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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.

Mechanical Behaviors of Carbon Nanotubes: Theoretical and Numerical Approaches presents various theoretical and numerical studies on mechanical behaviors of carbon nanotubes. The main theoretical aspects included in the book contain classical molecular dynamics simulation, atomistic-continuum theory, atomic finite element method, continuum plate, nonlocal continuum plate, and shell models. Detailed coverage is also given to structural and elastic properties, trace of large deformation, buckling and post-buckling behaviors, fracture, vibration characteristics, wave propagation, and the most promising engineering applications. This book not only illustrates the theoretical and numerical methods for analyzing the mechanical behavior of carbon nanotubes, but also contains computational results from experiments that have already taken place. - Covers various theoretical and numerical studies, giving readers a greater understanding of the mechanical behavior of carbon nanotubes - Includes multiscale methods that provide the advantages of atomistic and continuum approaches, helping readers solve complex, large-system engineering problems - Allows engineers to create more efficient carbon nanotube structures and devices