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

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.

This book explores damage growth and fracture processes in cementitious, ceramic, polymer and metal matrix composites, integrating properties like stiffness and strength with observation at below macroscopic scale. Advances in multiscale modelling and analysis pertain directly to materials which either have a range of relevant microstructural scales, like metals, or do not have a well-defined microstructure, like cementitious or ceramic composites.

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:

The aim of this book is to review innovative physical multiscale modeling methods which numerically simulate the structure and properties of electrochemical devices for energy storage and conversion. Written by world-class experts in the field, it revisits concepts, methodologies and approaches connecting ab initio with micro-, meso- and macro-scale modeling of components and cells. It also discusses the major scientific challenges of this field, such as that of lithium-ion batteries. This book demonstrates how fuel cells and batteries can be brought together to take advantage of well-established multi-scale physical modeling methodologies to advance research in this area. This book also highlights promising capabilities of such approaches for inexpensive virtual experimentation. In recent years, electrochemical systems such as polymer electrolyte membrane fuel cells, solid oxide fuel cells, water electrolyzers, lithium-ion batteries and supercapacitors have attracted much attention due to their potential for clean energy conversion and as storage devices. This has resulted in tremendous technological progress, such as the development of new electrolytes and new engineering designs of electrode structures. However, these technologies do not yet possess all the necessary characteristics, especially in terms of cost and durability, to compete within the most attractive markets. Physical multiscale modeling approaches bridge the gap between materials’ atomistic and structural properties and the macroscopic behavior of a device. They play a crucial role in optimizing the materials and operation in real-life conditions, thereby enabling enhanced cell performance and durability at a reduced cost. This book provides a valuable resource for researchers, engineers and students interested in physical modelling, numerical simulation, electrochemistry and theoretical chemistry.

This edited volume brings together the state of the art in polymer nanocomposite theory and modeling, creating a roadmap for scientists and engineers seeking to design new advanced materials. The book opens with a review of molecular and mesoscale models predicting equilibrium and non-equilibrium nanoscale structure of hybrid materials as a function of composition and, especially, filler types. Subsequent chapters cover the methods and analyses used for describing the dynamics of nanocomposites and their mechanical and physical properties. Dedicated chapters present best practices for predicting materials properties of practical interest, including thermal and electrical conductivity, optical properties, barrier properties, and flammability. Each chapter is written by leading academic and industrial scientists working in each respective sub-field. The overview of modeling methodology combined with detailed examples of property predictions for specific systems will make this book useful for academic and industrial practitioners alike.

A systematic discussion of the fundamental principles, written by a leading contributor to the field.

Offers a review of the newest methodologies for the characterization and modelling of lightweight materials and structures Advances in Multifunctional Lightweight Structures offers a text that provides and in-depth analyses of the thermal, electrical and mechanical responses of multi-functional lightweight structures. The authors, noted experts on the topic, address the most recent and innovative methodologies for the characterization and modelling of lightweight materials and discuss various shell and plate theories. They present multifunctional materials and structures and offer detailed descriptions of the complex modelling of these structures. The text is divided into three sections that demonstrate a keen understanding and awareness for multi-functional lightweight structures by taking a unique approach. The authors explore multi-disciplinary modelling and characterization alongside benchmark problems and applications, topics that are rarely approached in this field. This important book: • Offers an analyses of the thermal, electrical and mechanical responses of multi-functional lightweight structures • Covers innovative methodologies for the characterization and modelling of lightweight materials and structures • Presents a characterization of a wide variety of novel materials • Considers multifunctional novel structures with potential applications in different high-tech industries • Includes efficient and highly accurate methodologies Written for professionals, engineers and researchers in industrial and other specialized research institutions, Advances in Multifunctional Lightweight Structures offers a much needed text to the design practices of existing engineering building services and how these methods combine with recent developments.

Filling a gap in the literature and all set to become the standard in this field, this monograph begins with a look at computational viscoelastic fluid mechanics and studies of turbulent flows of dilute polymer solutions. It then goes on discuss simulations of nanocomposites, polymerization kinetics, computational approaches for polymers and modeling polyelectrolytes. Further sections deal with tire optimization, irreversible phenomena in polymers, the hydrodynamics of artificial and bacterial flagella as well as modeling and simulation in liquid crystals. The result is invaluable reading for polymer and theoretical chemists, chemists in industry, materials scientists and plastics technologists.