Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others, Richard Dronskowski
Автор: Sirca Название: Computational Methods for Physicists ISBN: 3642324770 ISBN-13(EAN): 9783642324772 Издательство: Springer Рейтинг: Цена: 6540 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This text, the ideal student companion to the topic, explains all the core numerical techniques a physicist should know, as well as how to control errors, retain stability, and merge computations. It includes appendices full of additional detail and advice.
Описание: Our book provides an introduction to the most important computational methods of use to simulations of a wide spectrum of materials science problems with special emphasis to catalysis. Basic principles of electronic structure as well as molecular dynamics and Monte Carlo methods are presented. Applications are given to spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials.
Описание: This book gives state-of-the-art information about recent developments in the field of computational modeling of solid materials at finite strains. It contains papers presented at the IUTAM Symposium on Computational Mechanics of Solid Materials at Large Strains. Today, computational methods and simulation techniques play a central role in advancing the understanding of complex material behavior. Material behavior is nowadays modeled in the strongly nonlinear range by taking into account finite strains, complex hysteresis effect, fracture phenomena and multiscale features. Progress in this field is of fundamental importance for many engineering disciplines, especially those concerned with material testing, safety, reliability and serviceability analyses of engineering structures. This book summarizes recent progress in the modeling of solid materials undergoing deformations large strains, where the mathematical and computational analysis is highly challenging due to the nonlinear geometry. A further key aspect of the volume is the modeling of multiscale characteristics of materials by homogenization approaches and variational methods. The volume provides a state of the art survey about theoretical and computational approaches to (i) modeling of large-strain elastic and inelastic deformations of solids on different length scales, (ii) mathematical analysis of finite inelastic deformations of solids based on incremental variational formulations for non-convex problems with microstructure developments and (iii) homogenization methods for the determination of effective overall properties of heterogeneous materials. The book allows researchers and engineers to get an excellent overview about the computational methods for solid materials at finite strains.
Описание: Composite materials play a vital role in modern engineering. Computational mechanics endeavours to provide precise numerical models of composites. This title discusses the advantages of combining theoretical advancements in applied mathematics and mechanics with the probabilistic approach to experimental data in meeting the needs of engineers.
Описание: Thermodynamics is an essential part of chemical physics and is of fundamental importance in physics, chemistry and engineering courses. This textbook takes an interdisciplinary approach to the subject and is therefore suitable for undergraduates in all those courses. The book is an introduction to phenomenological thermodynamics and its applications to phase transitions and chemical reactions, with some references to statistical mechanics. It strikes the balance between the rigorousness of the Callen text and phenomenological approach of the Atkins text. The book is divided in three parts. The first introduces the postulates and laws of thermodynamics and complements these initial explanations with practical examples. The second part is devoted to applications of thermodynamics to phase transitions in pure substances and mixtures. The third part covers thermodynamic systems in which chemical reactionstake place. There are some sections on more advanced topics such as thermodynamic potentials, natural variables, non-ideal mixtures and electrochemical reactions, which make this book of suitable also to post-graduate students.Robert Ho?yst (1963) is a professor at the Institute of Physical Chemistry Polish Academy of Sciences. He specializes in statistical physics, physical chemistry, biologistics and soft matter physics. He has published 182 papers and 2 books. He presented his works at multiple universities/institutes, e.g. Harvard, MIT, University of Chicago, ESPCI-Paris, ENS-Paris, several Max Planck Institutes, University of Tokyo, Oxford and Cambridge. He has over 17 years experience in teaching thermodynamics for undergraduate students.Andrzej Poniewierski (1951), professor at the Institute of Physical Chemistry Polish Academy of Sciences; published 53 papers and two books, specializes in soft matter and statistical physics, liquid crystals and applications of density functional theory to complex fluids. He has also taught thermodynamics for undergraduate students for several years.
Автор: Sanders, Jeremy K.M. (Reader in Chemistry, Univers Название: Modern NMR Spectroscopy: A Guide for Chemists ISBN: 0198555679 ISBN-13(EAN): 9780198555674 Издательство: Oxford Academ Рейтинг: Цена: 6556 р. Наличие на складе: Невозможна поставка.
Описание: Provides a non-mathematical, descriptive account of nuclear magnetic resonance spectroscopy, taking examples from organic, inorganic and biological chemistry. This second edition has been updated to cover many new examples and spectra.
Описание: This most comprehensive and unrivaled compendium in the field provides an up-to-date account of the chemistry of solids, nanoparticles and hybrid materials. Following a valuable introductory chapter reviewing important synthesis techniques, the handbook presents a series of contributions by about 150 international leading experts -- the "Who's Who" of solid state science. Clearly structured, in six volumes it collates the knowledge available on solid state chemistry, starting from the synthesis, and modern methods of structure determination. Understanding and measuring the physical properties of bulk solids and the theoretical basis of modern computational treatments of solids are given ample space, as are such modern trends as nanoparticles, surface properties and heterogeneous catalysis. Emphasis is placed throughout not only on the design and structure of solids but also on practical applications of these novel materials in real chemical situations.
Описание: Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.
Описание: This book looks at the synthesis of polyaniline by different methods, under different conditions, for various applications, and presents studies of its properties by a wide range of the modern physic-chemical methods. The book provides a comprehensive analysis of experimental results from the point of view of the correlations in the triad synthesis conditions–structurephysico–chemical properties. It combines the results of experimental investigations and original methodology of the description of physical–chemical and electrochemical phenomena at interface surfaces, showing an influence of such phenomena on the applied aspects of the polyaniline and nanocomposites on its basis applications.
Computational Materials Science: An Introduction covers the essentials of computational science and explains how computational tools and techniques work to help solve materials science problems. The book focuses on two levels of a materials system: the electronic structure level of nuclei and electrons and the atomistic/molecular level. It presents computational treatments of these system levels using molecular dynamics (MD) and first-principles methods, since they are most relevant in materials science and engineering.
After a general overview of computational science, the text introduces MD methods based on classical mechanics and covers their implementation with run examples of XMD and LAMMPS. The author discusses first-principles methods based on quantum mechanics at an introductory level, using illustrations and analogies to assist students in understanding this difficult subject. The book then describes the density functional theory (DFT)--the first-principles method that can handle materials practically. It also reveals how each orbital of electron leads to particular properties of solids, such as total energy, band structure, and barrier energy. The final chapter implements the DFT into actual calculations with various run examples via the VASP program.
Computational methods are contributing more than ever to the development of advanced materials and new applications. For students and newcomers to computational science, this text shows how computational science can be used as a tool for solving materials problems. Further reading sections provide students with more advanced references.
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