Applying Molecular And Materials Modeling

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Applying Molecular And Materials Modeling

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Author : Phillip R. Westmoreland
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17

Applying Molecular And Materials Modeling written by Phillip R. Westmoreland 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 2013-04-17 with Science categories.

Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Applying Molecular And Materials Modeling

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Author : Phillip Westmoreland
language : en
Publisher: Springer Science & Business Media
Release Date : 2002-10-31

Applying Molecular And Materials Modeling written by Phillip Westmoreland 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 2002-10-31 with Science categories.

Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Computational Multiscale Modeling Of Fluids And Solids

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Author : Martin Oliver Steinhauser
language : en
Publisher: Springer Science & Business Media
Release Date : 2008

Computational Multiscale Modeling Of Fluids And Solids written by Martin Oliver Steinhauser 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 2008 with Science categories.

The idea of the book is to provide a comprehensive overview of computational physics methods and techniques, that are used for materials modeling on different length and time scales. Each chapter first provides an overview of the physical basic principles which are the basis for the numerical and mathematical modeling on the respective length-scale. The book includes the micro-scale, the meso-scale and the macro-scale. The chapters follow this classification. The book will explain in detail many tricks of the trade of some of the most important methods and techniques that are used to simulate materials on the perspective levels of spatial and temporal resolution. Case studies are occasionally included to further illustrate some methods or theoretical considerations. Example applications for all techniques are provided, some of which are from the author’s own contributions to some of the research areas. Methods are explained, if possible, on the basis of the original publications but also references to standard text books established in the various fields are mentioned.

Multiscale Modeling For Process Safety Applications

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Author : Arnab Chakrabarty
language : en
Publisher: Butterworth-Heinemann
Release Date : 2015-11-29

Multiscale Modeling For Process Safety Applications written by Arnab Chakrabarty and has been published by Butterworth-Heinemann this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-29 with Technology & Engineering categories.

Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. - Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety - Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources - Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field - Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader

Applied Computational Materials Modeling

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Author : Guillermo Bozzolo
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-12-19

Applied Computational Materials Modeling written by Guillermo Bozzolo 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 2007-12-19 with Technology & Engineering categories.

While it is tempting to label computational materials modeling as an emerging field of research, the truth is that both in nature and foundation, it is just as much an established field as the concepts and techniques that define it. It is the recent enormous growth in computing power and communications that has brought the activity to the forefi-ont, turning it into a possible com ponent of any modem materials research program. Together with its increased role and visibility, there is also a dynamic change in the way computational modeling is perceived in such a vast field as materials science with its wide range of length and time scales. As the pace of materials research accelerates and the need for often inaccessible information continues to grow, the de mands and expectations on existing modeling techniques have progressed that much faster. Primarily because there is no one technique that can provide all the answers at every length and time scale in materials science, excessive expectations of computational materials modeling should be avoided if pos sible. While it is apparent that computational modeling is the most efficient method for dealing with complex systems, it should not be seen as an alter native to traditional experimentation. Instead there is another option, which is perhaps the one that is most likely to become the defining characteristic of computational materials modeling.

Molecular Modeling Of Corrosion Processes

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Author : Christopher D. Taylor
language : en
Publisher: John Wiley & Sons
Release Date : 2015-04-27

Molecular Modeling Of Corrosion Processes written by Christopher D. Taylor 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 2015-04-27 with Science categories.

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

Design And Applications Of Nanomaterials For Sensors

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Author : Jorge M. Seminario
language : en
Publisher: Springer
Release Date : 2014-07-08

Design And Applications Of Nanomaterials For Sensors written by Jorge M. Seminario and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-07-08 with Technology & Engineering categories.

Design and Applications of Nano materials for Sensors begins with an introductory contribution by the editors that: gives an overview of the present state of computational and theoretical methods for nanotechnology; outlines hot topics in this field and points to expected developments in the near future. This general introduction is followed by 15-30 review chapters by invited experts who have substantially contributed to the recent developments of nano materials for sensors. Guided by molecular and quantum theories, this contributed volume gives a broad picture of the current and past advances that were necessary to develop nano sensors using nano materials. To illustrate the important and relevant applications of nano materials, Design and Applications of Nano materials for Sensors focuses on recent advances that extend the scope of possible applications of the theory, improve the accuracy with respect to experimentation and reduce the cost of these calculations. This volume also features new applications of theoretical chemistry methods to problems of recent general interest in nanotechnology whereby large computational experiments are now necessary.

Phase Interaction In The Metal Oxide Melts Gas System

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Author : Vladislav Boronenkov
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-10-20

Phase Interaction In The Metal Oxide Melts Gas System written by Vladislav Boronenkov 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 2011-10-20 with Science categories.

This monograph describes mathematical models that enable prediction of phase compositions for various technological processes, as developed on the base of a complex physico-chemical analysis of reaction. It studies thermodynamics and kinetics of specific stages of complex pyrometallurgical processes involving boron, carbon, sulfur, tungsten, phosphorus, and many more, as well as their exposure to all sorts of factors. First and foremost, this enables to optimize processes and technologies at the stage of design, while traditional empirical means of development of new technologies are basically incapable of providing an optimal solution. Simulation results of metals and alloys production, welding and coating technologies allow obtaining materials with pre-given composition, structure and properties in a cost-saving and conscious manner. Moreover, a so-called "inverse problem", i.e., selecting source materials which would ensure the required results, cannot be solved by any other means.

Blast Mitigation Strategies In Marine Composite And Sandwich Structures

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Author : Srinivasan Gopalakrishnan
language : en
Publisher: Springer
Release Date : 2017-12-14

Blast Mitigation Strategies In Marine Composite And Sandwich Structures written by Srinivasan Gopalakrishnan and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-12-14 with Science categories.

This book primarily focuses on methodologies to enable marine structures to resist high velocity impact loadings. It is based on invited talks presented at the recent India–USA workshop on “Recent Advances in Blast Mitigation Strategies in Civil and Marine Composite Structures” The book comprises content from top researchers from India and the USA and covers various aspects of the topic, including modeling and simulation, design aspects, experimentation and various challenges. These failure modes significantly reduce the structural integrity of the marine structures unless they are designed to resist such harsh loadings. Understanding the mechanics of these structures under harsh loadings is still an open area of research, and the behavior of these structures is not fully understood. The book highlights efforts to reduce the effects of blast loadings on marine composite structures. Intended for researchers/scientists and practicing engineers, the book focuses not only the design and analysis challenges of marine composite structures under such harsh loading conditions, but also provides new design guidelines.

Multiscale Materials Modelling

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Author : Z. X. Guo
language : en
Publisher: Elsevier
Release Date : 2007-05-31

Multiscale Materials Modelling written by Z. X. Guo and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-05-31 with Technology & Engineering categories.

Multiscale materials modelling offers an integrated approach to modelling material behaviour across a range of scales from the electronic, atomic and microstructural up to the component level. As a result, it provides valuable new insights into complex structures and their properties, opening the way to develop new, multi-functional materials together with improved process and product designs. Multiscale materials modelling summarises some of the key techniques and their applications.The various chapters cover the spectrum of scales in modelling methodologies, including electronic structure calculations, mesoscale and continuum modelling. The book covers such themes as dislocation behaviour and plasticity as well as the modelling of structural materials such as metals, polymers and ceramics. With its distinguished editor and international team of contributors, Multiscale materials modelling is a valuable reference for both the modelling community and those in industry wanting to know more about how multiscale materials modelling can help optimise product and process design. - Reviews the principles and applications of mult-scale materials modelling - Covers themes such as dislocation behaviour and plasticity and the modelling of structural materials - Examines the spectrum of scales in modelling methodologies, including electronic structure calculations, mesoscale and continuum modelling