Download or read book Molecular Modeling and Simulation written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2013-04-18 with total page 669 pages. Available in PDF, EPUB and Kindle. Book excerpt: Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Download or read book Foundations of Molecular Modeling and Simulation written by Edward J. Maginn and published by Springer Nature. This book was released on 2021-03-25 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.

Download or read book Na ion Batteries written by and published by John Wiley & Sons. This book was released on 2021-05-11 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers both the fundamental and applied aspects of advanced Na-ion batteries (NIB) which have proven to be a potential challenger to Li-ion batteries. Both the chemistry and design of positive and negative electrode materials are examined. In NIB, the electrolyte is also a crucial part of the batteries and the recent research, showing a possible alternative to classical electrolytes – with the development of ionic liquid-based electrolytes – is also explored. Cycling performance in NIB is also strongly associated with the quality of the electrode-electrolyte interface, where electrolyte degradation takes place; thus, Na-ion Batteries details the recent achievements in furthering knowledge of this interface. Finally, as the ultimate goal is commercialization of this new electrical storage technology, the last chapters are dedicated to the industrial point of view, given by two startup companies, who developed two different NIB chemistries for complementary applications and markets.

Download or read book Inorganic Nanosheets and Nanosheet Based Materials written by Teruyuki Nakato and published by Springer. This book was released on 2017-04-18 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on inorganic nanosheets, including various oxides, chalcogenides, and graphenes, that provide two-dimensional (2D) media to develop materials chemistry in broad fields such as electronics, photonics, environmental science, and biology. The application area of nanosheets and nanosheet-based materials covers the analytical, photochemical, optical, biological, energetic, and environmental research fields. All of these applications come from the low dimensionality of the nanosheets, which anisotropically regulate structures of solids, microspaces, and fluids. Understanding nanosheets from chemical, structural, and application aspects in relation to their "fully nanoscopic" characters will help materials scientists to develop novel advanced materials. This is the first book that accurately and concisely summarizes this field including exfoliation and intercalation chemistries of layered crystals. The book provides perspective on the materials chemistry of inorganic nanosheets. The first section describes fundamental aspects of nanosheets common to diverse applications: how unique structures and properties are obtained from nanosheets based on low dimensionality. The second section presents state-of-the-art descriptions of how the 2D nature of nanosheets is utilized in each application of the materials that are developed.

Download or read book Metal Air and Metal Sulfur Batteries written by Vladimir Neburchilov and published by CRC Press. This book was released on 2016-09-19 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal–air and metal–sulfur batteries (MABs/MSBs) represent one of the most efficient-energy storage technologies, with high round trip efficiency, a long life cycle, fast response at peak demand/supply of electricity, and decreased weight due to the use of atmospheric oxygen as one of the main reactants. This book presents an overview of the main MABs/MSBs from fundamentals to applications. Recent technological trends in their development are reviewed. It also offers a detailed analysis of these batteries at the material, component, and system levels, allowing the reader to evaluate the different approaches of their integration. The book provides a systematic overview of the components, design, and integration, and discusses current technologies, achievements, and challenges, as well as future directions. Each chapter focuses on a particular battery type including zinc–air batteries, lithium–air batteries, aluminum–air batteries, magnesium–air batteries, lithium–sulfur batteries, and vanadium–air redox flow batteries, and metal–sulfur batteries. Features the most recent advances made in metal–air/metal–sulfur batteries. Describes cutting-edge materials and technology for metal–air/metal–sulfur batteries. Includes both fundamentals and applications, which can be used to guide and promote materials as well as technology development for metal–air/metal–sulfur batteries. Provides a systematic overview of the components, design, and integration, and discusses current technologies, achievements, and challenges, as well as future directions. Covers a variety of battery types in depth, such as zinc–air batteries, lithium–air batteries, aluminum–air batteries, magnesium–air batteries, lithium–sulfur batteries, vanadium–air redox flow batteries, and metal–sulfur batteries.

Download or read book Atomic Scale Modelling of Electrochemical Systems written by Marko M. Melander and published by John Wiley & Sons. This book was released on 2021-09-09 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.

Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2023-09-16 with total page 617 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. - Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms - Covers the application of both MPI and GPU programming to molecular simulation - Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches - Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning

Download or read book Molecular Modeling and Theory in Chemical Engineering written by James Wei and published by Elsevier. This book was released on 2001-12-18 with total page 508 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years chemical engineers have become increasingly involved in the design and synthesis of new materials and products as well as the development of biological processes and biomaterials. Such applications often demand that product properties be controlled with precision. Molecular modeling, simulating chemical and molecular structures or processes by computer, aids scientists in this endeavor. Volume 28 of Advances in Chemical Engineering presents discussions of theoretical and computational methods as well as their applications to specific technologies.

Download or read book Molecular Thermodynamics Of Electrolyte Solutions Second Edition written by Lloyd L Lee and published by World Scientific. This book was released on 2021-01-07 with total page 295 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrolytes and salt solutions are ubiquitous in chemical industry, biology and nature. This unique compendium introduces the elements of the solution properties of ionic mixtures. In addition, it also serves as a bridge to the modern researches into the molecular aspects of uniform and non-uniform charged systems. Notable subjects include the Debye-Hückel limit, Pitzer's formulation, Setchenov salting-out, and McMillan-Mayer scale. Two new chapters on industrial applications — natural gas treating, and absorption refrigeration, are added to make the book current and relevant.This textbook is eminently suitable for undergraduate and graduate students. For practicing engineers without a background in salt solutions, this introductory volume can also be used as a self-study.

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 Molecular Modeling Theory written by Randall T. Cygan and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems. The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.

Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book High Performance Computing in Science and Engineering 13 written by Wolfgang E. Nagel and published by Springer Science & Business Media. This book was released on 2013-12-12 with total page 689 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2013. The reports cover all fields of computational science and engineering ranging from CFD via computational physics and chemistry to computer science with a special emphasis on industrially relevant applications. Presenting results of one of Europe’s leading systems this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for both the scientist and the engineer. The book comes with a wealth of coloured illustrations and tables of results.

Download or read book An Introduction to Aqueous Electrolyte Solutions written by Margaret Robson Wright and published by John Wiley & Sons. This book was released on 2007-06-05 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: An Introduction to Aqueous Electrolyte Solutions is a comprehensive coverage of the subject including the development of key concepts and theory that focus on the physical rather than the mathematical aspects. Important links are made between the study of electrolyte solutions and other branches of chemistry, biology, and biochemistry, making it a useful cross-reference tool for students studying this important area of electrochemistry. Carefully developed throughout, each chapter includes intended learning outcomes and worked problems and examples to encourage student understanding of this multidisciplinary subject. * a comprehensive introduction to aqueous electrolyte solutions including the development of key concepts and theories * emphasises the connection between observable macroscopic experimental properties and interpretations made at the molecular level * key developments in concepts and theory explained in a descriptive manner to encourage student understanding * includes worked problems and examples throughout An invaluable text for students taking courses in chemistry and chemical engineering, this book will also be useful for biology, biochemistry and biophysics students required to study electrochemistry.

Download or read book Molecular Technology Volume 3 written by Hisashi Yamamoto and published by John Wiley & Sons. This book was released on 2019-08-05 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: Edited by foremost leaders in chemical research together with a number of distinguished international authors, this third volume summarizes the most important and promising recent developments in material science in one book. Interdisciplinary and application-oriented, this ready reference focuses on innovative methods, covering new developments in photofunctional materials, polymer chemistry, surface science and more. Of great interest to chemists as well as material scientists alike.

Download or read book Developability of Biotherapeutics written by Sandeep Kumar and published by CRC Press. This book was released on 2015-11-18 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Biopharmaceuticals are emerging as frontline medicines to combat several life-threatening and chronic diseases. However, such medicines are expensive to develop and produce on a commercial scale, contributing to rising healthcare costs. Developability of Biotherapeutics: Computational Approaches describes applications of computational and molecular

Download or read book Activity Coefficients in Electrolyte Solutions written by Kenneth S. Pitzer and published by CRC Press. This book was released on 2018-05-04 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book was first published in 1991. It considers the concepts and theories relating to mostly aqueous systems of activity coefficients.