Extending Length And Time Scales Of Ab Initio Molecular Dynamics Simulations
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Bridging The Time Scales
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Author : Peter Nielaba
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-10-13
Bridging The Time Scales written by Peter Nielaba and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-13 with Science categories.
The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques. As progress is coming more through refined simulation methods than from increased computer power, this volume is intended as both an introduction and a review of all relevant modern methods that will shape molecular simulation in the forthcoming decade. Written as a set of tutorial reviews, the book will be of use to specialists and nonspecialists alike.
Extending Length And Time Scales Of Ab Initio Molecular Dynamics Simulations
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Author : Joost Vande Vondele
language : en
Publisher:
Release Date : 2001
Extending Length And Time Scales Of Ab Initio Molecular Dynamics Simulations written by Joost Vande Vondele and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with categories.
Multiscale Modelling And Simulation
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Author : Sabine Attinger
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Multiscale Modelling And Simulation written by Sabine Attinger and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.
In August 2003, ETHZ Computational Laboratory (CoLab), together with the Swiss Center for Scientific Computing in Manno and the Universit della Svizzera Italiana (USI), organized the Summer School in "Multiscale Modelling and Simulation" in Lugano, Switzerland. This summer school brought together experts in different disciplines to exchange ideas on how to link methodologies on different scales. Relevant examples of practical interest include: structural analysis of materials, flow through porous media, turbulent transport in high Reynolds number flows, large-scale molecular dynamic simulations, ab-initio physics and chemistry, and a multitude of others. Though multiple scale models are not new, the topic has recently taken on a new sense of urgency. A number of hybrid approaches are now created in which ideas coming from distinct disciplines or modelling approaches are unified to produce new and computationally efficient techniques
Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2023-07-13
Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-13 with Science categories.
Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition's publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. - Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results - Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields - Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning
Handbook Of Pyrrolidone And Caprolactam Based Materials 6 Volume Set
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Author : Osama M. Musa
language : en
Publisher: John Wiley & Sons
Release Date : 2021-07-06
Handbook Of Pyrrolidone And Caprolactam Based Materials 6 Volume Set written by Osama M. Musa and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-07-06 with Science categories.
HANDBOOK OF PYRROLIDONE AND CAPROLACTAM BASED MATERIALS Brings together, for the first time, a comprehensive review of all aspects of pyrrolidone- and caprolactam-based materials This comprehensive, six-volume set describes the broad technical universe of γ- and ε- lactams, reviewing in-depth the chemistry of the small lactam-based molecules, uncovering their unique properties and showing how they have enabled a myriad of commercially important applications. From synthesis, through production and into applications, this extensive work targets significant and recent trends in γ- and ε-lactam science and technology and addresses all key aspects of pyrrolidone- and caprolactam-based materials to produce a definitive overview of the field. Handbook of Pyrrolidone and Caprolactam Based Materials provides a detailed and modern portrait of the impact of pyrrolidone- and caprolactam-based materials on the world, as well as potential future possibilities. Volume One presents the chemistry of small lactam-based molecules and uncovers their unique properties. Volume Two covers polymeric materials, including polyvinyl pyrrolidone and polyvinyl caprolactam, and reviews homopolymerization, copolymerization, controlled radical polymermization and acrylate based pyrrolidone polymerizations. Volume Three examines the physical chemistry and molecular interactions of pyrrolidone and caprolactam based materials. Volume Four expands upon the characterization theme from the third volume, and includes detailed discussions of nuclear magnetic resonance (NMR) and Fourier transform-infrared (FT-IR) spectroscopy, thermal and mechanical properties, and imaging techniques. Volume Five explores pharmaceutical applications in both ingredients and materials, as well as the antimicrobial properties and applications of pyrrolidone and caprolactam-based materials, and their toxicology. Volume Six covers personal and home care, skin care, transdermal applications and wound care, oral care, adhesion related applications and digital applications such as inkjet technology. Handbook of Pyrrolidone and Caprolactam Based Materials will appeal to industrial scientists and engineers interested in polymer development and manufacturing. It will also benefit academic researchers working in the fields of chemistry, materials science, and chemical and process engineering.
Morphological Organization In Epitaxial Growth And Removal
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Author : Max G Lagally
language : en
Publisher: World Scientific
Release Date : 1999-01-29
Morphological Organization In Epitaxial Growth And Removal written by Max G Lagally and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-01-29 with Science categories.
This book provides a critical assessment of the current status and the likely future directions of thin-film growth, an area of exceptional technological importance. Its emphasis is on descriptions of the atomic-scale mechanisms controlling the dynamics and thermodynamics of the morphological evolution of the growth front of thin films in diverse systems of fundamental and technological significance. The book covers most of the original and important conceptual developments made in the 1990s. The articles, written by leading experts, are arranged in five major categories — the theoretical basis, semiconductor-on-semiconductor growth, metal-on-metal growth, metal-on-semiconductor growth, and removal as the inverse process of growth. This book, the only one of its kind in this decade, will prove to be an indispensable reference source for active researchers, those having peripheral interest, and graduate students starting out in the field.
Predictive Simulation Of Semiconductor Processing
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Author : Jarek Dabrowski
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
Predictive Simulation Of Semiconductor Processing written by Jarek Dabrowski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Technology & Engineering categories.
Predictive Simulation of Semiconductor Processing enables researchers and developers to extend the scaling range of semiconductor devices beyond the parameter range of empirical research. It requires a thorough understanding of the basic mechanisms employed in device fabrication, such as diffusion, ion implantation, epitaxy, defect formation and annealing, and contamination. This book presents an in-depth discussion of our current understanding of key processes and identifies areas that require further work in order to achieve the goal of a comprehensive, predictive process simulation tool.
Proceedings
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Author : John von Neumann-Institut für Computing
language : en
Publisher: Forschungszentrum Jülich
Release Date : 2012
Proceedings written by John von Neumann-Institut für Computing and has been published by Forschungszentrum Jülich this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with categories.
Novel Methods In Soft Matter Simulations
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Author : Mikko Karttunen
language : en
Publisher: Springer Science & Business Media
Release Date : 2004-03-15
Novel Methods In Soft Matter Simulations written by Mikko Karttunen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-03-15 with Science categories.
Soft matter and biological systems pose many challenges for theoretical, experimental and computational research. From the computational point of view, these many-body sytems cover variations in relevant time and length scales over many orders of magnitude. Indeed, the macroscopic properties of materials and complex fluids are ultimately to be deduced from the dynamics of the microsopic, molecular level. In these lectures, internationally renowned experts offer a tutorial presentation of novel approaches for bridging these space and time scales in realistic simulations. This volume addresses graduate students and nonspecialist researchers from related areas seeking a high-level but accessible introduction to the state of the art in soft matter simulations.
Ab Initio Molecular Dynamics
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Author : Dominik Marx
language : en
Publisher: Cambridge University Press
Release Date : 2009-04-30
Ab Initio Molecular Dynamics written by Dominik Marx and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-04-30 with Science categories.
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.