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

Format:

Book

Author/Creator:

Rafii-Tabar, H. (Hashem)

Language:

English

Subjects (All):

Nanotubes.

Carbon.

Physics--Data processing.

Physics.

Nanotubes--Mathematical models.

Carbon--Mathematical models.

Mathematical models.

Physical Description:

xi, 493 pages : illustrations ; 25 cm

Place of Publication:

Cambridge, UK ; New York : Cambridge University Press, 2008.

Summary:

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.

Contents:

2 Formation of carbon allotropes 15

2.1 Diamond 18

2.2 Graphite 19

2.3 Fullerenes 22

2.4 Carbon nanotubes and nanohorns 23

3 Nanoscale numerical simulation techniques 43

3.1 Essential concepts from classical statistical mechanics 44

3.2 Key concepts underlying the classical molecular dynamics (MD) simulation method 61

3.3 Key concepts underlying the classical Monte Carlo (MC) simulation method 71

3.4 Ab initio molecular dynamics simulation methods 80

4 Interatomic potentials and force-fields in the computational physics of carbon nanotubes 91

4.1 Interatomic potential energy function (PEF) 91

4.2 Force-field (molecular mechanics) method 94

4.3 Energetics of carbon nanotubes 95

4.4 Energetics of SWCNT-C[subscript 60] and C[subscript 60]-C[subscript 60] interactions 106

4.5 Energetics of fluid flow through carbon nanotubes 109

4.6 Energetics of gas adsorption inside carbon nanotubes and nanohorns 119

5 Continuum elasticity theories for modelling the mechanical properties of nanotubes 135

5.1 Basic concepts from continuum elasticity theory 135

5.2 Nonlinear thin-shell theories 152

5.3 Theories of curved plates 159

5.4 Theories of vibration, bending and buckling of beams 166

6 Atomistic theories of mechanical properties 186

6.1 Atomic-level stress tensor 186

6.2 Elastic constants from atomistic dynamics 190

6.3 Bulk and Young's moduli 192

7 Theories for modelling thermal transport in nanotubes 195

7.1 Thermal conductivity 195

7.2 Specific heat 202

8 Modelling fluid flow in nanotubes 211

8.1 Modelling the influence of a nanotube's dynamics and length on the fluid flow 212

8.2 Modelling the flow of CH[subscript 4] through SWCNTs 215

8.3 Modelling self- and collective diffusivities of fluids in SWCNTs 217

8.4 Modelling the capillary flow in an SWCNT 219

8.5 Modelling the confinement and flow of liquid water inside SWCNTs 221

8.6 Modelling the dynamics of C[subscript 60] @ nanotubes 223

9 Modelling gas adsorption in carbon nanotubes 225

9.1 Atomic and molecular hydrogen in nanotubes 225

9.2 Adsorption of rare gases in SWCNTs 251

9.3 Adsorption of gases in the assemblies of SWCNHs 264

10 Modelling the mechanical properties of carbon nanotubes 277

10.1 Modelling compression, bending, buckling, vibration, torsion and fracture of nanotubes 279

10.2 Modelling the elastic properties of SWCNTs and MWCNTs 383

10.3 Stress-strain properties of nanotubes 416

10.4 Validity of application of continuum-based theories to model the mechanical properties of nanotubes 439

11 Modelling the thermal properties of carbon nanotubes 450

11.1 Computation of thermal conductivity 451

11.2 Specific heat of nanotubes 468.

Notes:

Includes bibliographical references (pages 477-486) and index.

ISBN:

0521853001

9780521853002

OCLC:

154682249

Online:

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