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Computational physics of carbon nanotubes 1st Edition by Hashem Rafii Tabar ISBN 9780521853002 0521853001

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Author(s): Hashem Rafii-Tabar
ISBN(s): 9780521853002, 0521853001
Edition: 1
File Details: PDF, 4.71 MB
Year: 2007
Language: english
SKU: EB-1015822 Category: Tag:

Computational physics of carbon nanotubes 1st Edition by Hashem Rafii Tabar – Ebook PDF Instant Download/Delivery: 9780521853002 ,0521853001
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ISBN 10: 0521853001
ISBN 13: 9780521853002
Author: Hashem Rafii Tabar

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. ..

Computational physics of carbon nanotubes 1st Edition Table of contents:

Part I: Introduction to Carbon Nanotubes

  1. Introduction to Nanotechnology and Carbon Nanotubes
    1.1. History and Discovery of Carbon Nanotubes
    1.2. Structural Features of Carbon Nanotubes
    1.3. Types of Carbon Nanotubes: Single-Walled and Multi-Walled
    1.4. Importance of Carbon Nanotubes in Modern Science and Technology
    1.5. Applications in Electronics, Materials Science, and Medicine

  2. Fundamentals of Nanostructures and Nanomaterials
    2.1. Nanomaterials: Definition and Classification
    2.2. Properties of Nanomaterials
    2.3. Scale Effects in Nanomaterials
    2.4. Introduction to Quantum Mechanics for Nanotubes

  3. Atomic Structure and Bonding in Carbon Nanotubes
    3.1. Graphene and Its Relation to Carbon Nanotubes
    3.2. Sp2 Hybridization and π-bonding in Carbon Nanotubes
    3.3. Chirality and Its Impact on Properties
    3.4. Defects and Imperfections in Carbon Nanotubes

Part II: Computational Methods for Carbon Nanotubes

  1. Introduction to Computational Physics and Methods
    4.1. Overview of Computational Physics in Nanomaterials
    4.2. The Role of Simulations in Nanotube Research
    4.3. Classical vs Quantum Approaches in Nanotube Computation

  2. Density Functional Theory (DFT) and Its Application
    5.1. Basic Principles of DFT
    5.2. The Exchange-Correlation Functional
    5.3. DFT for Carbon Nanotubes: Structural and Electronic Properties
    5.4. Challenges in DFT Simulations for Carbon Nanotubes

  3. Molecular Dynamics Simulations
    6.1. Overview of Molecular Dynamics (MD) Simulations
    6.2. Interatomic Potentials for Carbon Nanotubes
    6.3. Thermal Properties and Phonons in Carbon Nanotubes
    6.4. Nanotube Growth Simulations

  4. Monte Carlo Simulations
    7.1. Introduction to Monte Carlo Methods
    7.2. Monte Carlo Simulation of Carbon Nanotubes
    7.3. Applications in Structural and Electronic Properties

  5. Tight-Binding and Other Approximate Methods
    8.1. Tight-Binding Models for Carbon Nanotubes
    8.2. Comparing Tight-Binding and DFT Approaches
    8.3. Effective Models for Nanotube Systems

Part III: Physical Properties of Carbon Nanotubes

  1. Electronic Properties of Carbon Nanotubes
    9.1. Band Structure of Carbon Nanotubes
    9.2. Metallic vs Semiconducting Carbon Nanotubes
    9.3. Quantum Transport in Nanotubes
    9.4. Electrical Conductivity and Current-Voltage Characteristics

  2. Mechanical Properties of Carbon Nanotubes
    10.1. Young’s Modulus and Elasticity of Carbon Nanotubes
    10.2. Strength and Fracture Behavior
    10.3. Molecular Dynamics of Mechanical Deformation
    10.4. Nanotube-Composite Interactions

  3. Thermal Properties of Carbon Nanotubes
    11.1. Thermal Conductivity and Phonons
    11.2. Heat Transport in Nanotubes
    11.3. Influence of Temperature on Nanotube Properties
    11.4. Thermal Stability and Defect Formation

  4. Optical Properties of Carbon Nanotubes
    12.1. Absorption and Emission Spectra of Carbon Nanotubes
    12.2. Plasmon Resonance and Its Role in Optoelectronics
    12.3. Nonlinear Optical Properties

Part IV: Applications and Future Directions

  1. Nanotubes in Electronics and Nanodevices
    13.1. Carbon Nanotube Field-Effect Transistors (CNTFET)
    13.2. Quantum Transport and Nanoelectronics
    13.3. Nanotubes in Photovoltaics and Solar Cells

  2. Carbon Nanotubes in Energy Storage and Conversion
    14.1. Nanotube Supercapacitors
    14.2. Applications in Lithium-Ion Batteries
    14.3. Nanotubes for Hydrogen Storage

  3. Carbon Nanotubes in Drug Delivery and Medicine
    15.1. Biocompatibility and Functionalization of Nanotubes
    15.2. Targeted Drug Delivery Systems
    15.3. Carbon Nanotubes in Cancer Therapy and Diagnostics

  4. Challenges and Future of Carbon Nanotubes
    16.1. Synthesis Challenges: Scaling Up Production
    16.2. Environmental and Health Implications
    16.3. Emerging Trends in Nanotube Research
    16.4. Future Applications and Uncharted Frontiers

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Tags: Hashem Rafii Tabar, Computational physics, carbon nanotubes