Computational Physics of Carbon Nanotubes | by Hashem Rafii-Tabar | ISBN: 9780521853002. Formation of Carbon Allotropes. Nanoscale Numerical Simulation Techniques. Modelling Thermal Transport in Nanotubes. Modelling the Mechanical Properties of Nanotubes. Modelling Fluid Flow in Nanotubes
Computational Physics of Carbon Nanotubes
by Hashem Rafii-Tabar
ISBN:9780521853002
With selected experimental results to help clarify theoretical concepts, this book presents the key computational modelling and numerical simulation tools to investigate carbon nanotube characteristics.
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Computational Physics of Carbon Nanotubes
Preface
Chapter 1 – Introduction
Part I
Chapter 2 – Formation of Carbon Allotropes
Overview
2.1: Diamond
2.2: Graphite
2.3: Fullerenes
2.4: Carbon Nanotubes and Nanohorns
Chapter 3 – Nanoscale Numerical Simulation Techniques
3.1: Essential Concepts from Classical Statistical Mechanics
3.2: Key Concepts Underlying the Classical Molecular Dynamics (MD) Simulation Method
3.3: Key Concepts Underlying the Classical Monte Carlo (MC) Simulation Method
3.4: Ab Initio Molecular Dynamics Simulation Methods
Chapter 4 – Interatomic Potentials and Force-Fields in the Computational Physics of Carbon Nanotubes
4.1: Interatomic Potential Energy Function (PEF)
4.2: Force-Field (Molecular Mechanics) Method
4.3: Energetics of Carbon Nanotubes
4.4: Energetics of SWCNT–C60 and C60–C60 Interactions
4.5: Energetics of Fluid Flow through Carbon Nanotubes
4.6: Energetics of Gas Adsorption Inside Carbon Nanotubes and Nanohorns
Chapter 5 – Continuum Elasticity Theories for Modelling the Mechanical Properties of Nanotubes
5.1: Basic Concepts from Continuum Elasticity Theory
5.2: Nonlinear Thin-Shell Theories
5.3: Theories of Curved Plates
5.4: Theories of Vibration, Bending and Buckling of Beams
Chapter 6 – Atomistic Theories of Mechanical Properties
6.1: Atomic-Level Stress Tensor
6.2: Elastic Constants from Atomistic Dynamics
6.3: Bulk and Young’s Moduli
Chapter 7 – Theories for Modelling Thermal Transport in Nanotubes
7.1: Thermal Conductivity
7.2: Specific Heat
Part II
Chapter 8 – Modelling Fluid Flow in Nanotubes
8.1: Modelling the Influence of a Nanotube’s Dynamics and Length on the Fluid Flow
8.2: Modelling the Flow of CH4 Through SWCNTs
8.3: Modelling Self- and Collective Diffusivities of Fluids in SWCNTs
8.4: Modelling the Capillary Flow in an SWCNT
8.5: Modelling the Confinement and Flow of Liquid Water Inside SWCNTs
8.6: Modelling the Dynamics of C60@Nanotubes
Chapter 9 – Modelling Gas Adsorption in Carbon Nanotubes
9.1: Atomic and Molecular Hydrogen in Nanotubes
9.2: Adsorption of Rare Gases in SWCNTs
9.3: Adsorption of Gases in the Assemblies of SWCNHs
Chapter 10 – Modelling the Mechanical Properties of Carbon Nanotubes
Overview
10.1: Modelling Compression, Bending, Buckling, Vibration, Torsion and Fracture of Nanotubes
10.2: Modelling the Elastic Properties of SWCNTs and MWCNTs
10.3: Stress–Strain Properties of Nanotubes
10.4: Validity of Application of Continuum-Based Theories to Model the Mechanical Properties of Nanotubes
Chapter 11 – Modelling the Thermal Properties of Carbon Nanotubes
Overview
11.1: Computation of Thermal Conductivity
11.2: Specific Heat of Nanotubes
References
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