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Author: Michael F. Hochella Publisher: Walter de Gruyter GmbH & Co KG ISBN: 1501509136 Category : Science Languages : en Pages : 620
Book Description
Volume 23 of Reviews in Mineralogy and accompanying MSA short course covers chemical reactions that take place at mineral-water interfaces. We believe that this book describes most of the important concepts and contributions that have driven mineral-water interface geochemistry to its present state. We begin in Chapter 1 with examples of the global importance of mineral-water interface reactions and a brief review of the contents of the entire book. Thereafter, we have divided the book into four sections, including atomistic approaches (Chapters 2- 3), adsorption (Chapters 4-8), precipitation and dissolution (Chapters 9-11), and oxidation-reduction reactions (Chapters 11-14).
Author: Michael F. Hochella Publisher: Walter de Gruyter GmbH & Co KG ISBN: 1501509136 Category : Science Languages : en Pages : 620
Book Description
Volume 23 of Reviews in Mineralogy and accompanying MSA short course covers chemical reactions that take place at mineral-water interfaces. We believe that this book describes most of the important concepts and contributions that have driven mineral-water interface geochemistry to its present state. We begin in Chapter 1 with examples of the global importance of mineral-water interface reactions and a brief review of the contents of the entire book. Thereafter, we have divided the book into four sections, including atomistic approaches (Chapters 2- 3), adsorption (Chapters 4-8), precipitation and dissolution (Chapters 9-11), and oxidation-reduction reactions (Chapters 11-14).
Author: Eric H. Oelkers Publisher: Walter de Gruyter GmbH & Co KG ISBN: 1501508466 Category : Science Languages : en Pages : 588
Book Description
Volume 70 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Thermodynamics and Kinetics of Water-Rock Interaction held prior to the 19th annual V. M. Goldschmidt Conference in Davos, Switzerland (June 19-21, 2009). Contents: Thermodynamic Databases for Water-Rock Interaction Thermodynamics of Solid Solution-Aqueous Solution Systems Mineral Replacement Reactions Thermodynamic Concepts in Modeling Sorption at the Mineral-Water Interface Surface Complexation Modeling: Mineral Fluid Equilbria at the Molecular Scale The Link Between Mineral Dissolution/Precipitation Kinetics and Solution Chemistry Organics in Water-Rock Interactions Mineral Precipitation Kinetics Towards an Integrated Model of Weathering, Climate, and Biospheric Processes Approaches to Modeling Weathered Regolith Fluid-Rock Interaction: A Reactive Transport Approach Geochemical Modeling of Reaction Paths and Geochemical Reaction Networks
Author: Beena Rai Publisher: CRC Press ISBN: 1439840784 Category : Science Languages : en Pages : 400
Book Description
Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.
Author: Jincheng Du Publisher: John Wiley & Sons ISBN: 1118940245 Category : Technology & Engineering Languages : en Pages : 564
Book Description
A complete reference to computer simulations of inorganic glass materials In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems. The authors describe simulations of silica, silicate, aluminosilicate, borosilicate, phosphate, halide and oxyhalide glasses with up-to-date information and explore the challenges faced by researchers when dealing with these systems. Both classical and ab initio methods are examined and comparison with experimental structural and property data provided. Simulations of glass surfaces and surface-water reactions are also covered. Atomistic Simulations of Glasses includes multiple case studies and addresses a variety of applications of simulation, from elucidating the structure and properties of glasses for optical, electronic, architecture applications to high technology fields such as flat panel displays, nuclear waste disposal, and biomedicine. The book also includes: A thorough introduction to the fundamentals of atomistic simulations, including classical, ab initio, Reverse Monte Carlo simulation and topological constraint theory methods Important ingredients for simulations such as interatomic potential development, structural analysis methods, and property calculations are covered Comprehensive explorations of the applications of atomistic simulations in glass research, including the history of atomistic simulations of glasses Practical discussions of rare earth and transition metal-containing glasses, as well as halide and oxyhalide glasses In-depth examinations of glass surfaces and silicate glass-water interactions Perfect for glass, ceramic, and materials scientists and engineers, as well as physical, inorganic, and computational chemists, Atomistic Simulations of Glasses: Fundamentals and Applications is also an ideal resource for condensed matter and solid-state physicists, mechanical and civil engineers, and those working with bioactive glasses. Graduate students, postdocs, senior undergraduate students, and others who intend to enter the field of simulations of glasses would also find the book highly valuable.
Author: Donald J. DePaolo Publisher: Walter de Gruyter GmbH & Co KG ISBN: 1501508075 Category : Science Languages : en Pages : 556
Book Description
Volume 77 of Reviews in Mineralogy and Geochemistry focuses on important aspects of the geochemistry of geological CO2 sequestration. It is in large part an outgrowth of research conducted by members of the U.S. Department of Energy funded Energy Frontier Research Center (EFRC) known as the Center for Nanoscale Control of Geologic CO2 (NCGC). Eight out of the 15 chapters have been led by team members from the NCGC representing six of the eight partner institutions making up this center - Lawrence Berkeley National Laboratory (lead institution, D. DePaolo - PI), Oak Ridge National Laboratory, The Ohio State University, the University of California Davis, Pacific Northwest National Laboratory, and Washington University, St. Louis.
Author: Christine V. Putnis Publisher: MDPI ISBN: 3038978965 Category : Science Languages : en Pages : 220
Book Description
Reactions at mineral surfaces are central to all geochemical processes. As minerals comprise the rocks of the Earth, the processes occurring at the mineral–aqueous fluid interface control the evolution of the rocks and hence the structure of the crust of the Earth during processes such as metamorphism, metasomatism, and weathering. In recent years focus has been concentrated on mineral surface reactions made possible through the development of advanced analytical methods such as atomic force microscopy (AFM), advanced electron microscopies (SEM and TEM), phase shift interferometry, confocal Raman spectroscopy, and advanced synchrotron-based applications, to enable mineral surfaces to be imaged and analyzed at the nanoscale. Experiments are increasingly complemented by molecular simulations to confirm or predict the results of these studies. This has enabled new and exciting possibilities to elucidate the mechanisms that govern mineral–fluid reactions. In this Special Issue, “Mineral Surface Reactions at the Nanoscale”, we present 12 contributions that highlight the role and importance of mineral surfaces in varying fields of research.
Author: James D. Kubicki Publisher: John Wiley & Sons ISBN: 1118845080 Category : Science Languages : en Pages : 436
Book Description
Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Author: Susan Brantley Publisher: Springer Science & Business Media ISBN: 0387735631 Category : Science Languages : en Pages : 843
Book Description
Geochemical kinetics as a topic is now of importance to a wide range of geochemists in academia, industry, and government, and all geochemists need a rudimentary knowledge of the field. This book summarizes the fundamentals of geochemical kinetics with examples drawn especially from mineral dissolution and precipitation. It also encompasses discussion of high temperature processes and global geochemical cycle modeling. Analysis of textures of rocks, sediments, and mineral surfaces are incorporated throughout and provide a sub-theme of the book.
Author: Christophe Poinssot Publisher: Elsevier ISBN: 0857097199 Category : Technology & Engineering Languages : en Pages : 737
Book Description
Understanding radionuclide behaviour in the natural environment is essential to the sustainable development of the nuclear industry and key to assessing potential environmental risks reliably. Minimising those risks is essential to enhancing public confidence in nuclear technology. Scientific knowledge in this field has developed greatly over the last decade.Radionuclide behaviour in the natural environment provides a comprehensive overview of the key processes and parameters affecting radionuclide mobility and migration.After an introductory chapter, part one explores radionuclide chemistry in the natural environment, including aquatic chemistry and the impact of natural organic matter and microorganisms. Part two discusses the migration and radioecological behavior of radionuclides. Topics include hydrogeology, sorption and colloidal reactions as well as in-situ investigations. Principles of modelling coupled geochemical, transport and radioecological properties are also discussed. Part three covers application issues: assessment of radionuclide behaviour in contaminated sites, taking Chernobyl as an example, estimation of radiological exposure to the population, performance assessment considerations related to deep geological repositories, and remediation concepts for contaminated sites.With its distinguished editors and international team of expert contributors, Radionuclide behaviour in the natural environment is an essential tool for all those interested or involved in nuclear energy, from researchers, designers and industrial operators to environmental scientists. It also provides a comprehensive guide for academics of all levels in this field. - Provides a comprehensive overview of the key processes and parameters affecting radionuclide mobility and migration - Explores radionuclide chemistry in the natural environment - Discusses the migration and radioecological behaviour of radionuclides
Author: Michael F. Hochella
Author: Michael F. Hochella
Author: Eric H. Oelkers
Author: Beena Rai
Author: Jincheng Du
Author: Donald J. DePaolo
Author: Christine V. Putnis
Author: John-von-Neumann-Institut für Computing (Jülich)
Author: James D. Kubicki
Author: Susan Brantley
Author: Christophe Poinssot