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Theoretical Studies Of Molecular Structure Dynamics And Reactivity At Liquid Interfaces
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Book Synopsis Molecular Dynamics by : Perla Balbuena
Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Book Synopsis Chemical Bonding at Surfaces and Interfaces by : Anders Nilsson
Download or read book Chemical Bonding at Surfaces and Interfaces written by Anders Nilsson and published by Elsevier. This book was released on 2011-08-11 with total page 533 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. - Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts - This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component - Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing - Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces
Book Synopsis Liquid-Liquid InterfacesTheory and Methods by : Alexander G. Volkov
Download or read book Liquid-Liquid InterfacesTheory and Methods written by Alexander G. Volkov and published by CRC Press. This book was released on 2020-11-26 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: Update your knowledge of the chemical, biological, and physical properties of liquid-liquid interfaces with Liquid-Liquid Interfaces: Theory and Methods. This valuable reference presents a broadly based account of current research in liquid-liquid interfaces and is ideal for researchers, teachers, and students. Internationally recognized investigators of electrochemical, biological, and photochemical effects in interfacial phenomena share their own research results and extensively review the results of others working in their area. Because of its unusually wide breadth, this book has something for everyone interested in liquid-liquid interfaces. Topics include interfacial and phase transfer catalysis, electrochemistry and colloidal chemistry, ion and electron transport processes, molecular dynamics, electroanalysis, liquid membranes, emulsions, pharmacology, and artificial photosynthesis. Enlightening discussions explore biotechnological applications, such as drug delivery, separation and purification of nuclear waste, catalysis, mineral extraction processes, and the manufacturing of biosensors and ion-selective electrodes. Liquid-Liquid Interfaces: Theory and Methods is a well-written, informative, one-stop resource that will save you time and energy in your search for the latest information on liquid-liquid interfaces.
Book Synopsis Liquid Interfaces In Chemical, Biological And Pharmaceutical Applications by : Alexander G. Volkov
Download or read book Liquid Interfaces In Chemical, Biological And Pharmaceutical Applications written by Alexander G. Volkov and published by CRC Press. This book was released on 2001-01-30 with total page 878 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides a comprehensive treatment of surface chemistry and its applications to chemical engineering, biology, and medicine. Focuses on the chmical and physical structure of oil-water interfaces and membrane surfaces. Details interfacial potentials, ion solvation, and electrostatic instabilities in double layers.
Book Synopsis Chemical Reactivity in Liquids by : Michael Moreau
Download or read book Chemical Reactivity in Liquids written by Michael Moreau and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 617 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding chemical reactivity has been the permanent concern of chemists from time immemorial. If we were able to understand it and express it quantitatively there would practically remain no unsolved mystery, and reactions would be fully predictable, with their products and rates and even side reactions. The beautiful developments of thermodynamics through the 19th century supplied us with the knowledge of the way a reactions progresses, and the statistical view initiated by Gibbs has progressively led to an unders tanding closer to the microscopic phenomena. But is was always evident to all that these advances still left our understanding of chemical reactivity far behind our empirical knowledge of the chemical reaction in its practically infinite variety. The advances of recent years in quantum chemistry and statistical mechanics, enhanced by the present availability of powerful and fast compu ters, are very fast changing this picture, and bringing us really close to a microscopic understanding of chemical equilibria, reaction rates, etc.... This is the reason why our Society encouraged a few years ago the initiative of Professor Savo Bratos who, with a group of French colleagues, prepared an impressive study on "Reactivite chimique en phase liquide", a prospective report which was jointly published by the Societe Fran
Book Synopsis Reviews in Computational Chemistry, Volume 28 by : Abby L. Parrill
Download or read book Reviews in Computational Chemistry, Volume 28 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2015-04-29 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protein Folding Pathways Assessing Structural Predictions of Protein-Protein Recognition Kinetic Monte Carlo Simulation of Electrochemical Systems Reactivity and Dynamics at Liquid Interfaces
Book Synopsis Encyclopedia of Interfacial Chemistry by :
Download or read book Encyclopedia of Interfacial Chemistry written by and published by Elsevier. This book was released on 2018-03-29 with total page 5276 pages. Available in PDF, EPUB and Kindle. Book excerpt: Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Seven Volume Set summarizes current, fundamental knowledge of interfacial chemistry, bringing readers the latest developments in the field. As the chemical and physical properties and processes at solid and liquid interfaces are the scientific basis of so many technologies which enhance our lives and create new opportunities, its important to highlight how these technologies enable the design and optimization of functional materials for heterogeneous and electro-catalysts in food production, pollution control, energy conversion and storage, medical applications requiring biocompatibility, drug delivery, and more. This book provides an interdisciplinary view that lies at the intersection of these fields. Presents fundamental knowledge of interfacial chemistry, surface science and electrochemistry and provides cutting-edge research from academics and practitioners across various fields and global regions
Book Synopsis Summaries of Projects Completed in Fiscal Year ... by : National Science Foundation (U.S.)
Download or read book Summaries of Projects Completed in Fiscal Year ... written by National Science Foundation (U.S.) and published by . This book was released on 1979 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Summaries of Projects Completed by : National Science Foundation (U.S.)
Download or read book Summaries of Projects Completed written by National Science Foundation (U.S.) and published by . This book was released on with total page 728 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Summaries of Projects Completed in Fiscal Year ... by :
Download or read book Summaries of Projects Completed in Fiscal Year ... written by and published by . This book was released on with total page 752 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Adventures in Chemical Physics by : R. Stephen Berry
Download or read book Adventures in Chemical Physics written by R. Stephen Berry and published by John Wiley & Sons. This book was released on 2005-11-28 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Adventures in Chemical Physics continues to report recent advances with significant, up-to-date chapters by internationally recognized researchers from a variety of prestigious academic and professional institutions such as McGill University, the University of Pennsylvania, the Lawrence Berkeley National Laboratory, Tel Aviv University, and the University of Chicago.
Book Synopsis Surface and Interface Science, Volumes 7 and 8 by : Klaus Wandelt
Download or read book Surface and Interface Science, Volumes 7 and 8 written by Klaus Wandelt and published by John Wiley & Sons. This book was released on 2020-03-30 with total page 1002 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dieses einzigartige Handbuch in zehn Bänden behandelt alle grundlegenden Aspekte der Oberflächen- und Grenzflächenwissenschaften, bietet für Wissenschaftler der Fachrichtung einen umfassenden Überblick über das Forschungsgebiet und eignet sich als Einführung für alle, die neu in dem Fachgebiet sind.
Book Synopsis Surface and Interface Science, Volume 7 by : Klaus Wandelt
Download or read book Surface and Interface Science, Volume 7 written by Klaus Wandelt and published by Wiley-VCH. This book was released on 2020-01-10 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering interface science from a novel surface science perspective, this seven-volume handbook offers a comprehensive overview of both these and numerous other topics. The initial chapters treat basic fundamentals on such topics as vacuum technology, while general chapters -- where appropriate -- describe theoretical methods and provide models to help explain the respective phenomena, such as band structure calculations, chemisorption and segregation. Additionally, short references to more specialized methodology accompany the descriptions of the most important techniques. Ideal as a reference for scientists in the field, as well as an introduction to current methods for newcomers.
Download or read book Physics Briefs written by and published by . This book was released on 1992 with total page 820 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications Publisher : ISBN 13 : Total Pages :1160 pages Book Rating :4.:/5 (319 download)
Book Synopsis Fiscal Year 1986 Department of Energy Authorization (basic Research Programs) by : United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications
Download or read book Fiscal Year 1986 Department of Energy Authorization (basic Research Programs) written by United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications and published by . This book was released on 1985 with total page 1160 pages. Available in PDF, EPUB and Kindle. Book excerpt:
