Multiscale Modelling Methods For Applications In Materials Science

Multiscale materials modelling offers an integrated approach to modelling material behaviour across a range of scales from the electronic, atomic and microstructural up to the component level. As a result, it provides valuable new insights into complex structures and their properties, opening the way to develop new, multi-functional materials together with improved process and product designs. Multiscale materials modelling summarises some of the key techniques and their applications. The various chapters cover the spectrum of scales in modelling methodologies, including electronic structure calculations, mesoscale and continuum modelling. The book covers such themes as dislocation behaviour and plasticity as well as the modelling of structural materials such as metals, polymers and ceramics. With its distinguished editor and international team of contributors, Multiscale materials modelling is a valuable reference for both the modelling community and those in industry wanting to know more about how multiscale materials modelling can help optimise product and process design. Reviews the principles and applications of mult-scale materials modelling Covers themes such as dislocation behaviour and plasticity and the modelling of structural materials Examines the spectrum of scales in modelling methodologies, including electronic structure calculations, mesoscale and continuum modelling

This volume covers the recent advances and research on the modeling and simulation of materials. The primary aim is to take the reader through the mathematical analysis to the theories of electricity and magnetism using multiscale modelling, covering a variety of numerical methods such as finite difference time domain (FDTD), finite element method (FEM) and method of moments. The book also introduces the multiscale Green’s function (GF) method for static and dynamic modelling and simulation results of modern advanced nanomaterials, particularly the two-dimensional (2D) materials. This book will be of interest to researchers and industry professionals working on advanced materials.

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.

The Institute for Mathematical Sciences at the National University of Singapore hosted a two-month research program on "Mathematical Theory and Numerical Methods for Computational Materials Simulation and Design" from 1 July to 31 August 2009. As an important part of the program, tutorials and special lectures were given by leading experts in the fields for participating graduate students and junior researchers. This invaluable volume collects four expanded lecture notes with self-contained tutorials. They cover a number of aspects on multiscale modeling, analysis and simulations for problems arising from materials science including some critical components in computational prediction of materials properties such as the multiscale properties of complex materials, properties of defects, interfaces and material microstructures under different conditions, critical issues in developing efficient numerical methods and analytic frameworks for complex and multiscale materials models. This volume serves to inspire graduate students and researchers who choose to embark into original research work in these fields.

Addresses the very topical, crucial and original subject of parameter identification and optimization within multiscale modeling methods Multiscale Modelling and Optimization of Materials and Structures presents an important and challenging area of research that enables the design of new materials and structures with better quality, strength and performance parameters as well as the creation of reliable models that take into account structural, material and topological properties at different scales. The authors’ approach is four-fold; 1) the basic principles of micro and nano scale modeling techniques; 2) the connection of micro and/or nano scale models with macro simulation software; 3) optimization development in the framework of multiscale engineering and the solution of identification problems; 4) the computer science techniques used in this model and advice for scientists interested in developing their own models and software for multiscale analysis and optimization. The authors present several approaches such as the bridging and homogenization methods, as well as the general formulation of complex optimization and identification problems in multiscale modelling. They apply global optimization algorithms based on robust bioinspired algorithms, proposing parallel and multi-subpopulation approaches in order to speed-up computations, and discuss several numerical examples of multiscale modeling, optimization and identification of composite and functionally graded engineering materials and bone tissues. Multiscale Modelling and Optimization of Materials and Structures is thereby a valuable source of information for young scientists and students looking to develop their own models, write their own computer programs and implement them into simulation systems. Describes micro and nano scale models developed by the authors along with case studies of analysis and optimization Discusses the problems of computing costs, efficiency of information transfer, effective use of the computer memory and several other aspects of development of multiscale models Includes real physical, chemical and experimental studies with modern experimental techniques Provides a valuable source of information for young scientists and students looking to develop their own models, write their own computer programs, and implement them into simulation systems.

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

This book presents a unique combination of chapters that together provide a practical introduction to multiscale modeling applied to nanoscale materials mechanics. The goal of this book is to present a balanced treatment of both the theory of the methodology, as well as some practical aspects of conducting the simulations and models. The first half of the book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale. Included in this set of methods are several different concurrent multiscale methods for bridging time and length scales applicable to mechanics at the nanoscale regime. The second half of the book presents a range of case studies from a varied selection of research groups focusing either on a the application of multiscale modeling to a specific nanomaterial, or novel analysis techniques aimed at exploring nanomechanics. Readers are also directed to helpful sites and other resources throughout the book where the simulation codes and methodologies discussed herein can be accessed. Emphasis on the practicality of the detailed techniques is especially felt in the latter half of the book, which is dedicated to specific examples to study nanomechanics and multiscale materials behavior. An instructive avenue for learning how to effectively apply these simulation tools to solve nanomechanics problems is to study previous endeavors. Therefore, each chapter is written by a unique team of experts who have used multiscale materials modeling to solve a practical nanomechanics problem. These chapters provide an extensive picture of the multiscale materials landscape from problem statement through the final results and outlook, providing readers with a roadmap for incorporating these techniques into their own research.