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Author: Richard Catlow Publisher: Springer Science & Business Media ISBN: 9400924844 Category : Science Languages : en Pages : 543
Book Description
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.
Author: Richard Catlow Publisher: Springer Science & Business Media ISBN: 9400924844 Category : Science Languages : en Pages : 543
Book Description
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.
Author: Martin Oliver Steinhauser Publisher: Springer Science & Business Media ISBN: 3540751165 Category : Science Languages : en Pages : 863
Book Description
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.
Author: Purushottam D. Gujrati Publisher: John Wiley & Sons ISBN: 9783527630264 Category : Technology & Engineering Languages : en Pages : 564
Book Description
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.
Author: Elizabeth A. Colbourn Publisher: Longman Publishing Group ISBN: Category : Science Languages : en Pages : 360
Book Description
For chemists, physicists, and students of computer simulation, provides a detailed examination of the complex problems of time and size scaling in molecular modeling and simulation. It includes not only atomistic modeling but also coarse-grained models, which allow longer time scales and therefore larger systems to be studied. Monte Carlo methods are also discussed, and have proven to be particularly powerful tools for examining a range of polymer problems. Assumes a background knowledge of synthetic polymer properties and simulation. Annotation copyright by Book News, Inc., Portland, OR
Author: Laura De Lorenzis Publisher: Springer ISBN: 9783030375201 Category : Science Languages : en Pages : 220
Book Description
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.
Author: Mauro Ferrario Publisher: Springer ISBN: 3540352848 Category : Science Languages : en Pages : 608
Book Description
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.
Author: Martin Steinhauser Publisher: Springer ISBN: 9783540844037 Category : Science Languages : en Pages : 428
Book Description
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.
Author: Hans C. Öttinger Publisher: Springer Science & Business Media ISBN: 3642582907 Category : Technology & Engineering Languages : en Pages : 384
Book Description
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/.
Author: Martin Oliver Steinhauser Publisher: Springer Science & Business Media ISBN: 3540751173 Category : Science Languages : en Pages : 432
Book Description
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.
Author: M. P. Allen Publisher: Oxford University Press ISBN: 0198803192 Category : Computers Languages : en Pages : 641
Book Description
This is the second edition of a widely used practical guide to computer simulations of liquids. The technique uses a model for the way molecules interact, to predict how large numbers of them behave in liquid state. This essential introduction to this rapidly growing field is complete with illustrative computer code.
Author: Richard Catlow
Author: Richard Catlow
Author: Martin Oliver Steinhauser
Author: Purushottam D. Gujrati
Author: Elizabeth A. Colbourn
Author: Laura De Lorenzis
Author: Mauro Ferrario
Author: Martin Steinhauser
Author: Hans C. Öttinger
Author: Martin Oliver Steinhauser
Author: M. P. Allen