AAP Research Notes on Nanoscience and Nanotechnology

Foundations of Nanotechnology, Volume 3
Mechanics of Carbon Nanotubes

Saeedeh Rafiei

Foundations of Nanotechnology, Volume 3

Published. Available now.
Pub Date: May 2015
Hardback Price: $149.95 US
Hard ISBN: 9781771880763
Pages: 296 pp + index
Binding Type: hardbound
Series: AAP Research Notes on Nanoscience and Nanotechnology

In this research notes book, the modeling of mechanical properties of CNT/polymer nano-composites is presented. The book begins with the structural and intrinsic mechanical properties of CNTs and then introduces some computational methods that have been applied to polymer nanocomposites, covering from molecular scale (e.g., molecular dynamics, Monte Carlo), microscale (e.g., Brownian dynamics, dissipative particle dynamics, lattice Boltzmann, time-dependent Ginzburg–Landau method, dynamic density functional theory method) to mesoscale and macroscale (e.g., micromechanics, equivalent-continuum and self-similar approaches, finite element method).

Knowledge and understanding of the nature and mechanics of the length and orientation of nano-tubes and load transfer between nanotubes and polymers are critical for the manufacturing of enhanced carbon nanotube-polymer composites and also enable the tailoring of the interface for specific applications or superior mechanical properties. This book discusses the state of these parameters in mechanics of carbon nanotube polymer composites and presents some directions for future research in this field.

The book’s aim is to enhance current knowledge in this area to support researchers in carbon nanotubes and help them choose the appropriate modeling tool for accomplishing their research.

Chapter 1. Introduction

1.1. Carbon nanotubes’s (CNTs) and nano composite properties
1.2. Classification of CNT/polymer nanocomposites
1.3. Molecular structure of CNTs
1.3.1. Bonding mechanisms
1.3.2. From graphene sheet to single-walled nanotube
1.3.3. Multi-walled carbon nanotubes and scroll-like structures
1.4. Structural characteristics of carbon nanotubes
1.5. Characterization of carbon nanotubes
1.6. Mechanics of carbon nanotubes
1.6.1. Single-walled carbon nanotubes
1.6.2. Multi-walled carbon nanotubes
1.7. Nanotube-based polymer composites
Chapter 2. Modeling of Carbon Nanotubes Behavior
2.1. Molecular scale methods
2.1.1. Molecular dynamics
2.1.2. Monte Carlo
2.2. Microscale methods
2.2.1. Brownian dynamics
2.2.2. Dissipative particle dynamics
2.2.3. Lattice Boltzmann
2.2.4. Time-dependent Ginzburg– Landau method
2.2.5. Dynamic DFT method
2.3. Mesoscale and macroscale methods
2.4. Micromechanics
2.4.1. Basic concepts
2.4.2. Halpin– Tsai model
2.4.3. Mori– Tanaka model
2.4.4. Equivalent-continuum and self-similar
2.4.5. Finite element method
2.5. Multi scale modeling of mechanical properties
2.6. Modeling of the interface
2.6.1. Introduction
2.6.2. Some methods in interface modeling
2.6.3. Numerical approach
2.7. Concluding remarks
Chapter 3. Inter-Atomic Relations in Carbon Nanotubes
3.1. Continuum shell model for SWCNT
3.2. Problems encountered in continuous cylindrical modelling
3.3. Analytical technique based on asymptotic homogenization
3.3.1. Asymptotic homogenization of a general composite shell
3.3.2. Asymptotic treatment of cylindrical network shell with periodic structure
3.3.3. Numerical technique based on finite element implementation
3.3.4. Correlation between structural and molecular mechanics
3.3.5. Modeling of nanotubes using finite element model
3.3.6. Modeling Results and discussion Results from the asymptotic homogenization technique Results from the numerical FE based method
3.4. Structural mechanics approach to carbon nanotubes
3.4.1. Potential functions of molecular mechanics
3.4.2. Linkage between sectional stiffness parameters and constants of force fields
3.5. Young’s modulus of a graphene sheet
3.5.1. Young’s modulus of a single-walled carbon nanotube
3.5.2. Shear modulus of a single-walled carbon nanotube
Chapter 4. Computational Mechanics Modeling
4.1. Molecular mechanics
4.2. Principles and energy formulations
4.3. Electrostatic energy
4.4. Cross terms
4.5. Specific potentials
4.6. Extensions and hybrid methods
4.7. Homogenization from graphene modeling
4.8. Lattice configuration and variational formulation
4.9. Homogenized law
4.10. Continuum modeling with the exponential cauchy-born rule
4.10.1. The cauchy-born rule
4.10.2. The exponential rule
4.10.3. Application to carbon nanotubes
Chapter 5. Numerical Simulation of the Mechanical Behavior
5.1. Parametric molecular generation
5.2. Structure of the mechanical models
5.2.1. Reference configuration
5.2.2. Energy and dynamics
5.3. Atomic-scale finite element method
5.3.1. Atomic-scale finite elements
5.4. Application to atom chains and nanotubes
5.5. Nonlinearity and stability
5.6. Dynamics of the molecular system
5.6.1. Time integration
5.7. Numerical scheme and complexity of the dynamics
5.8. Numerical results
5.9. Diameters and lengths at the energy ground
5.10. Young’s moduli
5.11. Poisson’s ratios
5.12. Shear moduli
5.13. Young’s moduli of defective nanotubes

About the Authors / Editors:
Saeedeh Rafiei
Professional Textile Engineer and Research Scholar at Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy

Saeedeh Rafiei is a professional textile engineer and is currently a Research Scholar at Scuola Internazionale Superiore di Studi Avanzati , Trieste, Italy. She earned a BSc and MSc in Textile Engineering and has published several papers in journals and international conferences.

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