Atomistic Computer Simulations

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Atomistic Computer Simulations

Author : Veronika Brázdová
Publisher : John Wiley & Sons
ISBN 13 : 3527671838
Total Pages : 291 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Atomistic Computer Simulations by : Veronika Brázdová

Download or read book Atomistic Computer Simulations written by Veronika Brázdová and published by John Wiley & Sons. This book was released on 2013-04-16 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Simulations of Glasses

Author : Jincheng Du
Publisher : John Wiley & Sons
ISBN 13 : 1118939069
Total Pages : 564 pages
Book Rating : 4.1/5 (189 download)

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Book Synopsis Atomistic Simulations of Glasses by : Jincheng Du

Download or read book Atomistic Simulations of Glasses written by Jincheng Du and published by John Wiley & Sons. This book was released on 2022-04-05 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: A complete reference to computer simulations of inorganic glass materials In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems. The authors describe simulations of silica, silicate, aluminosilicate, borosilicate, phosphate, halide and oxyhalide glasses with up-to-date information and explore the challenges faced by researchers when dealing with these systems. Both classical and ab initio methods are examined and comparison with experimental structural and property data provided. Simulations of glass surfaces and surface-water reactions are also covered. Atomistic Simulations of Glasses includes multiple case studies and addresses a variety of applications of simulation, from elucidating the structure and properties of glasses for optical, electronic, architecture applications to high technology fields such as flat panel displays, nuclear waste disposal, and biomedicine. The book also includes: A thorough introduction to the fundamentals of atomistic simulations, including classical, ab initio, Reverse Monte Carlo simulation and topological constraint theory methods Important ingredients for simulations such as interatomic potential development, structural analysis methods, and property calculations are covered Comprehensive explorations of the applications of atomistic simulations in glass research, including the history of atomistic simulations of glasses Practical discussions of rare earth and transition metal-containing glasses, as well as halide and oxyhalide glasses In-depth examinations of glass surfaces and silicate glass-water interactions Perfect for glass, ceramic, and materials scientists and engineers, as well as physical, inorganic, and computational chemists, Atomistic Simulations of Glasses: Fundamentals and Applications is also an ideal resource for condensed matter and solid-state physicists, mechanical and civil engineers, and those working with bioactive glasses. Graduate students, postdocs, senior undergraduate students, and others who intend to enter the field of simulations of glasses would also find the book highly valuable.

Computer Simulations of Surfaces and Interfaces

Author : Burkhard Dünweg
Publisher : Springer Science & Business Media
ISBN 13 : 9781402014642
Total Pages : 480 pages
Book Rating : 4.0/5 (146 download)

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Book Synopsis Computer Simulations of Surfaces and Interfaces by : Burkhard Dünweg

Download or read book Computer Simulations of Surfaces and Interfaces written by Burkhard Dünweg and published by Springer Science & Business Media. This book was released on 2003-12-31 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
ISBN 13 : 9401116792
Total Pages : 522 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Computer Simulation in Chemical Physics by : M.P. Allen

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 2012-12-06 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Molecular Mechanisms in Materials

Author : Sidney Yip
Publisher : MIT Press
ISBN 13 : 0262374951
Total Pages : 287 pages
Book Rating : 4.2/5 (623 download)

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Book Synopsis Molecular Mechanisms in Materials by : Sidney Yip

Download or read book Molecular Mechanisms in Materials written by Sidney Yip and published by MIT Press. This book was released on 2023-10-24 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: A student-oriented introduction to understanding mechanisms at the atomistic level controlling macroscopic materials phenomena through molecular dynamics simulations. Machine-learning-based computation in materials innovation, performance optimization, and sustainability offers exciting opportunities at the mesoscale research frontier. Molecular Mechanisms in Materials presents research findings and insights about material behavior at the molecular level and its impact on macroscopic properties. The book’s fifteen essays represent author Sidney Yip’s work in atomistic modeling and materials simulation over more than five decades. The phenomena are grouped into five basic types: fluctuations in simple fluids, crystal melting, plasticity and fracture, glassy relaxations, and amorphous rheology, all focused on molecular mechanisms in base materials. The organizing principle of Molecular Mechanisms in Materials is multiscale modeling and simulation, where conceptual models and simulation techniques are linked across the micro-to-macro length and time scales to control the outcome of specific materials processes. Each essay addresses a specific standalone topic of materials phenomena while also recognizing the larger context of materials science and technology. Individual case studies serve both as standalone essays and companion pieces to each other. Indeed, the global transformation of science and technology is well underway: in his epilogue, Yip discusses the potential of artificial intelligence and machine learning to enhance future materials for societal benefits in the face of global challenges such as climate change, energy sustainability, infrastructure renewal, and nuclear arms control.

Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2

Author : Mauro Ferrario
Publisher : Springer
ISBN 13 : 3540352848
Total Pages : 608 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 by : Mauro Ferrario

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.

Atomistic Computer Simulations of the Molecular Structure, Thermodynamics, and Dynamics of Glassy Polymers at Interfaces

Author : Kevin Francis Mansfield
Publisher :
ISBN 13 :
Total Pages : 570 pages
Book Rating : 4.:/5 (33 download)

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Book Synopsis Atomistic Computer Simulations of the Molecular Structure, Thermodynamics, and Dynamics of Glassy Polymers at Interfaces by : Kevin Francis Mansfield

Download or read book Atomistic Computer Simulations of the Molecular Structure, Thermodynamics, and Dynamics of Glassy Polymers at Interfaces written by Kevin Francis Mansfield and published by . This book was released on 1991 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computer Simulations of Dislocations

Author : Vasily Bulatov
Publisher : Oxford University Press
ISBN 13 : 0198526148
Total Pages : 301 pages
Book Rating : 4.1/5 (985 download)

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Book Synopsis Computer Simulations of Dislocations by : Vasily Bulatov

Download or read book Computer Simulations of Dislocations written by Vasily Bulatov and published by Oxford University Press. This book was released on 2006-11-02 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Atomistic Simulation Of Quantum Transport In Nanoelectronic Devices (With Cd-rom)

Author : Yu Zhu
Publisher : World Scientific
ISBN 13 : 9813141441
Total Pages : 436 pages
Book Rating : 4.8/5 (131 download)

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Book Synopsis Atomistic Simulation Of Quantum Transport In Nanoelectronic Devices (With Cd-rom) by : Yu Zhu

Download or read book Atomistic Simulation Of Quantum Transport In Nanoelectronic Devices (With Cd-rom) written by Yu Zhu and published by World Scientific. This book was released on 2016-05-20 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational nanoelectronics is an emerging multi-disciplinary field covering condensed matter physics, applied mathematics, computer science, and electronic engineering. In recent decades, a few state-of-the-art software packages have been developed to carry out first-principle atomistic device simulations. Nevertheless those packages are either black boxes (commercial codes) or accessible only to very limited users (private research codes). The purpose of this book is to open one of the commercial black boxes, and to demonstrate the complete procedure from theoretical derivation, to numerical implementation, all the way to device simulation. Meanwhile the affiliated source code constitutes an open platform for new researchers. This is the first book of its kind. We hope the book will make a modest contribution to the field of computational nanoelectronics.

Computer Simulation in Materials Science

Author : H.O. Kirchner
Publisher : Springer
ISBN 13 :
Total Pages : 624 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Computer Simulation in Materials Science by : H.O. Kirchner

Download or read book Computer Simulation in Materials Science written by H.O. Kirchner and published by Springer. This book was released on 1996-01-31 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: For decades to come, the limits to computing power will not allow atomistic simulations of macroscopic specimens. Simulations can only be performed on various scales (nano, meso, micro and macro) using the input provided by simulations (or data) on the next smaller scale. The resulting hierarchy has been the focus of many seminars and lectures. Necessarily, special emphasis has been placed on mesoscopic simulations, bridging the gaps between nano (atomic) and micro space and time scales. The contributors to Computer Simulation in Materials Science consider both fundamental problems and applications. Papers on the evolution of morphological patterns in phase transformations and plastic deformation, irradiation effects, mass transport and mechanical properties of materials in general highlight what has already been achieved. It is concluded that computer simulations must be based on realistic and efficient models: the fundamental equations controlling the dynamical evolution of microstructures, stochastic field kinetic models, being a case in point. The mesoscopic approach has proved particularly effective in plastic deformation and work hardening. On the mesoscopic scale, the contributions made to the deformation of polycrystals and localized plastic flow show the importance of computing power in ongoing and future research.

Advances in the Computer Simulatons of Liquid Crystals

Author : Paolo Pasini
Publisher : Springer Science & Business Media
ISBN 13 : 9401142254
Total Pages : 435 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Advances in the Computer Simulatons of Liquid Crystals by : Paolo Pasini

Download or read book Advances in the Computer Simulatons of Liquid Crystals written by Paolo Pasini and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulations provide an essential set of tools for understanding the macroscopic properties of liquid crystals and of their phase transitions in terms of molecular models. While simulations of liquid crystals are based on the same general Monte Carlo and molecular dynamics techniques as are used for other fluids, they present a number of specific problems and peculiarities connected to the intrinsic properties of these mesophases. The field of computer simulations of anisotropic fluids is interdisciplinary and is evolving very rapidly. The present volume covers a variety of techniques and model systems, from lattices to hard particle and Gay-Berne to atomistic, for thermotropics, lyotropics, and some biologically interesting liquid crystals. Contributions are written by an excellent panel of international lecturers and provides a timely account of the techniques and problems in the field.

Atomistic Simulation of Anistropic Crystal Structures at Nanoscale

Author : Jia Fu
Publisher : BoD – Books on Demand
ISBN 13 : 1838802010
Total Pages : 180 pages
Book Rating : 4.8/5 (388 download)

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Book Synopsis Atomistic Simulation of Anistropic Crystal Structures at Nanoscale by : Jia Fu

Download or read book Atomistic Simulation of Anistropic Crystal Structures at Nanoscale written by Jia Fu and published by BoD – Books on Demand. This book was released on 2019-05-10 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Molecular Dynamics Simulation

Author : Giovanni Ciccotti
Publisher : MDPI
ISBN 13 : 3906980650
Total Pages : 627 pages
Book Rating : 4.9/5 (69 download)

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Book Synopsis Molecular Dynamics Simulation by : Giovanni Ciccotti

Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy

Computer Simulation Methods in Theoretical Physics

Author : Dieter W. Heermann
Publisher : Springer Science & Business Media
ISBN 13 : 3642754481
Total Pages : 152 pages
Book Rating : 4.6/5 (427 download)

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Book Synopsis Computer Simulation Methods in Theoretical Physics by : Dieter W. Heermann

Download or read book Computer Simulation Methods in Theoretical Physics written by Dieter W. Heermann and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 152 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods pertaining to many branches of science, such as physics, physical chemistry and biology, are presented. The text is primarily intended for third-year undergraduate or first-year graduate students. However, active researchers wanting to learn about the new techniques of computational science should also benefit from reading the book. It treats all major methods, including the powerful molecular dynamics method, Brownian dynamics and the Monte-Carlo method. All methods are treated equally from a theroetical point of view. In each case the underlying theory is presented and then practical algorithms are displayed, giving the reader the opportunity to apply these methods directly. For this purpose exercises are included. The book also features complete program listings ready for application.

Atomistic Computer Simulations of the Melting Process and High Pressure Conditions

Author :
Publisher :
ISBN 13 : 9789174150254
Total Pages : 40 pages
Book Rating : 4.1/5 (52 download)

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Book Synopsis Atomistic Computer Simulations of the Melting Process and High Pressure Conditions by :

Download or read book Atomistic Computer Simulations of the Melting Process and High Pressure Conditions written by and published by . This book was released on 2008 with total page 40 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computer Simulation of Materials at Atomic Level

Author : P鈋ter·De鈇k
Publisher : John Wiley & Sons
ISBN 13 : 9783527402908
Total Pages : 742 pages
Book Rating : 4.4/5 (29 download)

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Book Synopsis Computer Simulation of Materials at Atomic Level by : P鈋ter·De鈇k

Download or read book Computer Simulation of Materials at Atomic Level written by P鈋ter·De鈇k and published by John Wiley & Sons. This book was released on 2000 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.

Metal Oxide Nanoparticles, 2 Volume Set

Author : Oliver Diwald
Publisher : John Wiley & Sons
ISBN 13 : 1119436745
Total Pages : 903 pages
Book Rating : 4.1/5 (194 download)

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Book Synopsis Metal Oxide Nanoparticles, 2 Volume Set by : Oliver Diwald

Download or read book Metal Oxide Nanoparticles, 2 Volume Set written by Oliver Diwald and published by John Wiley & Sons. This book was released on 2021-09-14 with total page 903 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal Oxide Nanoparticles A complete nanoparticle resource for chemists and industry professionals Metal oxide nanoparticles are integral to a wide range of natural and technological processes—from mineral transformation to electronics. Additionally, the fields of engineering, electronics, energy technology, and electronics all utilize metal oxide nanoparticle powders. Metal Oxide Nanoparticles: Formation, Functional Properties, and Interfaces presents readers with the most relevant synthesis and formulation approaches for using metal oxide nanoparticles as functional materials. It covers common processing routes and the assessment of physical and chemical particle properties through comprehensive and complementary characterization methods. This book will serve as an introduction to nanoparticle formulation, their interface chemistry and functional properties at the nanoscale. It will also act as an in-depth resource, sharing detailed information on advanced approaches to the physical, chemical, surface, and interface characterization of metal oxide nanoparticle powders and dispersions. Addresses the application of metal oxide nanoparticles and its economic impact Examines particle synthesis, including the principles of selected bottom-up strategies Explores nanoparticle formulation—a selection of processing and application routes Discusses the significance of particle surfaces and interfaces on structure formation, stability and functional materials properties Covers metal oxide nanoparticle characterization at different length scales With this valuable resource, academic researchers, industrial chemists, and PhD students can all gain insight into the synthesis, properties, and applications of metal oxide nanoparticles.