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Computational Design Of Battery Materials
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Book Synopsis Computational Design of Battery Materials by : Dorian A. H. Hanaor
Download or read book Computational Design of Battery Materials written by Dorian A. H. Hanaor and published by Springer. This book was released on 2024-03-09 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents an essential survey of the state of the art in the application of diverse computational methods to the interpretation, prediction, and design of high-performance battery materials. Rechargeable batteries have become one of the most important technologies supporting the global transition from fossil fuels to renewable energy sources. Aided by the growth of high-performance computing and machine learning technologies, computational methods are being applied to design the battery materials of the future and pave the way to a more sustainable energy economy. In this contributed collection, leading battery material researchers from across the globe share their methods, insights, and expert knowledge in the application of computational methods for battery material design and interpretation. With chapters featuring an array of computational techniques applied to model the relevant properties of cathodes, anodes, and electrolytes, this book provides the ideal starting point for any researcher looking to integrate computational tools in the development of next-generation battery materials and processes.
Book Synopsis Computational Design of Battery Materials by : Dorian A. H. Hanaor
Download or read book Computational Design of Battery Materials written by Dorian A. H. Hanaor and published by Springer Nature. This book was released on with total page 589 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Design of Batteries from Materials to Systems by :
Download or read book Computational Design of Batteries from Materials to Systems written by and published by . This book was released on 2017 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer models are helping to accelerate the design and validation of next generation batteries and provide valuable insights not possible through experimental testing alone. Validated 3-D physics-based models exist for predicting electrochemical performance, thermal and mechanical response of cells and packs under normal and abuse scenarios. The talk describes present efforts to make the models better suited for engineering design, including improving their computation speed, developing faster processes for model parameter identification including under aging, and predicting the performance of a proposed electrode material recipe a priori using microstructure models.
Book Synopsis Computational Design and Characterization of New Battery Materials by : Jón Steinar Garðarsson Mýrdal
Download or read book Computational Design and Characterization of New Battery Materials written by Jón Steinar Garðarsson Mýrdal and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Design of Engineering Materials by : Yong Du
Download or read book Computational Design of Engineering Materials written by Yong Du and published by Cambridge University Press. This book was released on 2023-04-30 with total page 499 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presenting the fundamentals, key multiscale methods, and case studies for computational design of engineering materials.
Book Synopsis High Accuracy Computational Methods for Lithium Ion Battery Materials by : Eric Richard Fadel
Download or read book High Accuracy Computational Methods for Lithium Ion Battery Materials written by Eric Richard Fadel and published by . This book was released on 2020 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt: The ongoing research to improve the performance of Lithium-ion batteries has required the study of increasingly complex physical and chemical phenomena. In this context, the use of computational tools to quantitatively assess these phenomena has proven crucial for advancing the Lithium-ion battery technology. However, recent areas of research, ranging from studying the di↵diffusion of Lithium ions across solid polymer or ionic salt electrolytes, to the calculation of the voltage curve and discharge rate for complex transition metal oxide electrodes, has pushed Lithium-ion battery research beyond the framework of common computational methods, compromising the accuracy of these tools. Thus, there is an increasing need to use more accurate computational tools, or develop new ones, that could still be used in practice to design battery materials. This project presents how more accurate methods can be used to compute voltage curves for Lithium-ion cathode materials, determine the voltage stability of organic electrolyte, or predict the conductivity of di↵different electrolyte materials. The motivation for the use of higher accuracy methods is emphasized for each application by showing the limitations of commonly used methods. In particular, the achieved accuracy enables an enhanced understanding of the specific, complex physical and chemical phenomena at the heart of Lithium-ion battery limitations, which is crucial to the design of better battery materials.
Book Synopsis Excel Computational Design Tool: Multifunctional Structure-Battery Materials by :
Download or read book Excel Computational Design Tool: Multifunctional Structure-Battery Materials written by and published by . This book was released on 2003 with total page 20 pages. Available in PDF, EPUB and Kindle. Book excerpt: This report describes a computational Structure-Battery Design Tool (SBDT) developed at the Naval Research Laboratory for analyzing the mechanical and electrical performance of multifunctional structure-battery materials configured in prismatic beam geometries. SBDT is implemented in Excel spreadsheet form and is capable of analyzing composite designs with several cross-section geometries including circular-annular rectangular-annular, arbitrary-box, and multilayers. Instructions for using the SBDT and an overview of the calculations performed therein are included below.
Book Synopsis Nanostructured Materials Engineering and Characterization for Battery Applications by : Amadou Belal Gueye
Download or read book Nanostructured Materials Engineering and Characterization for Battery Applications written by Amadou Belal Gueye and published by Elsevier. This book was released on 2024-06-28 with total page 715 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanostructured Materials Engineering and Characterization for Battery Applications is designed to help solve fundamental and applied problems in the field of energy storage. Broken up into four separate sections, the book begins with a discussion of the fundamental electrochemical concepts in the field of energy storage. Other sections look at battery materials engineering such as cathodes, electrolytes, separators and anodes and review various battery characterization methods and their applications. The book concludes with a review of the practical considerations and applications of batteries.This will be a valuable reference source for university professors, researchers, undergraduate and postgraduate students, as well as scientists working primarily in the field of materials science, applied chemistry, applied physics and nanotechnology. Presents practical consideration for battery usage such as LCA, recycling and green batteries Covers battery characterization techniques including electrochemical methods, microscopy, spectroscopy and X-ray methods Explores battery models and computational materials design theories
Book Synopsis Computational Design of Novel Electrodes for Alkali-ion Batteries by : Xingyu Guo
Download or read book Computational Design of Novel Electrodes for Alkali-ion Batteries written by Xingyu Guo and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The alkali-ion batteries are the key to unlock the bottleneck of the renewable energy storage and pave the way for a renewable-powered future. Battery technologies for grid-scale energy storage systems requires low costs, safety, high efficiency and high sustainability. In this dissertation, we present not only in-depth understandings of the electrode working mechanism but also develop novel cathode materials for alkali-ion batteries using first principles calculations. We divide the dissertation into four project-based parts. In the first project, we performed a comprehensive study of Prussian blue and its analogues (PBAs) cathodes in aqueous sodium-ion batteries. Using density functional theory calculations, we proposed a general rule of the phase transition that dry PBAs generally undergo a phase transition from a rhombohedral Na2PR(CN)6 (where P and R are transition metals) to a tetragonal/cubic PR(CN)6 during Na extraction, which is in line with experimental observations. Using a grand potential phase diagram construction, we show that existence of lattice water and Na co-intercalation contribute to both higher energy density and better cycling stability. We also identified four new PBA compositions {Na2CoMn(CN)6, Na2NiMn(CN)6, Na2CuMn(CN)6 and Na2ZnMn(CN)6--that show great promise as cathodes for aqueous rechargeable Na-ion batteries. In the second project, we developed design rules for aqueous sodium-ion battery cathodes through a comprehensive density functional theory study of the working potential and aqueous stability of known cathode materials. These design rules were applied in a high-throughput screening of Na-ion battery cathode materials for application in aqueous electrolytes. Five promising cathode materials--NASICON-Na3Fe2(PO4)3, Na2FePO4F, Na3FeCO3PO4, alluadite-Na2Fe3(PO4)3 and Na3MnCO3PO4, were identified as hitherto unexplored aqueous sodium-ion battery cathodes, with high voltage, good capacity, high stability in aqueous environments and facile Na-ion migration. These findings pave the way the practical cathode development for large-scale energy storage systems based on aqueous Na-ion battery chemistry. Then in the third project, we constructed a large database of aqueous Na-ion battery cathodes (Na-ion Aqueous Electrode Database, or NAED) based on the developed design rules in the second project. By screening and analyze the data in the database, we identified two promising candidates, NaMn2O4 and Na2(FeVO4)3 for synthesis and experimentation in aqueous sodium-ion batteries. The final project presents a comprehensive study of Li insertion mechanism in DRX-Li3V2O5 anode in Li-ion batteries. Using a combination of first-principles calculations, cluster expansion and machine learning methods, we show that during discharge, Li ions mainly intercalate into tetrahedral sites, while the majority of Li and V ions in octahedral sites remain stable. Furthermore, its fast-charging nature is attributed to the facile diffusivity of Li ions via a correlated "octahedral-tetrahedral-octahedral" Li diffusion.
Book Synopsis Computational Science of Battery Materials by :
Download or read book Computational Science of Battery Materials written by and published by . This book was released on 2014 with total page 37 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile by : Sadasivan Shankar
Download or read book Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile written by Sadasivan Shankar and published by Springer Nature. This book was released on 2021-01-25 with total page 1344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
Book Synopsis Developments in Strategic Materials and Computational Design II, Volume 32, Issue 10 by : Andrew Gyekenyesi
Download or read book Developments in Strategic Materials and Computational Design II, Volume 32, Issue 10 written by Andrew Gyekenyesi and published by John Wiley & Sons. This book was released on 2011-11-11 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of papers from The American Ceramic Society's 35th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 23-28, 2011. This issue includes papers presented in the Thermal Management Materials and Technologies; Advanced Sensor Technology; Geopolymers; and Computational Design, Modeling, and Simulation of Ceramics and Composites symposia.
Book Synopsis Electrochemical Storage Materials by : Dirk C. Meyer
Download or read book Electrochemical Storage Materials written by Dirk C. Meyer and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 434 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work gives a comprehensive overview on materials, processes and technological challenges for electrochemical storage and conversion of energy. Optimization and development of electrochemical cells requires consideration of the cell as a whole, taking into account the complex interplay of all individual components. Considering the availability of resources, their environmental impact and requirements for recycling, the design of new concepts has to be based on the understanding of relevant processes at an atomic level.
Book Synopsis Inorganic Battery Materials by : Hailiang Wang
Download or read book Inorganic Battery Materials written by Hailiang Wang and published by John Wiley & Sons. This book was released on 2019-08-23 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: Inorganic Battery Materials A guide to the fundamental chemistry and recent advances of battery materials In one comprehensive volume, Inorganic Battery Materials explores the basic chemistry principles, recent advances, and the challenges and opportunities of the current and emerging technologies of battery materials. With contributions from an international panel of experts, this authoritative resource contains information on the fundamental features of battery materials, discussions on material synthesis, structural characterizations and electrochemical reactions. The book explores a wide range of topics including the state-of-the-art lithium ion battery chemistry to more energy-aggressive chemistries involving lithium metal. The authors also include a review of sulfur and oxygen, aqueous battery chemistry, redox flow battery chemistry, solid state battery chemistry and environmentally beneficial carbon dioxide battery chemistry. In the context of renewable energy utilization and transportation electrification, battery technologies have been under more extensive and intensive development than ever. This important book: Provides an understanding of the chemistry of a battery technology Explores battery technology's potential as well as the obstacles that hamper the potential from being realized Highlights new applications and points out the potential growth areas that can serve as inspirations for future research Includes an understanding of the chemistry of battery materials and how they store and convert energy Written for students and academics in the fields of energy materials, electrochemistry, solid state chemistry, inorganic materials chemistry and materials science, Inorganic Battery Materials focuses on the inorganic chemistry of battery materials associated with both current and future battery technologies to provide a unique reference in the field. About EIBC Books The Encyclopedia of Inorganic and Bioinorganic Chemistry (EIBC) was created as an online reference in 2012 by merging the Encyclopedia of Inorganic Chemistry and the Handbook of Metalloproteins. The resulting combination proves to be the defining reference work in the field of inorganic and bioinorganic chemistry, and a lot of chemistry libraries around the world have access to the online version. Many readers, however, prefer to have more concise thematic volumes in print, targeted to their specific area of interest. This feedback from EIBC readers has encouraged the Editors to plan a series of EIBC Books [formerly called EIC Books], focusing on topics of current interest. EIBC Books will appear on a regular basis, will be edited by the EIBC Editors and specialist Guest Editors, and will feature articles from leading scholars in their fields. EIBC Books aim to provide both the starting research student and the confirmed research worker with a critical distillation of the leading concepts in inorganic and bioinorganic chemistry, and provide a structured entry into the fields covered.
Book Synopsis The Handbook of Lithium-Ion Battery Pack Design by : John T. Warner
Download or read book The Handbook of Lithium-Ion Battery Pack Design written by John T. Warner and published by Elsevier. This book was released on 2024-05-15 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Handbook of Lithium-Ion Battery Pack Design: Chemistry, Components, Types and Terminology,?Second Edition provides a clear and concise explanation of EV and Li-ion batteries for readers that are new to the field. The second edition expands and updates all topics covered in the original book, adding more details to all existing chapters and including major updates to align with all of the rapid changes the industry has experienced over the past few years. This handbook offers a layman’s explanation of the history of vehicle electrification and battery technology, describing the various terminology and acronyms and explaining how to do simple calculations that can be used in determining basic battery sizing, capacity, voltage, and energy. By the end of this book the reader will have a solid understanding of the terminology around Li-ion batteries and be able to undertake simple battery calculations. The book is immensely useful to beginning and experienced engineers alike who are moving into the battery field. Li-ion batteries are one of the most unique systems in automobiles today in that they combine multiple engineering disciplines, yet most engineering programs focus on only a single engineering field. This book provides the reader with a reference to the history, terminology and design criteria needed to understand the Li-ion battery and to successfully lay out a new battery concept. Whether you are an electrical engineer, a mechanical engineer or a chemist, this book will help you better appreciate the inter-relationships between the various battery engineering fields that are required to understand the battery as an Energy Storage System. It gives great insights for readers ranging from engineers to sales, marketing, management, leadership, investors, and government officials. Adds a brief history of battery technology and its evolution to current technologies? Expands and updates the chemistry to include the latest types Discusses thermal runaway and cascading failure mitigation technologies? Expands and updates the descriptions of the battery module and pack components and systems?? Adds description of the manufacturing processes for cells, modules, and packs? Introduces and discusses new topics such as battery-as-a-service, cell to pack and cell to chassis designs, and wireless BMS?
Book Synopsis Atomic-Scale Modelling of Electrochemical Systems by : Marko M. Melander
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 2021-09-14 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.
Book Synopsis Materials Processing for Production of Nanostructured Thin Films by : Keith J. Stine
Download or read book Materials Processing for Production of Nanostructured Thin Films written by Keith J. Stine and published by MDPI. This book was released on 2021-09-01 with total page 132 pages. Available in PDF, EPUB and Kindle. Book excerpt: Thin films are important in many of the technologies used every day, impacting major markets for energy, medicine, and coatings. Scientists and engineers have been producing thin films on a wide range of surfaces for many decades but now have begun to explore giving these films new and controlled structures at the nanometer scale. These efforts are part of the new horizons opened by the field of nanoscience and impart novel structures and properties to these thin films. This book covers some of the methods for making these nanostructured thin films and their applications in areas impacting on health and energy usage.
