Multiscale Simulation Methods for Nanomaterials

Multiscale Simulation Methods for Nanomaterials

Author: Richard B. Ross

Publisher: John Wiley & Sons

Published: 2008-02-04

Total Pages: 300

ISBN-13: 047019166X

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This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.


Multi-Scale Continuum Mechanics Modelling of Fibre-Reinforced Polymer Composites

Multi-Scale Continuum Mechanics Modelling of Fibre-Reinforced Polymer Composites

Author: Wim Van Paepegem

Publisher: Woodhead Publishing

Published: 2020-11-25

Total Pages: 766

ISBN-13: 0128189851

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Multi-scale modelling of composites is a very relevant topic in composites science. This is illustrated by the numerous sessions in the recent European and International Conferences on Composite Materials, but also by the fast developments in multi-scale modelling software tools, developed by large industrial players such as Siemens (Virtual Material Characterization toolkit and MultiMechanics virtual testing software), MSC/e-Xstream (Digimat software), Simulia (micromechanics plug-in in Abaqus), HyperSizer (Multi-scale design of composites), Altair (Altair Multiscale Designer) This book is intended to be an ideal reference on the latest advances in multi-scale modelling of fibre-reinforced polymer composites, that is accessible for both (young) researchers and end users of modelling software. We target three main groups: This book aims at a complete introduction and overview of the state-of-the-art in multi-scale modelling of composites in three axes: • ranging from prediction of homogenized elastic properties to nonlinear material behaviour • ranging from geometrical models for random packing of unidirectional fibres over meso-scale geometries for textile composites to orientation tensors for short fibre composites • ranging from damage modelling of unidirectionally reinforced composites over textile composites to short fibre-reinforced composites The book covers the three most important scales in multi-scale modelling of composites: (i) micro-scale, (ii) meso-scale and (iii) macro-scale. The nano-scale and related atomistic and molecular modelling approaches are deliberately excluded, since the book wants to focus on continuum mechanics and there are already a lot of dedicated books about polymer nanocomposites. A strong focus is put on physics-based damage modelling, in the sense that the chapters devote attention to modelling the different damage mechanisms (matrix cracking, fibre/matrix debonding, delamination, fibre fracture,...) in such a way that the underlying physics of the initiation and growth of these damage modes is respected. The book also gives room to not only discuss the finite element based approaches for multi-scale modelling, but also much faster methods that are popular in industrial software, such as Mean Field Homogenization methods (based on Mori-Tanaka and Eshelby solutions) and variational methods (shear lag theory and more advanced theories). Since the book targets a wide audience, the focus is put on the most common numerical approaches that are used in multi-scale modelling. Very specialized numerical methods like peridynamics modelling, Material Point Method, eXtended Finite Element Method (XFEM), isogeometric analysis, SPH (Smoothed Particle Hydrodynamics),... are excluded. Outline of the book The book is divided in three large parts, well balanced with each a similar number of chapters:


Computer Simulation of Polymeric Materials

Computer Simulation of Polymeric Materials

Author: Japan Association for Chemical Innovation

Publisher: Springer

Published: 2016-07-30

Total Pages: 391

ISBN-13: 9811008159

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This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced material technology," OCTA is a unique software product, available without charge, that was developed in a project funded by Japanese government. OCTA contains a series of simulation programs focused on mesoscale simulation of the soft matter COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. When mesoscale polymer simulation is performed, one may encounter many difficulties that this book will help to overcome. The book not only introduces the theoretical background and functions of each simulation engine, it also provides many examples of the practical applications of the OCTA system. Those examples include predicting mechanical properties of plastic and rubber, morphology formation of polymer blends and composites, the micelle structure of surfactants, and optical properties of polymer films. This volume is strongly recommended as a valuable resource for both academic and industrial researchers who work in polymer simulation.


Multiscale Modeling in Solid Mechanics

Multiscale Modeling in Solid Mechanics

Author: Ugo Galvanetto

Publisher: Imperial College Press

Published: 2010

Total Pages: 349

ISBN-13: 1848163088

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This unique volume presents the state of the art in the field of multiscale modeling in solid mechanics, with particular emphasis on computational approaches. For the first time, contributions from both leading experts in the field and younger promising researchers are combined to give a comprehensive description of the recently proposed techniques and the engineering problems tackled using these techniques. The book begins with a detailed introduction to the theories on which different multiscale approaches are based, with regards to linear Homogenisation as well as various nonlinear approaches. It then presents advanced applications of multiscale approaches applied to nonlinear mechanical problems. Finally, the novel topic of materials with self-similar structure is discussed. Sample Chapter(s). Chapter 1: Computational Homogenisation for Non-Linear Heterogeneous Solids (808 KB). Contents: Computational Homogenisation for Non-Linear Heterogeneous Solids (V G Kouznetsova et al.); Two-Scale Asymptotic Homogenisation-Based Finite Element Analysis of Composite Materials (Q-Z Xiao & B L Karihaloo); Multi-Scale Boundary Element Modelling of Material Degradation and Fracture (G K Sfantos & M H Aliabadi); Non-Uniform Transformation Field Analysis: A Reduced Model for Multiscale Non-Linear Problems in Solid Mechanics (J-C Michel & P Suquet); Multiscale Approach for the Thermomechanical Analysis of Hierarchical Structures (M J Lefik et al.); Recent Advances in Masonry Modelling: Micro-Modelling and Homogenisation (P B Louren o); Mechanics of Materials with Self-Similar Hierarchical Microstructure (R C Picu & M A Soare). Readership: Researchers and academics in the field of heterogeneous materials and mechanical engineering; professionals in aeronautical engineering and materials science.


Multiscale Modelling of Polymer Properties

Multiscale Modelling of Polymer Properties

Author: E. Perpète

Publisher: Elsevier

Published: 2006-11-18

Total Pages: 425

ISBN-13: 0080466737

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Modelling in polymer materials science has experienced a dramatic growth in the last two decades. Advances in modeling methodologies together with rapid growth in computational power have made it possible to address increasingly complex questions both of a fundamental and of a more applied nature.Multiscale Modelling of Polymer Properties assembles research done on modeling of polymeric materials from a hierarchical point of view, in which several methods are combined in a multilevel approach to complex polymeric materials. Contributions from academic and industrial experts are organized in two parts: the first one addresses the methodological aspects while the second one focuses on specific applications. The book aims at comprehensively assessing the current state of the field, including the strengths and shortcomings of available modelling techniques, and at identifying future needs and trends.* Several levels of approximation to the field of polymer modelling; ranging from first-principles to purely macroscopic * Contributions from both academic and industrial experts with varying fields of expertise* Assesses current state of this emerging and rapidly growing field


Multiscale Modeling and Simulation of Shock Wave-Induced Failure in Materials Science

Multiscale Modeling and Simulation of Shock Wave-Induced Failure in Materials Science

Author: Martin Oliver Steinhauser

Publisher: Springer

Published: 2018-02-24

Total Pages: 235

ISBN-13: 3658211342

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Martin Oliver Steinhauser deals with several aspects of multiscale materials modeling and simulation in applied materials research and fundamental science. He covers various multiscale modeling approaches for high-performance ceramics, biological bilayer membranes, semi-flexible polymers, and human cancer cells. He demonstrates that the physics of shock waves, i.e., the investigation of material behavior at high strain rates and of material failure, has grown to become an important interdisciplinary field of research on its own. At the same time, progress in computer hardware and software development has boosted new ideas in multiscale modeling and simulation. Hence, bridging the length and time scales in a theoretical-numerical description of materials has become a prime challenge in science and technology.


Multiscale Modeling and Simulation of Composite Materials and Structures

Multiscale Modeling and Simulation of Composite Materials and Structures

Author: Young Kwon

Publisher: Springer Science & Business Media

Published: 2007-12-04

Total Pages: 634

ISBN-13: 0387363181

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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.


Multiscale Molecular Methods in Applied Chemistry

Multiscale Molecular Methods in Applied Chemistry

Author: Barbara Kirchner

Publisher: Springer Science & Business Media

Published: 2012-01-25

Total Pages: 333

ISBN-13: 3642249671

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First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-