, transport and storage properties are addressed. The first half describes classic statistical and quantum mechanical simulation techniques, (including molecular dynamics, monte carlo simulations and ab initio molecular dynamics), atomistic theory and continuum based methods. The second half discusses the application of these numerical simulation tools to emerging fields such as nanofluidics and nanomechanics. With selected experimental results to help clarify theoretical concepts, this is a self- contained book that will be of interest to researchers in a broad range of disciplines, including nanotechnology, engineering, materials science and physics.

Hashem Rafii-Tabar is Professor of Computational Nano-Science and Head of the Medical Physics and Biomedical Engineering Department, Shahid Beheshti University of Medical Sciences in Iran. He is also Professor of Computational Condensed Matter Physics and Head of the Nano-Science Department at the Institute for Research in Fundamental Sciences in Iran.