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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 areas of 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.
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