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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...

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...