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

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