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Atomistic Computer Simulations

Author: Veronika Brázdová

Publisher: John Wiley & Sons

Published: 2013-04-16

Total Pages: 291

ISBN-13: 3527671838

Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters of the simulations are essential, as well as being able to assess whether the results are correct, find and correct errors, and extract the relevant information from the results. Finally, they will know which information needs to be included in their publications. This book includes checklists for planning projects, analyzing output files, and for troubleshooting, as well as pseudo keywords and case studies. The authors provide an accompanying blog for the book with worked examples, and additional material and references: http://www.atomisticsimulations.org/.

Atomistic Modeling of Materials Failure

Author: Markus J. Buehler

Publisher: Springer Science & Business Media

Published: 2008-08-07

Total Pages: 547

ISBN-13: 0387764267

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This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.

Computer Simulations of Surfaces and Interfaces

Author: Burkhard Dünweg

Publisher: Springer Science & Business Media

Published: 2003-12-31

Total Pages: 480

ISBN-13: 9781402014642

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Proceedings of the NATO Advanced Study Institute, Albena, Bulgaria, from 9 to 20 September 2002

Computer Simulation in Chemical Physics

Author: M.P. Allen

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 522

ISBN-13: 9401116792

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Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.

Computer Simulations in Condensed Matter: From Materials to Chemical Biology

Author: Mauro Ferrario

Publisher: Springer Science & Business Media

Published: 2006-11-13

Total Pages: 717

ISBN-13: 3540352708

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This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.

Computer Modelling of Microporous Materials

Author: C.Richard A. Catlow

Publisher: Elsevier

Published: 2004-04-30

Total Pages: 303

ISBN-13: 008047229X

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Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the discovery of the versatile and exciting ranges of mesoporous materials. Computational methods have a long and successful history of application in solid state and materials science, where they are indeed established tools in modelling structural and dynamic properties of the bulk and surfaces of solids; and where they are playing an increasingly important role in understanding reactivity. Their application to zeolite science developed strongly in the 1980's, with the initial successes in modelling structure and sorption, and with emerging capability in quantum mechanical methods. The field was reviewed over ten years, since then there have been major developments in techniques and of course the power of the available hardware, which have promoted a whole range of new applications to real complex problems in the science of microporous materials. Computer Modelling of Microporous Materials aims to summarise and illustrate the current capabilities of atomistic computer modelling methods in this growing field. - Details advances in the rapidly expanding field of microporous materials - Summarises key current techniques in this type of modelling - Illustrates the current capabilities of atomistic computer modelling methods

Atomistic Simulation of Anistropic Crystal Structures at Nanoscale

Author: Jia Fu

Publisher: BoD – Books on Demand

Published: 2019-05-10

Total Pages: 180

ISBN-13: 1838802010

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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 Simulations of Dislocations

Author: Vasily Bulatov

Publisher: Oxford University Press

Published: 2006-11-02

Total Pages: 301

ISBN-13: 0198526148

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The book presents a variety of methods for computer simulations of crystal defects in the form of "numerical recipes", complete with computer codes and analysis tools. By working through numerous case studies and problems, this book provides a useful starter kit for further method development in the computational materials sciences.