Computational physics of carbon nanotubes / H. Rafii-Tabar.

Title from publisher's bibliographic system (viewed on 05 Oct 2015).

Formation of carbon allotropes -- Nanoscale numerical simulation techniques -- Interatomic potentials and force-fields in the computational physics of carbon nanotubes -- Continuum elasticity theories for modelling the mechanical properties of nanotubes -- Atomistic theories of mechanical properties -- Theories for modelling thermal transport in nanotubes -- Modelling fluid flow in nanotubes -- Modelling gas adsorption in carbon nanotubes -- Modelling the mechanical properties of carbon nanotubes -- Modelling the thermal properties of carbon nanotubes.

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 computational modelling and numerical simulation tools to investigate 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.