Theoretical And Computational Approaches To Interface Phenomena
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Theoretical And Computational Approaches To Interface Phenomena
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Author : J.T. Golab
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Theoretical And Computational Approaches To Interface Phenomena written by J.T. Golab 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 2013-11-11 with Science categories.
Many chemical processes that are important to society take place at boundaries between phases. Understanding these processes is critical in order for them to be subject to human control. The building of theoretical or computational models of them puts them into a theoretical framework in terms of which the behavior of the system can be understood on a detailed level. Theoretical and computational models are often capable of giving descriptions of interfacial phenomena that are more detailed, on a molecular level, than can be obtained through experimental observation. Advances in computer hardware have also made possible the treatment of larger and chemically more interesting systems. The study of interfacial phenomena is a multi-disciplinary endeavor which requires collaboration and communication among researchers in different fields and across different types of institutions. Because there are many important problems in this field much effort is being expended to understand these processes by industrial laboratories as well as by groups at universities. Our conference titled "Theoretical and Computational Approaches to Interface Phenomena" held at South Dakota State University, August 2-4, 1993 brought together over thirty scientists from industry and academia and three countries in the western hemisphere to discuss the modeling of interfacial phenomena.
Theory And Applications Of Computational Chemistry
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Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13
Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Computational Methods In Surface And Colloid Science
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Author : Malgorzata Borowko
language : en
Publisher: CRC Press
Release Date : 2019-04-23
Computational Methods In Surface And Colloid Science written by Malgorzata Borowko and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-23 with Science categories.
This volume presents computer simulation methods and mathematical modelling of physical processes used in surface science research. It offers in-depth analysis of advanced theoretical approaches to behaviours of fluids in contact with porous, semiporous and nonporous solid surfaces. The book also explores interfacial systems for a wide variety of p
Computational Approaches In Physics
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Author : Maria Fyta
language : en
Publisher: Morgan & Claypool Publishers
Release Date : 2016-11-01
Computational Approaches In Physics written by Maria Fyta and has been published by Morgan & Claypool Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-11-01 with Computers categories.
Computational Approaches in Physics reviews computational schemes which are used in the simulations of physical systems. These range from very accurate ab initio techniques up to coarse-grained and mesoscopic schemes. The choice of the method is based on the desired accuracy and computational efficiency. A bottom-up approach is used to present the various simulation methods used in Physics, starting from the lower level and the most accurate methods, up to particle-based ones. The book outlines the basic theory underlying each technique and its complexity, addresses the computational implications and issues in the implementation, as well as present representative examples. A link to the most common computational codes, commercial or open source is listed in each chapter. The strengths and deficiencies of the variety of techniques discussed in this book are presented in detail and visualization tools commonly used to make the simulation data more comprehensive are also discussed. In the end, specific techniques are used as bridges across different disciplines. To this end, examples of different systems tackled with the same methods are presented. The appendices include elements of physical theory which are prerequisites in understanding the simulation methods.
Comprehensive Coordination Chemistry Ii
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Author : J. A. McCleverty
language : en
Publisher: Newnes
Release Date : 2003-12-03
Comprehensive Coordination Chemistry Ii written by J. A. McCleverty and has been published by Newnes this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-12-03 with Science categories.
Comprehensive Coordination Chemistry II (CCC II) is the sequel to what has become a classic in the field, Comprehensive Coordination Chemistry, published in 1987. CCC II builds on the first and surveys new developments authoritatively in over 200 newly comissioned chapters, with an emphasis on current trends in biology, materials science and other areas of contemporary scientific interest.
Molecular Catalysts
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Author : Lutz H. Gade
language : en
Publisher: John Wiley & Sons
Release Date : 2014-06-30
Molecular Catalysts written by Lutz H. Gade 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 2014-06-30 with Technology & Engineering categories.
Highlighting the key aspects and latest advances in the rapidly developing field of molecular catalysis, this book covers new strategies to investigate reaction mechanisms, the enhancement of the catalysts' selectivity and efficiency, as well as the rational design of well-defined molecular catalysts. The interdisciplinary author team with an excellent reputation within the community discusses experimental and theoretical studies, along with examples of improved catalysts, and their application in organic synthesis, biocatalysis, and supported organometallic catalysis. As a result, readers will gain a deeper understanding of the catalytic transformations, allowing them to adapt the knowledge to their own investigations. With its ideal combination of fundamental and applied research, this is an essential reference for researchers and graduate students both in academic institutions and in the chemical industry. With a foreword by Nobel laureate Roald Hoffmann.
Molecular Modeling And Multiscaling Issues For Electronic Material Applications
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Author : Nancy Iwamoto
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-18
Molecular Modeling And Multiscaling Issues For Electronic Material Applications written by Nancy Iwamoto 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 2012-01-18 with Science categories.
Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue. Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example of the use of quasi-continuum methods that are being used to address multiscaling issues. Part III is a more specific look at molecular dynamics in the determination of the thermal conductivity of carbon-nanotubes. Part IV covers the many aspects of molecular modeling needed to understand the relationship between the molecular structure and mechanical performance of materials. Finally, Part V discusses the transitional topic of multiscale modeling and recent developments to reach the submicronscale using mesoscale models, including examples of direct scaling and parameterization from the atomistic to the coarse-grained particle level.
Interfacial Electrochemistry
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Author : Andrzej Wieckowski
language : en
Publisher: Routledge
Release Date : 2017-11-22
Interfacial Electrochemistry written by Andrzej Wieckowski and has been published by Routledge this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-11-22 with Science categories.
This text probes topics and reviews progress in interfacial electrochemistry. It supplies chapter abstracts to give readers a concise overview of individual subjects and there are more than 1500 drawings, photographs, micrographs, tables and equations. The 118 contributors are international scholars who present theory, experimentation and applications.
Metal Ceramic Interfaces
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Author : M. Rühle
language : en
Publisher: Elsevier
Release Date : 2013-10-22
Metal Ceramic Interfaces written by M. Rühle and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-22 with Technology & Engineering categories.
As engineering materials and structures often contain a metal or metallic alloy bonded to a ceramic, the resultant interface must be able to sustain mechanical forces without failure. They also play an important role in oxidation or reduction of materials. The workshop on 'Bonding, Structure and Mechanical Properties of Metal/Ceramic Interfaces' was held in January 1989 within the Acta/Scripta Metallurgica conference series. It drew together an international collection of 70 scientists who discussed a wide range of issues related to metal-ceramic interfaces. The sessions were divided into 7 categories: structure and bonding, chemistry at interfaces, formation of interfaces, structure of interfaces, thermodynamics/atomistics of interface fracture, mechanics of interface cracks, and fracture resistance of bimaterial interfaces. Within these headings attention was paid to grain boundaries, the influence of chemical processes on the behaviour of interfaces, diffusion bonding, characterization of fracture, and crack propagation by fatigue and by stress corrosion. The book presents a useful reference source for materials scientists, physicists, chemists, and mechanical engineers who are concerned with the roles and properties of interfaces.
The Diffuse Interface Approach In Materials Science
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Author : Heike Emmerich
language : en
Publisher: Springer Science & Business Media
Release Date : 2004-06-17
The Diffuse Interface Approach In Materials Science written by Heike Emmerich 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 2004-06-17 with Science categories.
The book is devoted to the application of phase-field (diffuse interface) models in materials science. Phase-field modeling emerged only recently as a theoretical approach to tackle questions concerning the evolution of materials microstructure, the relation between microstructure and materials properties and the transformation and evolution of different phases. This volume brings together the essential thermodynamic ideas as well as the essential mathematical tools to derive phase-field model equations. Starting from an elementary level such that any graduate student familiar with the basic concepts of partial differential equations can follow, it shows how advances in the field of phase-field modeling will come from a combination of thermodynamic, mathematical and computational tools. Also included are two extensive examples of the application of phase-field models in materials science.