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.

Autorentext

Kim Meow Liew received his BSCE from Michigan Tech (1985), MEng (1988), and Ph.D. (1991) from the National University of Singapore. He is an elected Member of Academia Europaea and Fellow of Hong Kong Academy of Engineering Sciences. He is currently the Dean of Graduate Studies and Yeung Kin Man Chair Professor of Sustainable Engineering. He was formerly Tenured Full Professor, Founding Director of Nanyang Centre for Supercomputing and Visualisation, and Centre for Advanced Numerical Engineering Simulations at Nanyang Technological University, Singapore. He has published over 800 papers in international journals with a total of over 45,000 citations, and H index 105 in Google Scholar. He is listed by: (1) the Institute for Scientific Information (ISI) as Highly Cited Researcher in Engineering (since 2001), and (2) the Clarivate Analytics as the 2018 Highly Cited Researcher in Engineering, and 2019, 2020 and 2021 Highly Cited Researcher in Cross-Field Research.

Wei-Ming Ji received his Ph.D. in 2020 from City University of Hong Kong. He is currently a research fellow in Nanyang Technological University. His research interests focus on the mechanical properties of nanomaterials including carbon-based nanomaterials and high entropy alloys, and explore their potential applications using multiscale techniques including density functional theory, molecular dynamics and coarse-grained modeling. His research findings shed light to the application of carbon nanothreads as mechanical reinforcement for polymer composites.

Lu-Wen Zhang is currently a full Professor of Mechanics at Shanghai Jiao Tong University. She received her PhD in 2010 from Shanghai University. Her main research trust is focused on computational mechanics, multi-scale modeling, nanocomposite materials and optimization. Her research areas are on the theoretical development and application of numerical algorithms and computational methods for problems in mechanics and nanomaterials. She has published over 100 SCI journal articles and her publications have been cited over 8,000 citations and H index 51 in Google Scholar. She is listed in Clarivate Highly Cited Researcher 2018 and 2019 in Cross-Field Research.

Inhalt

• Preface

• Chapter 1. Introduction

  • Abstract
  • 1.1 General
  • 1.2 Structural Morphology of DNTs
  • 1.3 General Development and Current Situation of DNTs in Nanoscience and Nanotechnology
  • 1.4 Fundamental Properties and General Behaviors of DNTs
  • References

• Chapter 2. Experimental Aspect

  • 2.1 Introduction
  • 2.2 Fabrication Methods
  • 2.3 Testing Technologies
  • 2.4 Application Prospect and Researching Significance
  • References
• Chapter 3. Topological Structure **
• Abstract
• 3.1 Introduction
• 3.2 First-principle Calculations**
• 3.3 Enumeration Rules**
• 3.4 Binding Energy**
• 3.5 Formation Theory**

• ReferencesChapter 4. Fundamental Mechanical Properties**

• Abstract
• 4.1 Introduction
• 4.2 Computational Methods**
• 4.3 Elastic Constants and Ultimate Stress**
• 4.4 Force Fields Comparisons**
• 4.5 Bending Stiffness **

• 4.6 Torsional Stiffness ReferencesChapter 5 Fracture CharacteristicsAbstract5.1 Introduction5.2 Computational Methods5.3 Structure-dependent Ductility5.4 Dehydration-dependent Ductility5.5 Doping- dependent Ductility5.6 Temperature- dependent DuctilityReferencesChapter 6. Electronic and Magnetic Properties

• Abstract
• 6.1 Introduction o 6.2 Computational Methods

• Chapter 7. Thermal Properties**

  • Abstract
  • 7.1 Introduction o 7.2 Computational Methods

• Chapter 8. Polymer Composites**

  • Abstract
  • 8.1 Introduction o 8.2 Computational Methods

• Chapter 9. Arrangements of Diamond Nanothreads**

  • Abstract
  • 9.1 Introduction
  • 9.2 DNTs Rods**
  • 9.2 DNTs Forests**
  • 9.3 DNTs Nanomeshes **
  • 9.4 DNTs Cubanes**References

• Chapter 10. Technologically Relevant Applications**

  • Abstract
  • 10.1 Introduction
  • 10.2 Nano-resonator**
  • 10.3 Gas Membrane**
  • 10.4 Energy Storage**
  • 10.5 Application Prospects
  • References

• Index