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 modeling 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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