Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.
Computer simulation of systems has become an important tool in scientific research and engineering design, including the simulation of systems through the motion of their constituent particles. Important examples of this are the motion of stars in galaxies, ions in hot gas plasmas, electrons in semiconductor devices, and atoms in solids and liquids. The behavior of the system is studied by programming into the computer a model of the system and then performing experiments with this model. New scientific insight is obtained by observing such computer experiments, often for controlled conditions that are not accessible in the laboratory. Computer Simulation using Particles deals with the simulation of systems by following the motion of their constituent particles. This book provides an introduction to simulation using particles based on the NGP, CIC, and P3M algorithms and the programming principles that assist with the preparations of large simulation programs based on the OLYMPUS methodology. It also includes case study examples in the fields of astrophysics, plasmas, semiconductors, and ionic solids as well as more detailed mathematical treatment of the models, such as their errors, dispersion, and optimization. This resource will help you understand how engineering design can be assisted by the ability to predict performance using the computer model before embarking on costly and time-consuming manufacture.
This new edition of Nanoindentation includes a dedicated chapter on thin films, new material on dynamic analysis and creep, accounts of recent research, and three new appendices on nonlinear least squares fitting, frequently asked questions, and specifications for a nanoindentation instrument. Nanoindentation Second Edition is intended for those who are entering the field for the first time and to act as a reference for those already conversant with the technique.
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. - Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs - Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites - Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems
The study and application of composite materials are a truly interdisciplinary endeavour that has been enriched by contributions from chemistry, physics, materials science, mechanics and manufacturing engineering. The understanding of the interface (or interphase) in composites is the central point of this interdisciplinary effort. From the early development of composite materials of various nature, the optimization of the interface has been of major importance. While there are many reference books available on composite materials, few of them deal specifically with the science and mechanics of the interface of fiber reinforced composites. Further, many recent advances devoted solely to research in composite interfaces have been scattered in a variety of published literature and have yet to be assembled in a readily accessible form. To this end this book is an attempt to bring together recent developments in the field, both from the materials science and mechanics perspective, in a single convenient volume.The central theme of the book is tailoring the interface properties to optimise the mechanical peformance and structural integrity of composites with enhanced strength/stiffness and fracture toughness (or specific fracture resistance). It deals mainly with interfaces in advanced composites made from high performance fibers, such as glass, carbon, aramid, ultra high modulus polyethylene and some inorganic (e.g. B/W, A12O3, SiC) fibers, and matrix materials encompassing polymers, metals/alloys and ceramics. The book is intended to provide a comprehensive treatment of composite interfaces in such a way that it should be of interest to materials scientists, technologists and practising engineers, as well as graduate students and their supervisors in advanced composites. We hope that this book will also serve as a valuable source of reference to all those involved in the design and research of composite interfaces.The book contains eight chapters of discussions on microstructure-property relationships with underlying fundamental mechanics principles. In Chapter 1, an introduction is given to the nature and definition of interfaces in fiber reinforced composites. Chapter 2 is devoted to the mechanisms of adhesion which are specific to each fiber-matrix system, and the physio-chemical characterization of the interface with regard to the origin of adhesion. The experimental techniques that have been developed to assess the fiber-matrix interface bond quality on a microscopic scale are presented in Chapter 3, along with the techniques of measuring interlaminar/intralaminar strengths and fracture toughness using bulk composite laminates. The applicability and limitations associated with loading geometry and interpretation of test data are compared. Chapter 4 presents comprehensive theoretical analyses based on shear-lag models of the single fiber composite tests, with particular interest being placed on the interface debond process and the nature of the fiber-matrix interfacial bonding. Chapter 5 is devoted to reviewing current techniques of fiber surface treatments which have been devised to improve the bond strength and the fiber-matrix compatibility/stability during the manufacturing processes of composites. The micro-failure mechanisms and their associated theories of fracture toughness of composites are discussed in Chapter 6. The roles of the interface and its effects on the mechanical performance of fiber composites are addressed from several viewpoints. Recent research efforts to augment the transverse and interlaminar fracture toughness by means of controlled interfaces are presented in Chapters 7 and 8.
"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.
This book fills a gap by presenting our current knowledge and understanding of continuum-based concepts behind computational methods used for microstructure and process simulation of engineering materials above the atomic scale. The volume provides an excellent overview on the different methods, comparing the different methods in terms of their respective particular weaknesses and advantages. This trains readers to identify appropriate approaches to the new challenges that emerge every day in this exciting domain. Divided into three main parts, the first is a basic overview covering fundamental key methods in the field of continuum scale materials simulation. The second one then goes on to look at applications of these methods to the prediction of microstructures, dealing with explicit simulation examples, while the third part discusses example applications in the field of process simulation. By presenting a spectrum of different computational approaches to materials, the book aims to initiate the development of corresponding virtual laboratories in the industry in which these methods are exploited. As such, it addresses graduates and undergraduates, lecturers, materials scientists and engineers, physicists, biologists, chemists, mathematicians, and mechanical engineers.
Written by the leading experts in computational materials science, this handy reference concisely reviews the most important aspects of plasticity modeling: constitutive laws, phase transformations, texture methods, continuum approaches and damage mechanisms. As a result, it provides the knowledge needed to avoid failures in critical systems udner mechanical load. With its various application examples to micro- and macrostructure mechanics, this is an invaluable resource for mechanical engineers as well as for researchers wanting to improve on this method and extend its outreach.
