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Author: Renata M. Wentzcovitch Publisher: Walter de Gruyter GmbH & Co KG ISBN: 150150844X Category : Science Languages : en Pages : 504
Book Description
Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Theoretical and Computational Methods in Mineral Physics held prior (December 10-12, 2009) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents: Density functional theory of electronic structure: a short course for mineralogists and geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle
Author: Renata M. Wentzcovitch Publisher: Walter de Gruyter GmbH & Co KG ISBN: 150150844X Category : Science Languages : en Pages : 504
Book Description
Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Theoretical and Computational Methods in Mineral Physics held prior (December 10-12, 2009) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents: Density functional theory of electronic structure: a short course for mineralogists and geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle
Author: Francesco Tornabene Publisher: MDPI ISBN: 3036511180 Category : Science Languages : en Pages : 180
Book Description
The broad use of composite materials and shell structural members with complex geometries in technologies related to various branches of engineering has gained increased attention from scientists and engineers for the development of even more refined approaches and investigation of their mechanical behavior. It is well known that composite materials are able to provide higher values of strength stiffness, and thermal properties, together with conferring reduced weight, which can affect the mechanical behavior of beams, plates, and shells, in terms of static response, vibrations, and buckling loads. At the same time, enhanced structures made of composite materials can feature internal length scales and non-local behaviors, with great sensitivity to different staking sequences, ply orientations, agglomeration of nanoparticles, volume fractions of constituents, and porosity levels, among others. In addition to fiber-reinforced composites and laminates, increased attention has been paid in literature to the study of innovative components such as functionally graded materials (FGMs), carbon nanotubes (CNTs), graphene nanoplatelets, and smart constituents. Some examples of smart applications involve large stroke smart actuators, piezoelectric sensors, shape memory alloys, magnetostrictive and electrostrictive materials, as well as auxetic components and angle-tow laminates. These constituents can be included in the lamination schemes of smart structures to control and monitor the vibrational behavior or the static deflection of several composites. The development of advanced theoretical and computational models for composite materials and structures is a subject of active research and this is explored here for different complex systems, including their static, dynamic, and buckling responses; fracture mechanics at different scales; the adhesion, cohesion, and delamination of materials and interfaces.
Author: Malgorzata Borowko Publisher: CRC Press ISBN: 1420030035 Category : Science Languages : en Pages : 958
Book Description
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
Author: Ruggero Caminiti Publisher: Springer Science & Business Media ISBN: 3319016989 Category : Science Languages : en Pages : 202
Book Description
This volume describes the most recent findings on the structure of ILs interpreted through cutting-edge experimental and theoretical methods. Research in the field of ionic liquids (ILs) keeps a fast and steady pace. Since these new-generation molten salts first appeared in the chemistry and physics landscape, a large number of new compounds has been synthesized. Most of them display unexpected behaviour and possess stunning properties. The coverage in this book ranges from the mesoscopic structure of ILs to their interaction with proteins. The reader will learn how diffraction techniques (small and large angle X-Ray and neutron scattering, powder methods), X-Ray absorption spectroscopies (EXAFS/XANES), optical methods (IR, RAMAN), NMR and calorimetric methods can help the study of ILs, both as neat liquids and in mixtures with other compounds. It will enable the reader to choose the best method to suit their experimental needs. A detailed survey of theoretical methods, both quantum-chemical and classical, and of their predictive power will accompany the exposition of experimental ones. This book is a must read for postgraduate students, for post-docs, and for researchers who are interested in understanding the structural properties of ILs.
Author: National Research Council Publisher: National Academies Press ISBN: 0309168392 Category : Science Languages : en Pages : 238
Book Description
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Author: L.R. Morss Publisher: Springer Science & Business Media ISBN: 9400702116 Category : Science Languages : en Pages : 4511
Book Description
The fourth edition of "The Chemistry of the Actinide and Transactinide Elements" comprises all chapters in volumes 1 through 5 of the third edition (published in 2006) plus a new volume 6. To remain consistent with the plan of the first edition, “ ... to provide a comprehensive and uniform treatment of the chemistry of the actinide [and transactinide] elements for both the nuclear technologist and the inorganic and physical chemist,” and to be consistent with the maturity of the field, the fourth edition is organized in three parts. The first group of chapters follows the format of the first and second editions with chapters on individual elements or groups of elements that describe and interpret their chemical properties. A chapter on the chemical properties of the transactinide elements follows. The second group, chapters 15-26, summarizes and correlates physical and chemical properties that are in general unique to the actinide elements, because most of these elements contain partially-filled shells of 5f electrons whether present as isolated atoms or ions, as metals, as compounds, or as ions in solution. The third group, chapters 27-39, focuses on specialized topics that encompass contemporary fields related to actinides in the environment, in the human body, and in storage or wastes. Two appendices at the end of volume 5 tabulate important nuclear properties of all actinide and transactinide isotopes. Volume 6 (Chapters 32 through 39) consists of new chapters that focus on actinide species in the environment, actinide waste forms, nuclear fuels, analytical chemistry of plutonium, actinide chalcogenide and hydrothermal synthesis of actinide compounds. The subject and author indices and list of contributors encompass all six volumes.
Author: Kenny B. Lipkowitz Publisher: John Wiley & Sons ISBN: 0470126191 Category : Science Languages : en Pages : 364
Book Description
THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society
Author: David Walsh Publisher: CRC Press ISBN: 9781566763288 Category : Technology & Engineering Languages : en Pages : 456
Book Description
From the Introduction PVT data consists of records of the specific volume of a material (or its inverse, the density) as a function of pressure and temperature. There are many reasons why the specific volume of a material will undergo changes: changes in the temperature and pressure (thermal expansion and compression), phase changes (solid-solid phase transitions, melting, crystallization, glass transitions, mesophase transitions), degradation reactions, and many more. Conversely, PVT measurements can be used to study these phenomena and also to yield derivative data of direct importance to engineering applications of materials (compressibility, bulk modulus, thermal expansivity, etc.). PVT methods are part of a wide array of thermoanalytical techniques available to scientists and engineers, but PVT is the only commonly practiced technique that includes pressure as a variable. Polymers are sensitive to pressure: the volume itself, the pressure dependence of transition temperatures, and the kinetics of phase transitions are all significant, not only from a scientific point of view, but also for practical applications in polymer engineering, such as processing. Now published. This unique polymer reference book will be useful to all those involved in polymer research and advanced engineering. The more than 350 tables and graphs provide a wealth of important data in easy-to-use form. The introductory chapter provides details on methodology, equipment use, and information on the many ways in which PVT data can be used in research and engineering.
Author: M.R. Manaa Publisher: Elsevier ISBN: 0080456995 Category : Science Languages : en Pages : 525
Book Description
Chemistry at Extreme Conditions covers those chemical processes that occur in the pressure regime of 0.5–200 GPa and temperature range of 500–5000 K and includes such varied phenomena as comet collisions, synthesis of super-hard materials, detonation and combustion of energetic materials, and organic conversions in the interior of planets. The book provides an insight into this active and exciting field of research. Written by top researchers in the field, the book covers state of the art experimental advances in high-pressure technology, from shock physics to laser-heating techniques to study the nature of the chemical bond in transient processes. The chapters have been conventionally organised into four broad themes of applications: biological and bioinorganic systems; Experimental works on the transformations in small molecular systems; Theoretical methods and computational modeling of shock-compressed materials; and experimental and computational approaches in energetic materials research.* Extremely practical book containing up-to-date research in high-pressure science * Includes chapters on recent advances in computer modelling* Review articles can be used as reference guide
Author: Renata M. Wentzcovitch
Author: Renata M. Wentzcovitch
Author: Francesco Tornabene
Author: Malgorzata Borowko
Author: Ruggero Caminiti
Author: National Research Council
Author: L.R. Morss
Author: Kenny B. Lipkowitz
Author: David Walsh
Author: 
Author: M.R. Manaa