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zyz1981

至尊木虫 (文坛精英)

[资源] 【资源】【分享】《Computational physics of carbon nanotubes》【已搜索无重复】

1 Introduction 1
Part I 13
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–C60 and C60–C60 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
Part II 209
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 CH4 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 C60@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
References 477
Index 487

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[ Last edited by zyz1981 on 2009-10-24 at 12:30 ]

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