Download or read book Computer Modelling of Fluids Polymers and Solids written by Richard Catlow and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 543 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Modelling techniques have developed very rapidly during the last decade, and interact with many contemporary scientific disciplines. One of the areas of greatest activity has concerned the modelling of condensed phases, including liquids solids and amorphous systems, where simulations have been used to provide insight into basic physical processes and in more recent years to make reliable predictions of the properties of the systems simulated. Indeed the predictive role of simulations is increasingly recognised both in academic and industrial contexts. Current active areas of application include topics as diverse as the viscosity of liquids, the conformation of proteins, the behaviour of hydrogen in metals, the diffusion of molecules in porous catalysts and the properties of micelles. This book, which is based on a NATO ASI held at the University of Bath, UK, from September 5th-17th, 1988, aims to give a general survey of this field, with detailed discussions both of methodologies and of applications. The earlier chapters of the book are devoted mainly to techniques and the later ones to recent simulation studies of fluids, polymers (including biological molecules) and solids. Special attention is paid to the role of interatomic potentials which are the fundamental physical input to simulations. In addition, developments in computer hardware are considered in depth, owing to the crucial role which such developments are playing in the expansion of the horizons of computer modelling studies.
Download or read book Computational Multiscale Modeling of Fluids and Solids written by Martin Oliver Steinhauser and published by Springer Science & Business Media. This book was released on 2008 with total page 863 pages. Available in PDF, EPUB and Kindle. Book excerpt: The idea of the book is to provide a comprehensive overview of computational physics methods and techniques, that are used for materials modeling on different length and time scales. Each chapter first provides an overview of the physical basic principles which are the basis for the numerical and mathematical modeling on the respective length-scale. The book includes the micro-scale, the meso-scale and the macro-scale. The chapters follow this classification. The book will explain in detail many tricks of the trade of some of the most important methods and techniques that are used to simulate materials on the perspective levels of spatial and temporal resolution. Case studies are occasionally included to further illustrate some methods or theoretical considerations. Example applications for all techniques are provided, some of which are from the author’s own contributions to some of the research areas. Methods are explained, if possible, on the basis of the original publications but also references to standard text books established in the various fields are mentioned.
Download or read book Computational Multiscale Modeling of Fluids and Solids written by Martin Oliver Steinhauser and published by Springer Science & Business Media. This book was released on 2007-10-28 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: Devastatingly simple, yet hugely effective, the concept of this timely text is to provide a comprehensive overview of computational physics methods and techniques used for materials modeling on different length and time scales. Each chapter first provides an overview of the physical basic principles which are the basis for the numerical and mathematical modeling on the respective length scale. The book includes the micro scale, the meso-scale and the macro scale.
Download or read book Modeling and Simulation in Polymers written by Purushottam D. Gujrati and published by John Wiley & Sons. This book was released on 2010-03-30 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computer Modeling in Inorganic Crystallography written by C.Richard A. Catlow and published by Elsevier. This book was released on 1997-02-03 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation techniques are now having a major impact on almost all areas of the physical and biological sciences. This book concentrates on the application of these methods to inorganic materials, including topical and industrially relevant systems including zeolites and high Tc superconductors. The central theme of the book is the use of modern simulation techniques as a structural tool in solid state science. Computer Modelling in Inorganic Crystallography describes the current range of techniques used in modeling crystal structures, and strong emphasis is given to the use of modeling in predicting new crystal structures and refining partially known structures. It also reviews new opportunities being opened up by electronic structure calculation and explains the ways in which these techniques are illuminating our knowledge of bonding in solids. Includes a thorough review of the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and electronic structure methods Highlights applications to amorphous and crystalline solids Surveys simulations of surface and defect properties of solids Discusses applications to molecular and inorganic solids
Download or read book Mechanics of Solid Polymers written by Jorgen S Bergstrom and published by William Andrew. This book was released on 2015-07-11 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: Very few polymer mechanics problems are solved with only pen and paper today, and virtually all academic research and industrial work relies heavily on finite element simulations and specialized computer software. Introducing and demonstrating the utility of computational tools and simulations, Mechanics of Solid Polymers provides a modern view of how solid polymers behave, how they can be experimentally characterized, and how to predict their behavior in different load environments. Reflecting the significant progress made in the understanding of polymer behaviour over the last two decades, this book will discuss recent developments and compare them to classical theories. The book shows how best to make use of commercially available finite element software to solve polymer mechanics problems, introducing readers to the current state of the art in predicting failure using a combination of experiment and computational techniques. Case studies and example Matlab code are also included. As industry and academia are increasingly reliant on advanced computational mechanics software to implement sophisticated constitutive models – and authoritative information is hard to find in one place - this book provides engineers with what they need to know to make best use of the technology available. Helps professionals deploy the latest experimental polymer testing methods to assess suitability for applications Discusses material models for different polymer types Shows how to best make use of available finite element software to model polymer behaviour, and includes case studies and example code to help engineers and researchers apply it to their work
Download or read book Modeling in Engineering Using Innovative Numerical Methods for Solids and Fluids written by Laura De Lorenzis and published by Springer Nature. This book was released on 2020-02-08 with total page 225 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book examines innovative numerical methods for computational solid and fluid mechanics that can be used to model complex problems in engineering. It also presents innovative and promising simulation methods, including the fundamentals of these methods, as well as advanced topics and complex applications. Further, the book explores how numerical simulations can significantly reduce the number of time-consuming and expensive experiments required, and can support engineering decisions by providing data that would be very difficult, if not impossible, to obtain experimentally. It also includes chapters covering topics such as particle methods addressing particle-based materials and numerical methods that are based on discrete element formulations; fictitious domain methods; phase field models; computational fluid dynamics based on modern finite volume schemes; hybridizable discontinuous Galerkin methods; and non-intrusive coupling methods for structural models.
Download or read book Computer Simulation in Chemical Physics written by M. P. Allen and published by Springer Science & Business Media. This book was released on 1993 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of a NATO ASI held near Alghero, Italy in September 1992. The school focused on recent progress in applying the methods of computer simulation to problems in chemical physics. The 14 lectures address topics including the molecular dynamics method, advanced Monte Carlo techniques, thermodynamic constraints, computer simulations in the Gibbs ensemble, effective pair potentials and beyond, first principles molecular dynamics, computer simulation methods for nonadiabatic dynamics in condensed systems, long length- scale aspects of self organization phenomena, computer simulation of polymers, computer simulation of surfactants, parallel computing and molecular dynamics simulations, and scientific visualization--a user view. Annotation copyright by Book News, Inc., Portland, OR
Download or read book Observation Prediction and Simulation of Phase Transitions in Complex Fluids written by Marc Baus and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 669 pages. Available in PDF, EPUB and Kindle. Book excerpt: Observation, Prediction and Simulation of Phase Transitions in Complex Fluids presents an overview of the phase transitions that occur in a variety of soft-matter systems: colloidal suspensions of spherical or rod-like particles and their mixtures, directed polymers and polymer blends, colloid--polymer mixtures, and liquid-forming mesogens. This modern and fascinating branch of condensed matter physics is presented from three complementary viewpoints. The first section, written by experimentalists, emphasises the observation of basic phenomena (by light scattering, for example). The second section, written by theoreticians, focuses on the necessary theoretical tools (density functional theory, path integrals, free energy expansions). The third section is devoted to the results of modern simulation techniques (Gibbs ensemble, free energy calculations, configurational bias Monte Carlo). The interplay between the disciplines is clearly illustrated. For all those interested in modern research in equilibrium statistical mechanics.
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: · Transition path sampling and diffusive barrier crossing to simulaterare events · Dissipative particle dynamic as a course-grained simulation technique · Novel schemes to compute the long-ranged forces · Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations · Multiple-time step algorithms as an alternative for constraints · Defects in solids · The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules · Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Download or read book Electronic Materials The Oligomer Approach written by Klaus Müllen and published by John Wiley & Sons. This book was released on 2008-11-20 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electroactive oligomers form an important class of advanced materials for the development of new devices such as thin-film, flexible batteries; semiconductors; large-area optical displays; and sensors. In addition, the study of oligomeric model compounds is an essential prerequisite for understanding and developing polymers for electronics and optoelectronics applications. Written and edited by leading scientists in the field, this applications-oriented handbook represents the first comprehensive, systematic study of electroactive oligomeric materials. Special emphasis is placed on a critical review of the literature; relevant materials and technical data are collected in tables throughout. Includes - materials synthesis - structure--property relationship as a function of chain-length - applications in optics and electronics - oligomers as models for polymers - the role of oligomers in tomorrow's technology? Electronic Materials - The Oligomer Approach offers a stimulating combination of basic concepts and practical applications. It is sure to become a standard reference source that no-one working in the field can do without.
Download or read book Stability of Materials written by A. Gonis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Engineering materials with desirable physical and technological properties requires understanding and predictive capability of materials behavior under varying external conditions, such as temperature and pressure. This immediately brings one face to face with the fundamental difficulty of establishing a connection between materials behavior at a microscopic level, where understanding is to be sought, and macroscopic behavior which needs to be predicted. Bridging the corresponding gap in length scales that separates the ends of this spectrum has been a goal intensely pursued by theoretical physicists, experimentalists, and metallurgists alike. Traditionally, the search for methods to bridge the length scale gap and to gain the needed predictive capability of materials properties has been conducted largely on a trial and error basis, guided by the skill of the metallurgist, large volumes of experimental data, and often ad hoc semi phenomenological models. This situation has persisted almost to this day, and it is only recently that significant changes have begun to take place. These changes have been brought about by a number of developments, some of long standing, others of more recent vintage.
Download or read book Condensed Matter Physics Aspects Of Electrochemistry Proceedings Of The Conference written by Mario P Tosi and published by World Scientific. This book was released on 1991-09-30 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume of proceedings contains contributions which provide an overview of theoretical electrochemistry from a condensed matter physics point of view. Main attention is focused on developments in the theory of liquids and solutions, structure, adsorption and electric and optical properties of the electrochemical interface, kinetics of charge transfer reactions, fractal and superconducting electrodes, solar energy conversion and power sources.
Download or read book Structure Property Relationships in Surface Modified Ceramics written by C.J. McHargue and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 517 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of ion beams for the modification of the structure and properties of the near-surface region of ceramics began in earnest in the early 19805. Since the mechanical properties of such materials are dominated by surface flaws and the surface stress state, the use of surface modification tech niques would appear to be an obvious application. As is often the case in research and development, most of the initial studies can be characterized as cataloging the response of various ceramic materials to a range of ion beam treatments. The systematic study of material and ion beam parameters is well underway and we are now designing experiments to provide specific information about the processing parameter - structure-property rela tionships. This NATO-Advanced Study Institute was convened in order to assess our current state of knowledge in this field, to identify opportunities and needs for further research, and to identify the potential of such processes for technological application. It became apparent that this class of inorganic compounds, loosely termed ceramics, presents many challenges to the understanding of ion-solid inter actions, the relationships among ion-beam parameters, materials parameters, and the resulting structures, as well as relationships between structure and properties. In many instances, this understanding will represent a major extension of that learned from the study of metals and semiconductors.
Download or read book Computer Simulations in Condensed Matter From Materials to Chemical Biology Volume 2 written by Mauro Ferrario and published by Springer. This book was released on 2007-04-16 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.
Download or read book Intermolecular Forces written by Pierre L. Huyskens and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 490 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of intermolecular forces began over one hundred years ago in 1873 with the famous thesis of van der Waals. In recent decades, knowledge of this field has expanded due to intensive research into both its theoretical and the experimental aspects. This is particularly true for the type of very strong cohesive force stressed in 1920 by Latimer and Rodebush: the hydrogen bond, a phenomenon already outlined in 1912 by Moore and Winemill. Hydrogen bonds exert a profound influence on most of the physical and chemical properties of the materials in which they are formed. Not only do they govern viscosity and electrical conductivity, they also intervene in the chemical reaction path which determines the kinetics of chemical processes. The properties of chemical substances depend to a large extent on intermolecular forces. In spite of this fundamental fact, too little attention is given to these properties both in research and in university teaching. For instance, in the field of pharmaceutical research, about 13000 compounds need to be studied in order to find a single new product that can be successfully marketed. The recognition of the need to optimize industrial research efficiency has led to a growing interest in promoting the study of inter molecular forces. Rising salary costs in industry have encou raged an interest in theoretical ideas which will lead to tailor made materials.
Download or read book Stochastic Processes in Polymeric Fluids written by Hans C. Öttinger and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book consists of two strongly interweaved parts: the mathematical theory of stochastic processes and its applications to molecular theories of polymeric fluids. The comprehensive mathematical background provided in the first section will be equally useful in many other branches of engineering and the natural sciences. The second part provides readers with a more direct understanding of polymer dynamics, allowing them to identify exactly solvable models more easily, and to develop efficient computer simulation algorithms in a straightforward manner. In view of the examples and applications to problems taken from the front line of science, this volume may be used both as a basic textbook or as a reference book. Program examples written in FORTRAN are available via ftp from ftp.springer.de/pub/chemistry/polysim/.
