Carbon Nanothreads Materials (Materials Horizons: From Nature to Nanomaterials)

✍ Scribed by Kim Meow Liew, Wei-Ming Ji, Lu-Wen Zhang

• Publisher: Springer
• Year: 2022
• Tongue: English
• Leaves: 315
• Category: Library

✦ Synopsis

This book describes carbon nanothreads with complete and comprehensive knowledge covering theories, numerical methods, and properties comparisons with other carbon-based nanomaterials. For one thing, the main theoretical aspects in this book include: First-Principle Calculation, Density Functional Theory, Classical Molecular Dynamics Simulation, Non-equilibrium Molecular Dynamics Simulation, and Coarse Grained Simulation. For another thing, the main research contents include: Fundamental Mechanical Properties; Fracture Characteristics; Electronic and Magnetic Properties; Thermal Properties; Reinforcement in Polymer Composites; and other promising applications in engineering. The target of this book is to provide to many researchers the available theoretical and numerical methods, and useful computational results of carbon nanothreads for reference. This book can be used as a comprehensive source for scientists, academics, researchers, and engineers in various areasof engineering, physical sciences, and computational modeling. In order to achieve this target, the book introduces the microstructure information of carbon nanothreads and the modeling details at full length. The tunable mechanisms of physical properties of carbon nanothreads are discussed in detail, which enable integration of these nanoscale components into high-order structures for “bottom-up design” purpose. The revealed reinforced mechanisms of carbon nanothreads in polymer composites can provide theoretical guidance for engineering design of advanced polymer composites.

✦ Table of Contents

Preface
Contents
1 Introduction
1.1 Introduction
1.2 Structural Morphology of Carbon Nanothreads
1.3 General Development and Current Situation of Carbon Nanothreads in Nanoscience and Nanotechnology
1.4 Fundamental Properties and General Behaviors of Carbon Nanothreads
References
2 Experimental Aspect
2.1 Introduction
2.2 Fabrication Methods
2.2.1 Pressure-Induced Polymerization of Benzene
2.2.2 Mechanochemical Synthesis
2.2.3 Pressure-Induced Polymerization of Non-Aromatic Molecules
2.3 Testing Technologies
2.3.1 X-ray Diffraction
2.3.2 Nuclear Magnetic Resonance
2.3.3 Raman Spectroscopy
2.3.4 Other Characterization Techniques
2.4 Potential Application and Researching Significance
2.4.1 Biotechnology
2.4.2 Nanoelectronics
2.4.3 Nanocomposites
References
3 Topological Structure
3.1 Introduction
3.2 Enumeration Rules
3.2.1 Degree-Two Nanothreads
3.2.2 Degree-Four Nanothreads
3.2.3 Degree-Six Nanothreads
3.3 Reaction Pathways
3.4 Stone Wales Defects
References
4 Mechanical Properties of Carbon Nanothreads
4.1 Introduction
4.2 Computational Methods
4.2.1 Density Functional Theory
4.2.2 Molecular Dynamics
4.3 Mechanical Properties
4.3.1 Fundamental Mechanical Properties
4.3.2 Morphology and Temperature Dependent Tensile Properties
4.3.3 Defect Dependent Tensile Properties
4.3.4 Structure Dependent Ductility
4.3.5 Functionalized Carbon Nanothreads
References
5 Electronic Properties of Carbon Nanothreads
5.1 Introduction
5.2 Computational Methodology
5.3 Electronic Band Structure
5.4 Comparison of Band Structure
5.4.1 Carbon Nanotube
5.4.2 Boron Nitride Nanotube
5.4.3 Carbon Nitride Nanotube
5.4.4 Silicon Carbide Nanotube
5.4.5 Graphyne Nanotube
References
6 Thermal Properties of Carbon Nanothreads
6.1 Introduction
6.2 Computational Methodology
6.2.1 Direct Method for Thermal Conductivity
6.2.2 Green–Kubo Method for Thermal Conductivity
6.2.3 Model for Interfacial Thermal Resistance
6.2.4 Effect of Force Field on Thermal Conductivity
6.2.5 Generalized Debye-Peierls/Allen-Feldman Model for Thermal Conductivity
6.3 Thermal Conductivity of Carbon Nanothreads
6.3.1 Phonon and Localization
6.3.2 Thermal Conductivity
6.3.3 Interfacial Thermal Resistance
6.4 Comparison of Thermal Conductivity
6.4.1 Carbon Nanotube
6.4.2 Boron Nitride Nanotube
6.4.3 Silicon Carbide Nanotubes
6.4.4 Graphyne Nanotubes
References
7 Carbon Nanothreads-Reinforced Polymer Nanocomposites
7.1 Introduction
7.2 Computational Methodology
7.2.1 Coarse-Grained Method
7.2.2 Dissipative Particle Dynamics
7.3 Mechanical Properties of Polymer Nanocomposites
7.3.1 Tensile Properties of PE Composites
7.3.2 Tensile Properties of PMMA Composites
7.3.3 Glass Transition Temperature of PMMA Composites
7.3.4 Tensile Properties of Epoxy Composites
7.3.5 Tensile Properties of PE Composites with Curved Carbon Nanothreads
7.4 Thermal Properties of Polymer Nanocomposites
7.5 Coarse-Grained Study of Polymer Nanocomposites
References
8 Arrangements of Carbon Nanothreads
8.1 Introduction
8.2 Carbon Nanothread Rods
8.3 Carbon Nanothread Forests
8.4 Carbon Nanothread Nanomeshes and Nanoforms
8.5 Carbon Nanothread Cubanes
8.6 Carbon Nanotube Superstructure
8.6.1 Carbon Nanotube Yarn
8.6.2 Carbon Nanotube Sponge
8.6.3 Carbon Nanothread Pillared-Graphene
References
9 Technologically Relevant Applications
9.1 Methodology for Nanofiltration
9.1.1 Dual Control Volume Grand Canonical Molecular Dynamics
9.1.2 Force-Based Non-equilibrium Molecular Dynamics
9.1.3 Mixed Non-equilibrium Molecular Dynamics
9.1.4 Concentration Gradient-Driven Non-equilibrium Molecular Dynamics
9.2 Nanoresonator
9.3 Gas Membrane
9.4 Water Membrane
9.5 Energy Storage
References