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.
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