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The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques. As progress is coming more through refined simulation methods than from increased computer power, this volume is intended as both an introduction and a review of all relevant modern methods that will shape molecular simulation in the forthcoming decade. Written as a set of tutorial reviews, the book will be of use to specialists and nonspecialists alike.
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
Zusammenfassung: This highly interdisciplinary volume brings together a carefully curated set of case studies examining complex systems with multiple time scales (MTS) across a variety of fields: materials science, epidemiology, cell physiology, mathematics, climatology, energy transition planning, ecology, economics, sociology, history, and cultural studies. The book addresses the vast diversity of interacting processes underlying the behaviour of different complex systems, highlighting the multiplicity of characteristic time scales that are a common feature of many and showcases a rich variety of methodologies across disciplinary boundaries. Self-organizing, out-of-equilibrium, ever-evolving systems are ubiquitous in the natural and social world. Examples include the climate, ecosystems, living cells, epidemics, the human brain, and many socio-economic systems across history. Their dynamical behaviour poses great challenges in the pressing context of the climate crisis, since they may involve nonlinearities, feedback loops, and the emergence of spatial-temporal patterns, portrayed by resilience or instability, plasticity or rigidity; bifurcations, thresholds and tipping points; burst-in excitation or slow relaxation, and worlds of other asymptotic behaviour, hysteresis, and resistance to change. Chapters can be read individually by the reader with special interest in such behaviours of particular complex systems or in specific disciplinary perspectives. Read together, however, the case studies, opinion pieces, and meta-studies on MTS systems presented and analysed here combine to give the reader insights that are more than the sum of the book's individual chapters, as surprising similarities become apparent in seemingly disparate and unconnected systems. MTS systems call into question naïve perceptions of time and complexity, moving beyond conventional ways of description, analysis, understanding, modelling, numerical prediction, and prescription of the world around us. This edited collection presents new ways of forecasting, introduces new means of control, and - perhaps as the most demanding task - it singles out a sustainable description of an MTS system under observation, offering a more nuanced interpretation of the floods of quantitative data and images made available by high- and low-frequency measurement tools in our unprecedented era of information flows
A highly coveted objective of modern materials science is to optimize multiple coupled functionalities in the same single phase material and control the cross-response via multiple external fields. One important example of such multi-functionality are multiferroic materials where two or more ferroic properties are intrinsically coupled. They include, among others, the magneto-electric and magneto-structural materials, which are well understood at the nano- and continuum length (and time) scales. The next emerging frontier is to connect these two limiting scales by probing the mesoscale physics of these materials. This book not only attempts to provide this connection but also presents the state-of-the art of the present understanding and potential applications of many related complex multifunctional materials. The main emphasis is on the multiscale bridging of their properties with the aim to discover novel properties and applications in the context of materials by design. This interdisciplinary book serves both graduate students and expert researchers alike.
Intermolecular and Surface Forces describes the role of various intermolecular and interparticle forces in determining the properties of simple systems such as gases, liquids and solids, with a special focus on more complex colloidal, polymeric and biological systems. The book provides a thorough foundation in theories and concepts of intermolecular forces, allowing researchers and students to recognize which forces are important in any particular system, as well as how to control these forces. This third edition is expanded into three sections and contains five new chapters over the previous edition. Starts from the basics and builds up to more complex systems Covers all aspects of intermolecular and interparticle forces both at the fundamental and applied levels Multidisciplinary approach: bringing together and unifying phenomena from different fields This new edition has an expanded Part III and new chapters on non-equilibrium (dynamic) interactions, and tribology (friction forces)
For the first time, a book is being edited to address how results from one scale can be shifted or related to another scale, say from macro to micro or vice versa. The new approach retains the use of the equilibrium mechanics within a scale level such that cross scale results can be connected by scale invariant criteria. Engineers in different disciplines should be able to understand and use the results.
Learn to model your own problems for predicting the properties of polymer-based composites Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites: Nanoscale to Continuum Simulations provides readers with a thorough and up-to-date overview of nano, micro, and continuum approaches for the multiscale modeling of polymer-based composites. Covering nanocomposite development, theoretical models, and common simulation methods, the text includes a variety of case studies and scripting tutorials that enable readers to apply and further develop the supplied simulations. The book describes the foundations of molecular dynamics and continuum mechanics methods, guides readers through the basic steps required for multiscale modeling of any material, and correlates the results between the experimental and theoretical work performed. Focused primarily on nanocomposites, the methods covered in the book are applicable to various other materials such as carbon nanotubes, polymers, metals, and ceramics. Throughout the book, readers are introduced to key topics of relevance to nanocomposite materials and structures—supported by journal articles that discuss recent developments in modeling techniques and in the prediction of mechanical and thermal properties. This timely, highly practical resource: Explains the molecular dynamics (MD) simulation procedure for nanofiber and nanoparticle reinforced polymer composites Compares results of experimental and theoretical results from mechanical models at different length scales Covers different types of fibers and matrix materials that constitute composite materials, including glass, boron, carbon, and Kevlar Reviews models that predict the stiffness of short-fiber composites, including the self-consistent model for finite-length fibers, bounding models, and the Halpin-Tsai equation Describes various molecular modeling methods such as Monte Carlo, Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann methods Highlights the potential of nanocomposites for defense and space applications Perfect for materials scientists, materials engineers, polymer scientists, and mechanical engineers, Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites is also a must-have reference for computer simulation scientists seeking to improve their understanding of reinforced polymer nanocomposites.
As appreciation of the interdisciplinary and multidimensional character of environmental issues has increased, there have been attempts to address regional needs more directly. One of these, the Regional Marine Research Program (RMRP), was established by Congress in 1990 to provide a mechanism to fund coastal marine research based on regionally-defined priorities. The RMRP legislation established a system of nine regional marine research boards around the United States. Each board was responsible for planning marine research to address issues of water quality and ecosystem health on a regional scale. Although all nine regions received funding for planning activities and development of a research plan, only the Gulf of Maine RMRP received funding for program implementation. The completion of the Gulf of Maine program, in 1997, presents an opportunity to evaluate whether the process for planning and managing the Gulf of Maine research was adequate, whether the research fulfilled the goals of the program, and whether this experience should serve as a model for similar regional programs elsewhere. Bridging Boundaries through Regional Marine Research is a study of the RMRP, with a specific review of the Gulf of Maine program as well as an assessment of other modesl for regional marine research. This report assesses the need for regional marine research,reviews processes by which regional marine research needs can be defined, and discusses existing programs for regional marine research in the United States. It also identifies short- and long-term approaches that might be taken by NOAA.