The MRS Symposium Proceeding series is an internationally recognised reference suitable for researchers and practitioners. This 2003 volume focuses on experimentally validated multiscale modeling of ductile metals and alloys.
A profusion of research and results on the mechanical behaviour of crystalline solids has followed the discovery of dislocations in the early thirties. This trend has been enhanced by the development of powerful experimental techniques. particularly X ray diffraction. transmission and scanning electron microscopy. microanalysis. The technological advancement has given rise to the study of various and complex materials. not to speak of those recently invented. whose mechanical properties need to be mastered. either for their lise as structural materials. or more simply for detenllining their fonnability processes. As is often the case this fast growth has been diverted both by the burial of early fundamental results which are rediscovered more or less accurately. and by the too fast publication of inaccurate results. which propagate widely. and are accepted without criticism. Examples of these statements abound. and will not be quoted here for the sake of dispassionateness. Understanding the mechanical properties of materials implies the use of various experimental techniques. combined with a good theoretical knowledge of elasticity. thermodynamics and solid state physics. The recent development of various computer techniques (simulation. ab initio calculations) has added to the difficulty of gathering the experimental information. and mastering the theoretical understanding. No laboratory is equipped with all the possible experimental settings. almost no scientist masters all this theoretical kno\vledge. Therefore. cooperation between scientists is needed more than even before.
Multiscale Biomechanical Modeling of the Brain discusses the constitutive modeling of the brain at various length scales (nanoscale, microscale, mesoscale, macroscale and structural scale). In each scale, the book describes the state-of-the- experimental and computational tools used to quantify critical deformational information at each length scale. Then, at the structural scale, several user-based constitutive material models are presented, along with real-world boundary value problems. Lastly, design and optimization concepts are presented for use in occupant-centric design frameworks. This book is useful for both academia and industry applications that cover basic science aspects or applied research in head and brain protection. The multiscale approach to this topic is unique, and not found in other books. It includes meticulously selected materials that aim to connect the mechanistic analysis of the brain tissue at size scales ranging from subcellular to organ levels. Presents concepts in a theoretical and thermodynamic framework for each length scale Teaches readers not only how to use an existing multiscale model for each brain but also how to develop a new multiscale model Takes an integrated experimental-computational approach and gives structured multiscale coverage of the problems
Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. - Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety - Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources - Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field - Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader
Uncertainty Quantification in Multiscale Materials Modeling provides a complete overview of uncertainty quantification (UQ) in computational materials science. It provides practical tools and methods along with examples of their application to problems in materials modeling. UQ methods are applied to various multiscale models ranging from the nanoscale to macroscale. This book presents a thorough synthesis of the state-of-the-art in UQ methods for materials modeling, including Bayesian inference, surrogate modeling, random fields, interval analysis, and sensitivity analysis, providing insight into the unique characteristics of models framed at each scale, as well as common issues in modeling across scales.
This book reviews the mathematical modeling and experimental study of systems involving two or more different length scales. The effects of phenomena occurring at the lower length scales on the behavior at higher scales are of intrinsic scientific interest, but can also be very effectively used to determine the behavior at higher length scales or at the macro-level. Efforts to exploit this micro- and macro-coupling are, naturally, being pursued with regard to every aspect of mechanical phenomena. This book focuses on the changes imposed on the dynamics, strength of materials and durability of mechanical systems by related multiscale phenomena. In particular, it addresses: 1: the impacts of effective dissipation due to kinetic energy trapped at lower scales 2: wave propagation in generalized continua 3: nonlinear phenomena in metamaterials 4: the formalization of more general models to describe the exotic behavior of meta-materials 5: the design and study of microstructures aimed at increasing the toughness and durability of novel materials
This book presents the state-of-the-art in multiscale modeling and simulation techniques for composite materials and structures. It focuses on the structural and functional properties of engineering composites and the sustainable high performance of components and structures. The multiscale techniques can be also applied to nanocomposites which are important application areas in nanotechnology. There are few books available on this topic.
"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.
Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.