New materials addressed for the first time include the chapters on minerals by Barber et al and the chapter on dislocations in colloidal crystals by Schall and Spaepen. Moriarty et al extend the first principles calculations of kink configurations in bcc metals to high pressures, including the use of flexible boundary conditions to model dilatational effects. Rabier et al clarify the issue of glide-shuffle slip systems in diamond cubic and related III-V compounds. Metadislocations, discussed by Feuerbacher and Heggen, represent a new type of defect in multicomponent metal compounds and alloys. - Kink mechanisms for dislocation motion at high pressure in bcc metals - Dislocation core structures identified in silicon at high stress - Metadislocations, a new type of defect, identified and described - Extension of dislocation concepts to complex minerals - First observations of dislocations in colloidal crystals

This monograph is devoted to the study of multiscale model reduction methods from the point of view of multiscale finite element methods. Multiscale numerical methods have become popular tools for modeling processes with multiple scales. These methods allow reducing the degrees of freedom based on local offline computations. Moreover, these methods allow deriving rigorous macroscopic equations for multiscale problems without scale separation and high contrast. Multiscale methods are also used to design efficient solvers. This book offers a combination of analytical and numerical methods designed for solving multiscale problems. The book mostly focuses on methods that are based on multiscale finite element methods. Both applications and theoretical developments in this field are presented. The book is suitable for graduate students and researchers, who are interested in 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.

Annals of the Italian Group of Fracture journal "Frattura ed Integrità Strutturale" (issues 7 - 10, 2009)

The LNCS journal Transactions on Computational Science reflects recent developments in the field of Computational Science, conceiving the field not as a mere ancillary science but rather as an innovative approach supporting many other scientific disciplines. The journal focuses on original high-quality research in the realm of computational science in parallel and distributed environments, encompassing the facilitating theoretical foundations and the applications of large-scale computations and massive data processing. It addresses researchers and practitioners in areas ranging from aerospace to biochemistry, from electronics to geosciences, from mathematics to software architecture, presenting verifiable computational methods, findings, and solutions, and enabling industrial users to apply techniques of leading-edge, large-scale, high performance computational methods.This, the 37th issue of the Transactions on Computational Science, is devoted to the area of Computer Graphics. The 9 papers included in the volume constitute extended versions of selected papers presented at the 36th Computer Graphics International Conference, CGI 2019. Topics covered include virtual reality, augmented reality, image retrieval, animation of elastoplastic material, and visualization of 360°HDR images.

The papers in this volume deal with materials science, theoretical mechanics and experimental and computational techniques at multiple scales, providing a sound base and a framework for many applications which are hitherto treated in a phenomenological sense. The basic principles are formulated of multiscale modeling strategies towards modern complex multiphase materials subjected to various types of mechanical, thermal loadings and environmental effects. The focus is on problems where mechanics is highly coupled with other concurrent physical phenomena. Attention is also focused on the historical origins of multiscale modeling and foundations of continuum mechanics currently adopted to model non-classical continua with substructure, for which internal length scales play a crucial role.

Advances in Multi-Physics and Multi-Scale Couplings in Geo-Environmental Mechanics reunites some of the most recent work from the French research group MeGe GDR (National Research Group on Multiscale and Multiphysics Couplings in Geo-Environmental Mechanics) on the theme of multi-scale and multi-physics modeling of geomaterials, with a special focus on micromechanical aspects. Its offers readers a glimpse into the current state of scientific knowledge in the field, together with the most up-to-date tools and methods of analysis available. Each chapter represents a study with a different viewpoint, alternating between phenomenological/micro-mechanically enriched and purely micromechanical approaches. Throughout the book, contributing authors will highlight advances in geomaterials modeling, while also pointing out practical implications for engineers. Topics discussed include multi-scale modeling of cohesive-less geomaterials, including multi-physical processes, but also the effects of particle breakage, large deformations on the response of the material at the specimen scale and concrete materials, together with clays as cohesive geomaterials. The book concludes by looking at some engineering problems involving larger scales. - Identifies contributions in the field of geomechanics - Focuses on multi-scale linkages at small scales - Presents numerical simulations by discrete elements and tools of homogenization or change of scale