In today's nanotechnology, a critical issue is to gain the ability to control the structure and function of matter with a deeper understanding of the quantitative and qualitative relationship among their synthesis conditions, structures, and properties. Experiments may provide information regarding the behavior of nanomaterials, but their interpretations are often controversial due largely to the difficulty of direct measurement. Hereupon, with the amazing advance in computer technology since the late 20th century, computational modeling in science and engineering is increasingly important particularly in the fields of nanoscience and nanotechnology while it can provide researchers with significant insights into atomic-level interactions in various materials systems and underlying fundamental theories. The ability of engineering thermal conductivity of materials on the nanoscale has become extremely important in various applications including electronics and energy storage/conversion technologies. Due to technical difficulties in experimentally measuring the thermal conductivity of disordered and complex nanostructures, there has been much interest in use of theoretical and computational methods to investigate thermal transport properties nanostructured materials. One computational method that can perform an accurate analysis for the thermal conductivity of new or complex systems is molecular dynamics (MD), due to its capability of predicting the behaviors of atoms in large systems. In this work, we have developed a comprehensive MD-based computational platform capable of predicting and explaining thermal transport in disordered and complex nanostructured materials. The unique features include construction of realistic nanostructures, determination of reliable force fields, and direct simulation of large systems, which are allowed by coupling various state-of-the-art computational methods including quantum mechanics, molecular mechanics, statistical theories, and massively parallel computing. The computational scheme was applied to describe thermal transport in various silicon and carbon-based disordered and nanostructures. First, the effects of defects including vacancy clusters, substitutional dopants, and dopant-defect complexes on the thermal conductivity of bulk crystalline silicon were investigated. Next, we analyzed the factors affecting heat transport in silicon-germanium and ternary silicon-germanium-tin alloys. Lastly, we performed the analysis of heat transport in silicon-based nanostructures such as nanowires and polycrystalline structures.

In this Brief, authors introduce the advance in theoretical and experimental techniques for determining the thermal conductivity in nanomaterials, and focus on review of their recent theoretical studies on the thermal properties of silicon–based nanomaterials, such as zero–dimensional silicon nanoclusters, one–dimensional silicon nanowires, and graphenelike two–dimensional silicene. The specific subject matters covered include: size effect of thermal stability and phonon thermal transport in spherical silicon nanoclusters, surface effects of phonon thermal transport in silicon nanowires, and defects effects of phonon thermal transport in silicene. The results obtained are supplemented by numerical calculations, presented as tables and figures. The potential applications of these findings in nanoelectrics and thermoelectric energy conversion are also discussed. In this regard, this Brief represents an authoritative, systematic, and detailed description of the current status of phonon thermal transport in silicon–based nanomaterials. This Brief should be a highly valuable reference for young scientists and postgraduate students active in the fields of nanoscale thermal transport and silicon-based nanomaterials.

Beginning with an overview of nanomachining, this monograph introduces the relevant concepts from solid-state physics, thermodynamics, and lattice structures. It then covers modeling of thermal transport at the nanoscale and details simulations of different processes relevant to nanomachining. The final chapter summarizes the important points and discusses directions for future work to improve the modeling of nanomachining.

This 21st Century Nanoscience Handbook will be the most comprehensive, up-to-date large reference work for the field of nanoscience. Handbook of Nanophysics, by the same editor, published in the fall of 2010, was embraced as the first comprehensive reference to consider both fundamental and applied aspects of nanophysics. This follow-up project has been conceived as a necessary expansion and full update that considers the significant advances made in the field since 2010. It goes well beyond the physics as warranted by recent developments in the field. Key Features: Provides the most comprehensive, up-to-date large reference work for the field. Chapters written by international experts in the field. Emphasises presentation and real results and applications. This handbook distinguishes itself from other works by its breadth of coverage, readability and timely topics. The intended readership is very broad, from students and instructors to engineers, physicists, chemists, biologists, biomedical researchers, industry professionals, governmental scientists, and others whose work is impacted by nanotechnology. It will be an indispensable resource in academic, government, and industry libraries worldwide. The fields impacted by nanoscience extend from materials science and engineering to biotechnology, biomedical engineering, medicine, electrical engineering, pharmaceutical science, computer technology, aerospace engineering, mechanical engineering, food science, and beyond.

Nano-scale materials have unique electronic, optical, and chemical properties that make them attractive for a new generation of devices. In the second edition of Modeling, Characterization, and Production of Nanomaterials: Electronics, Photonics, and Energy Applications, leading experts review the latest advances in research in the understanding, prediction, and methods of production of current and emerging nanomaterials for key applications. The chapters in the first half of the book cover applications of different modeling techniques, such as Green's function-based multiscale modeling and density functional theory, to simulate nanomaterials and their structures, properties, and devices. The chapters in the second half describe the characterization of nanomaterials using advanced material characterization techniques, such as high-resolution electron microscopy, near-field scanning microwave microscopy, confocal micro-Raman spectroscopy, thermal analysis of nanoparticles, and applications of nanomaterials in areas such as electronics, solar energy, catalysis, and sensing. The second edition includes emerging relevant nanomaterials, applications, and updated modeling and characterization techniques and new understanding of nanomaterials. - Covers the close connection between modeling and experimental methods for studying a wide range of nanomaterials and nanostructures - Focuses on practical applications and industry needs through a solid outlining of the theoretical background - Includes emerging nanomaterials and their applications in spintronics and sensing

Nano-scale materials have unique electronic, optical, and chemical properties which make them attractive for a new generation of devices. Part one of Modeling, Characterization, and Production of Nanomaterials: Electronics, Photonics and Energy Applications covers modeling techniques incorporating quantum mechanical effects to simulate nanomaterials and devices, such as multiscale modeling and density functional theory. Part two describes the characterization of nanomaterials using diffraction techniques and Raman spectroscopy. Part three looks at the structure and properties of nanomaterials, including their optical properties and atomic behaviour. Part four explores nanofabrication and nanodevices, including the growth of graphene, GaN-based nanorod heterostructures and colloidal quantum dots for applications in nanophotonics and metallic nanoparticles for catalysis applications. Comprehensive coverage of the close connection between modeling and experimental methods for studying a wide range of nanomaterials and nanostructures Focus on practical applications and industry needs, supported by a solid outlining of theoretical background Draws on the expertise of leading researchers in the field of nanomaterials from around the world

The book is devoted to nanostructures and nanostructured materials containing both amorphous and crystalline phases with a particular focus on their thermal properties. It is the first time that theoreticians and experimentalists from different domains gathered to treat this subject. It contains two distinct parts; the first combines theory and simulations methods with specific examples, while the second part discusses methods to fabricate nanomaterials with crystalline and amorphous phases and experimental techniques to measure the thermal conductivity of such materials. Physical insights are given in the first part of the book, related with the existing theoretical models and the state of art simulations methods (molecular dynamics, ab-initio simulations, kinetic theory of gases). In the second part, engineering advances in the nanofabrication of crystalline/amorphous heterostructures (heavy ion irradiation, electrochemical etching, aging/recrystallization, ball milling, PVD, laser crystallization and magnetron sputtering) and adequate experimental measurement methods are analyzed (Scanning Thermal Microscopy, Raman, thermal wave methods and x-rays neutrons spectroscopy).

Carbon Nanomaterials: Modeling, Design, and Applications provides an in-depth review and analysis of the most popular carbon nanomaterials, including fullerenes, carbon nanotubes, graphene and novel carbon nanomaterial-based membranes and thin films, with emphasis on their modeling, design and applications. This book provides basic knowledge of the structures, properties and applications of carbon-based nanomaterials. It illustrates the fundamental structure-property relationships of the materials in both experimental and modeling aspects, offers technical guidance in computational simulation of nanomaterials, and delivers an extensive view on current achievements in research and practice, while presenting new possibilities in the design and usage of carbon nanomaterials. This book is aimed at both undergraduate and graduate students, researchers, designers, professors, and professionals within the fields of materials science and engineering, mechanical engineering, applied physics, and chemical engineering.

Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials