A Practical Guide To Kinetic Monte Carlo Simulations And Classical Molecular Dynamics Simulations

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A Practical Guide to Kinetic Monte Carlo Simulations and Classical Molecular Dynamics Simulations

Author : Uwe Burghaus
Publisher :
ISBN 13 : 9781594545313
Total Pages : 0 pages
Book Rating : 4.5/5 (453 download)

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Book Synopsis A Practical Guide to Kinetic Monte Carlo Simulations and Classical Molecular Dynamics Simulations by : Uwe Burghaus

Download or read book A Practical Guide to Kinetic Monte Carlo Simulations and Classical Molecular Dynamics Simulations written by Uwe Burghaus and published by . This book was released on 2006 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The guidelines of this textbook are numerous example programs, flux diagrams, schemes, and figures presenting the obtained results. Step by step, the authors explain how steady state Monte Carlo Simulation (MCS) and time resolved, so-called kinetic or dynamic Monte Carlo Simulation (KMCS), schemes, respectively, can be set up. Furthermore, examples of classical Molecular Dynamics Simulations (MDS) are included. In addressing the same type of problem by way off all these methods, the different schemes can directly be compared. For the example programs, they have chosen problems related to the adsorption of gas-phase species on surfaces (i.e. mainly lattice models related to gas-surface adsorption dynamics). Furthermore, the growth of deposits on grid surfaces has been address including fractal growth phenomena.

Understanding Molecular Simulation

Author : Daan Frenkel
Publisher : Elsevier
ISBN 13 : 0080519989
Total Pages : 661 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Understanding Molecular Simulation by : Daan Frenkel

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 661 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.

Molecular Modeling of Corrosion Processes

Author : Christopher D. Taylor
Publisher : John Wiley & Sons
ISBN 13 : 1118266153
Total Pages : 276 pages
Book Rating : 4.1/5 (182 download)

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Book Synopsis Molecular Modeling of Corrosion Processes by : Christopher D. Taylor

Download or read book Molecular Modeling of Corrosion Processes written by Christopher D. Taylor and published by John Wiley & Sons. This book was released on 2015-04-27 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future

Nanopackaging

Author : James E. Morris
Publisher : Springer Science & Business Media
ISBN 13 : 0387473262
Total Pages : 553 pages
Book Rating : 4.3/5 (874 download)

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Book Synopsis Nanopackaging by : James E. Morris

Download or read book Nanopackaging written by James E. Morris and published by Springer Science & Business Media. This book was released on 2008-12-30 with total page 553 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a comprehensive overview of nanoscale electronics and systems packaging, and covers nanoscale structures, nanoelectronics packaging, nanowire applications in packaging, and offers a roadmap for future trends. Composite materials are studied for high-k dielectrics, resistors and inductors, electrically conductive adhesives, conductive "inks," underfill fillers, and solder enhancement. The book is intended for industrial and academic researchers, industrial electronics packaging engineers who need to keep abreast of progress in their field, and others with interests in nanotechnology. It surveys the application of nanotechnologies to electronics packaging, as represented by current research across the field.

Modeling and Simulation of Heterogeneous Catalytic Reactions

Author : Olaf Deutschmann
Publisher : John Wiley & Sons
ISBN 13 : 3527639888
Total Pages : 364 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Modeling and Simulation of Heterogeneous Catalytic Reactions by : Olaf Deutschmann

Download or read book Modeling and Simulation of Heterogeneous Catalytic Reactions written by Olaf Deutschmann and published by John Wiley & Sons. This book was released on 2013-09-18 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.

Atomistic and Continuum Modeling of Nanocrystalline Materials

Author : Laurent Capolungo
Publisher : Springer Science & Business Media
ISBN 13 : 0387467718
Total Pages : 409 pages
Book Rating : 4.3/5 (874 download)

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Book Synopsis Atomistic and Continuum Modeling of Nanocrystalline Materials by : Laurent Capolungo

Download or read book Atomistic and Continuum Modeling of Nanocrystalline Materials written by Laurent Capolungo and published by Springer Science & Business Media. This book was released on 2010-03-17 with total page 409 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomistic and Continuum Modeling of Nanocrystalline Materials develops a complete and rigorous state-of-the-art analysis of the modeling of the mechanical behavior of nanocrystalline (NC) materials. Among other key topics, the material focuses on the novel techniques used to predict the behavior of nanocrystalline materials. Particular attention is given to recent theoretical and computational frameworks combining atomistic and continuum approaches. Also, the most relevant deformation mechanisms governing the response of nanocrystalline materials are addressed and discussed in correlation with available experimental data.

Advances in Computer Simulation Studies on Crystal Growth

Author : Hiroki Nada
Publisher : MDPI
ISBN 13 : 3038973564
Total Pages : 207 pages
Book Rating : 4.0/5 (389 download)

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Book Synopsis Advances in Computer Simulation Studies on Crystal Growth by : Hiroki Nada

Download or read book Advances in Computer Simulation Studies on Crystal Growth written by Hiroki Nada and published by MDPI. This book was released on 2018-11-16 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a printed edition of the Special Issue "Advances in Computer Simulation Studies on Crystal Growth" that was published in Crystals

A Guide to Monte Carlo Simulations in Statistical Physics

Author : David Landau
Publisher : Cambridge University Press
ISBN 13 : 110849014X
Total Pages : 583 pages
Book Rating : 4.1/5 (84 download)

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Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David Landau

Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David Landau and published by Cambridge University Press. This book was released on 2021-07-29 with total page 583 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unique coverage of Monte Carlo methods for both continuum and lattice systems, explaining particularly analysis of phase transitions.

Computer Simulation of Liquids

Author : M. P. Allen
Publisher : Oxford University Press
ISBN 13 : 9780198556459
Total Pages : 412 pages
Book Rating : 4.5/5 (564 download)

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Book Synopsis Computer Simulation of Liquids by : M. P. Allen

Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.

A Guide to Monte Carlo Simulations in Statistical Physics

Author : David P. Landau
Publisher : Cambridge University Press
ISBN 13 : 9780521653664
Total Pages : 402 pages
Book Rating : 4.6/5 (536 download)

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Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David P. Landau

Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2000-08-17 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, as well as in related fields, such as polymer science and lattice gauge theory. The authors give a succinct overview of simple sampling methods and develop the importance sampling method. In addition they introduce quantum Monte Carlo methods, aspects of simulations of growth phenomena and other systems far from equilibrium, and the Monte Carlo Renormalization Group approach to critical phenomena. The book includes many applications, examples, and current references, and exercises to help the reader.

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Global Arsenic Hazard

Author : Nabeel Khan Niazi
Publisher : Springer Nature
ISBN 13 : 3031163605
Total Pages : 556 pages
Book Rating : 4.0/5 (311 download)

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Book Synopsis Global Arsenic Hazard by : Nabeel Khan Niazi

Download or read book Global Arsenic Hazard written by Nabeel Khan Niazi and published by Springer Nature. This book was released on 2022-12-02 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a plethora of information about global arsenic (As) contamination and the challenges for environment. Arsenic is a naturally occurring metalloid that is widely distributed in water, soil, air and biota from natural and anthropogenic sources. Arsenic has been found in drinking water in over 100 countries worldwide, which caused a major public health issue including: cardiovascular disorders, diabetes, and cancers of various organs - these are some of the general health effects of As exposure. Exposure of plants to As, even at very low concentrations, can cause many morphological, physiological, and biochemical changes. The recent research on As in the water-soil-plant-human systems indicates that As toxicity to plants varies with As speciation in plants, type of plant species and with other soil factors controlling As accumulation in plants. In recent years, the development of efficient green chemistry methods for detoxification of trace metal poisoning has become a major focus of researchers. It has been investigated in order to find an eco-friendly and recyclable technique for the removal of As contamination from the natural resources. Understanding the significance of As hazard and roles of sustainable or eco-friendly approaches in its mitigation, we intend to bring forth a comprehensive volume “Global Arsenic Hazard - Ecotoxicology and Remediation" highlighting the various prospects involved in current scenario. We are hopeful that this comprehensive volume will furnish the requisite of all those who are working or have interest in the proposed topic.

Moisture Sensitivity of Plastic Packages of IC Devices

Author : X.J. Fan
Publisher : Springer Science & Business Media
ISBN 13 : 1441957197
Total Pages : 573 pages
Book Rating : 4.4/5 (419 download)

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Book Synopsis Moisture Sensitivity of Plastic Packages of IC Devices by : X.J. Fan

Download or read book Moisture Sensitivity of Plastic Packages of IC Devices written by X.J. Fan and published by Springer Science & Business Media. This book was released on 2010-07-23 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: Moisture Sensitivity of Plastic Packages of IC Devices provides information on the state-of-the-art techniques and methodologies related to moisture issues in plastic packages. The most updated, in-depth and systematic technical and theoretical approaches are addressed in the book. Numerous industrial applications are provided, along with the results of the most recent research and development efforts, including, but not limited to: thorough exploration of moisture's effects based on lectures and tutorials by the authors, consistent focus on solution-based approaches and methodologies for improved reliability in plastic packaging, emerging theories and cutting-edge industiral applications presented by the leading professionals in the field. Moisture plays a key role in the reliability of plastic packages of IC devices, and moisture-induced failures have become an increasing concern with the development of advanced IC devices. This second volume in the Micro- and Opto-Electronic Materials, Structures, and Systems series is a must-read for researchers and engineers alike.

Applied Polymer Science

Author : Ulf W. Gedde
Publisher : Springer Nature
ISBN 13 : 3030684725
Total Pages : 555 pages
Book Rating : 4.0/5 (36 download)

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Book Synopsis Applied Polymer Science by : Ulf W. Gedde

Download or read book Applied Polymer Science written by Ulf W. Gedde and published by Springer Nature. This book was released on 2021-10-29 with total page 555 pages. Available in PDF, EPUB and Kindle. Book excerpt: This companion volume to “Fundamental Polymer Science” (Gedde and Hedenqvist, 2019) offers detailed insights from leading practitioners into experimental methods, simulation and modelling, mechanical and transport properties, processing, and sustainability issues. Separate chapters are devoted to thermal analysis, microscopy, spectroscopy, scattering methods, and chromatography. Special problems and pitfalls related to the study of polymers are addressed. Careful editing for consistency and cross-referencing among the chapters, high-quality graphics, worked-out examples, and numerous references to the specialist literature make “Applied Polymer Science” an essential reference for advanced students and practicing chemists, physicists, and engineers who want to solve problems with the use of polymeric materials.

Annual Reviews of Computational Physics

Author : Dietrich Stauffer
Publisher : World Scientific
ISBN 13 : 9789812811578
Total Pages : 340 pages
Book Rating : 4.8/5 (115 download)

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Book Synopsis Annual Reviews of Computational Physics by : Dietrich Stauffer

Download or read book Annual Reviews of Computational Physics written by Dietrich Stauffer and published by World Scientific. This book was released on 2001 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: The ninth volume of Annual Reviews of Computational Physics has as a special feature a comprehensive compendium of interatomic potentials as used for materials properties. Other articles deal with simulations of magnetic nanostructures, improved Monte Carlo methods (e.g. for nucleation studies in Ising models), fluid dynamics with large mean free paths, the growing field of OC sociophysics, OCO and teaching of undergraduate computational physics (including an introduction to Java)."

Molecular Modeling and Simulation

Author : Tamar Schlick
Publisher : Springer Science & Business Media
ISBN 13 : 0387224645
Total Pages : 669 pages
Book Rating : 4.3/5 (872 download)

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Book Synopsis Molecular Modeling and Simulation by : Tamar Schlick

Download or read book Molecular Modeling and Simulation written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2013-04-18 with total page 669 pages. Available in PDF, EPUB and Kindle. Book excerpt: Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics

Author : Bruce J Berne
Publisher : World Scientific
ISBN 13 : 9814496057
Total Pages : 881 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics by : Bruce J Berne

Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.