Download or read book Atomistic Simulations of the Dioctahedral 2 written by Aric George Newton and published by . This book was released on 2012 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: The abundance and reactivity of 2:1 phyllosilicate minerals (e.g. mica, vermiculite, smectite, illite, and pyrophyllite) have made them a subject of much research. The permanent structural and variable edge charge that these minerals possess provides a diverse set of modes through which surface reactions occur. Surface reactions due to permanent charge occur at the basal surface or in the interlayer of the phyllosilicate sheet. These reactions are well characterized and understood at multiple length scales in geochemistry (i.e. from the angstrom to the micron scale). This understanding arises from the detailed atomic-scale description of the bulk mineral structure and the origin of the permanent charge in isomorphic substitutions within the mineral structure. Variable charge arises from acid-base reactions at the edges of the 2:1 phyllosilicates sheets. These edge surface reactions are important in the retention of ions, stabilization of soil organic matter, rheological properties and colloidal behavior of clay minerals, and the dissolution kinetics of the 2:1 phyllosilicates. Despite the importance of the edge to the reactivity and other surface properties of these minerals, an atomistic description of the edge structure is lacking. Periodic bond chain (PBC) theory identifies the dominant edges and nanoparticulate morphologies of 2:1 phyllosilicate minerals. Initial atomic structures of the 2:1 phyllosilicate edges and pyrophyllite nanoparticle defined by PBC theory were simulated using molecular dynamics (MD). The equilibrium edge structures reveal that the chemistry of the aluminum (Al) at the edge-water interface plays an important role in the inherent disorder of the 2:1 phyllosilicate edges. The edge Al atoms respond to increases in local surface charge by decreasing the number of coordinating oxygen atoms. The edge Al atoms assume four different polyhedral morphologies (i.e. octahedral, square pyramidal, trigonal bipyramidal, and tetrahedral Al polyhedra). The development of a trigonal bipyramidal Al structure indirectly creates an inverted Si tetrahedron that is consistent with a near-forgotten model of smectite structure. This non-planar and irregular structure of the mineral edge creates an interfacial water structure that is distinct from that of the 2:1 phyllosilicate basal surface. The water self-diffusion coefficient at the surface is two orders of magnitude less at the interface than in the bulk water. Monovalent cation complexes at the edge interface almost exclusively form inner-sphere surface complexes. These cationic edge surface complexes can form at any one of three non-equivalent vacancies at the 2:1 phyllosilicate edge. Dimeric surface complexes begin to form with increasing cation surface excess as the pH increases. These MD simulations of the 2:1 phyllosilicate edges, nanoparticles, and cationic edge surface complexes demonstrate the complexity of the edge surface structure and reactivity. These insights from MD simulations provide support for interpretations of experimental results that heretofore could not be tested. In addition, these results demonstrate that a high-quality set of atomic interaction parameters derived from ab initio simulations of atomic clusters can be used to predict complex mineral structures.
Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-12 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Surface and Interface Chemistry of Clay Minerals written by Robert Schoonheydt and published by Elsevier. This book was released on 2018-11-05 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: Surface and Interface Chemistry of Clay Minerals, Volume 9, delivers a fundamental understanding of the surface and interface chemistry of clay minerals, thus serving as a valuable resource for researchers active in the fields of materials chemistry and sustainable chemistry. Clay minerals, with surfaces ranging from hydrophilic, to hydrophobic, are widely studied and used as adsorbents. Adsorption can occur at the edges and surfaces of clay mineral layers and particles, and in the interlayer region. This diversity in properties and the possibility to tune the surface properties of clay minerals to match the properties of adsorbed molecules is the basis for study. This book requires a fundamental understanding of the surface and interface chemistry of clay minerals, and of the interaction between adsorbate and adsorbent. It is an essential resource for clay scientists, geologists, chemists, physicists, material scientists, researchers, and students. - Presents scientists and engineers with a resource they can rely on for their own research and work involving clay minerals - Includes an in-depth look at ion exchange, adsorption of inorganic and organic molecules, including polymers and proteins, and catalysis occurring at the surfaces of clay minerals - Includes materials chemistry of clay minerals with chiral clay minerals, optical materials and functional films
Download or read book Hybrid Organic Inorganic Interfaces written by Marie Helene Delville and published by John Wiley & Sons. This book was released on 2017-12-04 with total page 1009 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hybrid organic-inorganic materials and the rational design of their interfaces open up the access to a wide spectrum of functionalities not achievable with traditional concepts of materials science. This innovative class of materials has a major impact in many application domains such as optics, electronics, mechanics, energy storage and conversion, protective coatings, catalysis, sensing and nanomedicine. The properties of these materials do not only depend on the chemical structure, and the mutual interaction between their nano-scale building blocks, but are also strongly influenced by the interfaces they share. This handbook focuses on the most recent investigations concerning the design, control, and dynamics of hybrid organic-inorganic interfaces, covering: (i) characterization methods of interfaces, (ii) innovative computational approaches and simulation of interaction processes, (iii) in-situ studies of dynamic aspects controlling the formation of these interfaces, and (iv) the role of the interface for process optimization, devices, and applications in such areas as optics, electronics, energy and medicine.
Download or read book Layered Mineral Structures and their Application in Advanced Technologies written by M.F. Brigatti and published by The Mineralogical Society of Great Britain and Ireland. This book was released on 2011-11-15 with total page 393 pages. Available in PDF, EPUB and Kindle. Book excerpt: Layered materials, because of their particular atomic arrangement, are commonly 2characterized by physical and chemical properties of great interest in numerous technological and environmental processes and applications, as better detailed in the body of this volume. Most of these properties play a significant role in Earth sciences, environmental sciences, technology, biotechnology, material sciences and many other scientific areas. The surface properties of layered materials control important interaction processes, such as coagulation, aggregation, sedimentation, filtration, catalysis and ionic transport in porous media. Layered minerals also control many aspects of Earths rheology, i.e. the movement of geological masses, at least as far down as the lower crust. Given this frameset, it should be no surprise that the extremely large field of investigation of these materials can, and in most of the cases must, be approached from several different viewpoints. However, providing full coverage of the immense literature devoted to all the topics above may be impractical, if not impossible. Nevertheless, providing our students, to whom this book is addressed, with fundamental knowledge on different disciplines and providing examples demonstrating the application of these foundations in their daily research, is feasible and certainly useful.
Download or read book Natural and Engineered Clay Barriers written by and published by Elsevier. This book was released on 2015-05-14 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: Clays are used as barriers for the isolation of landfills and contaminated sites. They are envisioned as long-term storage media for hazardous materials and radioactive wastes, and as seals in the case of geological CO2 sequestration or energy storage. Clay properties greatly influence the integrity, efficiency, and safety of these applications. Natural and Engineered Clay Barriers provides a clear view of the fundamental properties of clay materials and how these properties affect their engineering applications. This volume focuses on how the mass transfer properties (hydraulic permeability, gas fluxes, molecular diffusion, semi-permeable membrane properties), geochemical reactivity (adsorption, dissolution) and mechanical properties of clay barriers at the macroscale are influenced by phenomena that occur at clay mineral - water interfaces. - Examines clay properties from the molecular to the macroscopic scale - Addresses experimental and modeling issues - Authored by experts in the properties of clay barriers
Download or read book Handbook of Soil Sciences Two Volume Set written by Pan Ming Huang and published by CRC Press. This book was released on 2018-10-03 with total page 2249 pages. Available in PDF, EPUB and Kindle. Book excerpt: An evolving, living organic/inorganic covering, soil is in dynamic equilibrium with the atmosphere above, the biosphere within, and the geology below. It acts as an anchor for roots, a purveyor of water and nutrients, a residence for a vast community of microorganisms and animals, a sanitizer of the environment, and a source of raw materials for co
Download or read book Clay Mineralogy Spectroscopic and Chemical Determinative Methods written by M.H. Repacholi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: A knowledge of clay is important in many spheres of scientific endeav our, particularly in natural sciences such as geology, mineralogy and soil science, but also in more applied areas like environmental and mater ials science. Over the last two decades research into clay mineralogy has been strongly influenced by the development and application of a num ber of spectroscopic techniques which are now able to yield information about clay materials at a level of detail that previously would have seemed inconceivable. This information relates not only to the precise characterization of the individual clay components themselves, but also to the ways in which these components interact with a whole range of absorbate molecules. At present, however, the fruits of this research are to be found principally in a somewhat widely dispersed form in the scientific journals, and it was thus considered to be an appropriate time to bring together a compilation of these spectroscopic techniques in a way which would make them more accessible to the non-specialist. This is the primary aim of this book. The authors of the various chapters first describe the principles and instrumentation of the individual spectro scopic techniques, assuming a minimum of prior knowledge, and then go on to show how these methods have been usefully applied to clay mineralogy in its broadest context.
Download or read book 18th General Meeting of the International Mineralogical Association written by International Mineralogical Association. General Meeting and published by . This book was released on 2002 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Minerals and Reactions at the Atomic Scale written by Peter R. Buseck and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 27 of Reviews in Mineralogy provides a background to the TEM as a mineralogical tool, to give an introduction to the principles underlying its operation, and to explore mineralogical applications and ways in which electron microscopy can augment our knowledge of mineral structures, chemistry, and origin. Much time will be devoted to mineralogical applications. It provides sufficient information to allow mineralogists and petrologists to have an informed understanding of the data produced by transmission electron microscopy and to have enough knowledge and experience to undertake initial studies on their own. The opening chapters cover the principles of electron microscopy and chemical analysis using the TEM; while the following chapters consider mineralogical, petrological, and geochemical applications and their implications, for both low- and high-temperature geological environments. The Mineralogical Society of America sponsored a short courses in conjunction with their annual meetings with the Geological Society of America, and this volume represents the proceedings of the eighteenth in the sequence. This TEM course was convened October 23-25, 1992, at Hueston Woods State Park, College Comer, Ohio.
Download or read book Green Chemistry and Computational Chemistry written by Liliana L. Mammino and published by Elsevier. This book was released on 2021-11-17 with total page 510 pages. Available in PDF, EPUB and Kindle. Book excerpt: Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices.Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice. - Highlights the benefits of green and theoretical chemistry groups working together to tackle sustainability issues across both academia and industry - Supports readers in easily selecting the most appropriate path through the book for their own needs - Presents a range of examples examining the practical implications and outcomes of interdisciplinary approaches
Download or read book Computer Simulation of Solids written by Charles Richard Arthur Catlow and published by Springer. This book was released on 1982 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Atomistic Simulation of Materials written by David J. Srolovitz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.
Download or read book Industrial Applications of Molecular Simulations written by Marc Meunier and published by CRC Press. This book was released on 2016-04-19 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu
Download or read book Kinetics of Water Rock Interaction written by Susan Brantley and published by Springer Science & Business Media. This book was released on 2007-12-29 with total page 843 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Chemical Abstracts written by and published by . This book was released on 2002 with total page 2710 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Layer Silicates written by Sturges W. Bailey and published by . This book was released on 1967 with total page 490 pages. Available in PDF, EPUB and Kindle. Book excerpt:
