Ab Initio Study of Structure and Dynamics of Bulk, Surface and the Mineral/aqueous Fluid Interface Regions PDF Download

Author: Ying Chen
Publisher:
ISBN: 9781321661941
Category :
Languages : en
Pages : 113

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Book Description
Structures and Dynamics of bulk, surface and the mineral/aqueous fluid interface regions for geochemically important metal oxide/oxihydroxides including goethite, hematite and corundum have been investigated by performing Ab Initio study. In this dissertation, plane-wave based static optimization is used to calculate structural and electronic structural properties of mineral bulk and surface systems. Ab-initio Molecular Dynamics (AIMD) is employed to probe the dynamics properties of mineral/aqueous fluid interfaces. In the first part, the experimental and computational progress has been introduced in chapter 1. The theoretical backgrounds and applications including first principle methods as well as AIMD are briefly summarized in chapter 2. In the second part, the properties of mineral bulk materials are calculated and analyzed in chapter 3. The comparison of experimental and computational in structural results provides an overall understanding of the accuracies of various applications and methods in first principle framework. The analysis of electronic structure gives insight about different first principle methods in simulation. In the third part, simulations of different surface and aqueous fluid interfaces of minerals (goethite (100) in chapter 4, hematite (001) and (012) in chapter 5, corundum (001) in chapter 6) are carried out. The interaction of ordered water layers with those mineral surfaces is of great interest for both fundamental science and applications. Different studies including water adsorption process on surface, interfacial hydrogen bond analysis, types of water molecules analysis, projected density of states for interfacial atoms, electron density profiles and etc have been used to investigate the ordered water layers on surfaces.

Author: James D. Kubicki
Publisher: John Wiley & Sons
ISBN: 1118845161
Category : Science
Languages : en
Pages : 440

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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: Vladimir M. Gun'ko
Publisher: CRC Press
ISBN: 1466551682
Category : Science
Languages : en
Pages : 1043

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Book Description
Properties and applications of high surface area materials depend on interfacial phenomena, including diffusion, sorption, dissolution, solvation, surface reactions, catalysis, and phase transitions. Among the physicochemical methods that give useful information regarding these complex phenomena, nuclear magnetic resonance (NMR) spectroscopy is the most universal, yielding detailed structural data regarding molecules, solids, and interfaces. Nuclear Magnetic Resonance Studies of Interfacial Phenomena summarizes NMR research results collected over the past three decades for a wide range of materials—from nanomaterials and nanocomposites to biomaterials, cells, tissues, and seeds. This book describes the applications of important new NMR spectroscopic methods to a variety of useful materials and compares them with results from other techniques such as adsorption, differential scanning calorimetry, thermally stimulated depolarization current, dielectric relaxation spectroscopy, infrared spectroscopy, optical microscopy, and small-angle and wide-angle x-ray scattering. The text explores the application of NMR spectroscopy to examine interfacial phenomena in objects of increasing complexity, beginning with unmodified and modified silica materials. It then describes properties of various mixed oxides with comparisons to individual oxides and also describes carbon materials such as graphite and carbon nanotubes. Chapters deal with carbon–mineral hybrids and their mosaic surface structures, and interfacial phenomena at the surface of natural and synthetics polymers. They also explore a variety of biosystems, which are much more complex, including biomacromolecules (proteins, DNA, and lipids), cells and tissues, and seeds and herbs. The authors cover trends in interfacial phenomena investigations, and the final chapter describes NMR and other methods used in the book. This text presents a comprehensive description of a large array of hard and soft materials, allowing the analysis of the structure–property relationships and generalities on the interfacial behavior of materials and adsorbates.

Author: Susan Brantley
Publisher: Springer Science & Business Media
ISBN: 0387735631
Category : Science
Languages : en
Pages : 843

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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: A. Gonis
Publisher: Springer
ISBN: 9781461364993
Category : Science
Languages : en
Pages : 371

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Book Description
It is almost self-evident that surface and interface science, coupled with the electronic structure of bulk materials, playa fundamental role in the understanding of materials properties. If one is to have any hope of understanding such properties as catalysis, microelectronic devices and contacts, wear, lubrication, resistance to corrosion, ductility, creep, intragranular fracture, toughness and strength of steels, adhesion of protective oxide scales, and the mechanical properties of ceramics, one must address a rather complex problem involving a number of fundamental parameters: the atomic and electronic structure, the energy and chemistry of surface and interface regions, diffusion along and across interfaces, and the response of an interface to stress. The intense need to gain an understanding of the properties of surfaces and interfaces is amply attested to by the large number of conferences and workshops held on surface and interface science. Because of this need, the fields of surface and interface science have been established in their own right, although their development presently lags behind that of general materials science associated with bulk, translationally invariant systems. There are good reasons to expect this situation to change rather dramatically in the next few years. Existing techniques for investigating surfaces and interfaces have reached maturity and are increasingly being applied to systems of practical relevance. New techniques are still being created, which drastically widen the scope of applicability of surface and interface studies. On the experimental side, new microscopies are bearing fruit.

Author: Nikola Kallay
Publisher: CRC Press
ISBN: 9780824700065
Category : Science
Languages : en
Pages : 780

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Book Description
An examination of the theoretical foundations of the kinetics and thermodynamics of solid-liquid interfaces, as well as state-of-the-art industrial applications, this book presents information on surface and colloidal chemical processes and evaluates vital analytical tools such as atomic force microscopy, surface force apparatus measurements, and photon correlation spectroscopy.

Author: Hans-Jürgen Butt
Publisher: John Wiley & Sons
ISBN: 3527836160
Category : Science
Languages : en
Pages : 485

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Book Description
Physics and Chemistry of Interfaces Comprehensive textbook on the interdisciplinary field of interface science, fully updated with new content on wetting, spectroscopy, and coatings Physics and Chemistry of Interfaces provides a comprehensive introduction to the field of surface and interface science, focusing on essential concepts rather than specific details, and on intuitive understanding rather than convoluted math. Numerous high-end applications from surface technology, biotechnology, and microelectronics are included to illustrate and help readers easily comprehend basic concepts. The new edition contains an increased number of problems with detailed, worked solutions, making it ideal as a self-study resource. In topic coverage, the highly qualified authors take a balanced approach, discussing advanced interface phenomena in detail while remaining comprehensible. Chapter summaries with the most important equations, facts, and phenomena are included to aid the reader in information retention. A few of the sample topics included in Physics and Chemistry of Interfaces are as follows: Liquid surfaces, covering microscopic picture of a liquid surface, surface tension, the equation of Young and Laplace, and curved liquid surfaces Thermodynamics of interfaces, covering surface excess, internal energy and Helmholtz energy, equilibrium conditions, and interfacial excess energies Charged interfaces and the electric double layer, covering planar surfaces, the Grahame equation, and limitations of the Poisson-Boltzmann theory Surface forces, covering Van der Waals forces between molecules, macroscopic calculations, the Derjaguin approximation, and disjoining pressure Physics and Chemistry of Interfaces is a complete reference on the subject, aimed at advanced students (and their instructors) in physics, material science, chemistry, and engineering. Researchers requiring background knowledge on surface and interface science will also benefit from the accessible yet in-depth coverage of the text.

Author: Mark Van Schilfgaarde
Publisher:
ISBN:
Category :
Languages : en
Pages : 48

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Book Description
This work was to develop and apply density-functional methods to semiconductor surfaces and interfaces. The method of Linear Muffin Tin Orbitals (LMTO) was used to make a detailed study of the properties of the ideal metal/GaAs interface. This was the first systematic study of the properties of a Schottky barrier using a first-principles method, and these explicit calculations shed light on some of the many theories which have been advanced to explain its observed pinning behavior. This work was pursued further along two lines. First, some As antisite defects were incorporated in planes near the metal interface, to determine to what extent they alter the Schottky barrier pinning position. The early stages of Schottky barrier formation are also studied using the LMTO method. This work confirms the tight-binding picture that potential of the first layer of GaAs deepens as Al is deposited. We also predict the Al atom favors the Ga site over the As site; and that the reconstructed free GaAs surface partially (but not completely) dereconstructs as metal adatoms are deposited. We are hopeful that this approach will quantitatively predict donor and acceptor levels, and pinpoint the evolution of the interfacial dipole and the onset of metallization.

Author: Harald Ibach
Publisher: Springer Science & Business Media
ISBN: 3540347097
Category : Science
Languages : en
Pages : 653

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Book Description
This graduate-level textbook covers the major developments in surface sciences of recent decades, from experimental tricks and basic techniques to the latest experimental methods and theoretical understanding. It is unique in its attempt to treat the physics of surfaces, thin films and interfaces, surface chemistry, thermodynamics, statistical physics and the physics of the solid/electrolyte interface in an integral manner, rather than in separate compartments. It is designed as a handbook for the researcher as well as a study-text for graduate students. Written explanations are supported by 350 graphs and illustrations.

Author: Donald J. DePaolo
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 1501508075
Category : Science
Languages : en
Pages : 556

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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.