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:

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.

Download or read book Developments in Strategic Materials and Computational Design III Volume 33 Issue 10 written by Waltraud M. Kriven and published by John Wiley & Sons. This book was released on 2012-11-29 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring the latest findings, new materials, and applications, this issue keeps readers current with some of the most important developments in strategic materials and the computational design of ceramics and composites. It features select contributions from one symposium and three focused sessions that took place in January 2012 during the 36th International Conference and Exposition on Advanced Ceramics and Composites (ICACC). This issue represents one of nine CESP issues published from the 36th ICACC meeting.

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:

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.

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 2024-06-21 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

Download or read book Solid State Batteries Materials Design and Optimization written by Christian Julien and published by Springer Science & Business Media. This book was released on 1994-05-31 with total page 654 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solid State Batteries: Materials Design and Optimization treats the fundamental and experimental aspects of solid state batteries, including the basic requirements for optimum performance of electrodes and electrolytes. Coverage includes key issues in solid state batteries such as electrode/electrolyte interface problems, charge mechanism and mass transport in solid electrodes and electrolytes. The authors also discuss the physics and chemistry of insertion electrodes and glassy electrolytes and provide experimental approaches for determining the physical and chemical properties of battery materials. With an interdisciplinary approach to the solid state physics and chemistry, materials science and electrochemistry of battery materials, Solid State Batteries: Materials Design and Optimization is a valuable reference not only for specialists but also for chemists, physicists and materials scientists who wish to enter the field of battery technology.

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.

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.

Download or read book Advanced Technologies for Rechargeable Batteries written by Prasanth Raghavan and published by CRC Press. This book was released on 2024-08-22 with total page 397 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume covers recent advanced battery systems such as metal-ion, hybrid, and metal-air batteries. It includes an introduction to fluoride, potassium, zinc, chloride, aluminium, and iron-ion batteries; special or hybrid batteries are included, with calcium, nuclear, thermal, and lithium-magnesium hybrid batteries also explained. It summarizes the recent progress and chemistry behind the popular metal-air batteries, including a systematic overview of the components, design, and integration of these new battery technologies. Features: Covers recent battery technologies in detail, from the chemistry to advances in post-lithium-ion batteries. Various post-lithium-ion batteries are discussed in detail. Includes a section on ion batteries, exploring new types of metal-ion batteries. Focuses in each chapter on a particular battery type, including different metal-ion batteries such as zinc, potassium, aluminium, and their air version batteries. Provides authoritative coverage of scientific content via global contributing experts. This book is aimed at graduate students, researchers, and professionals in materials science, chemical and electrical engineering, and electrochemistry.

Download or read book Integrated Computational Life Cycle Engineering for Traction Batteries written by Felipe Cerdas and published by Springer Nature. This book was released on 2021-08-30 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: The environmental burden caused by private transportation represents a significant challenge towards sustainability. Electric vehicles are considered a key technology to reduce the environmental impact caused by the mobility sector. However, the global adoption of electromobility implies shift and diversification of the environmental impacts caused by the transportation sector mainly driven by the production of the battery system. Modeling the life cycle environmental impacts of traction batteries is a time demanding and interdisciplinary task as it involves a high variability and requires an in-depth knowledge of the product system under analysis. To face these challenges, an Integrated Computational Life Cycle Engineering ICLCE framework for EVs has been developed. The ICLCE framework described aims at supporting fast and comprehensive modelling of complex foreground systems in the electromobility field and their interaction with diverse backgrounds and partial contexts.

Download or read book Programme and The Book of Abstracts Eighteenth Annual Conference YUCOMAT 2016 Herceg Novi September 5 10 2016 written by Dragan Uskoković and published by MRS-Serbia. This book was released on 2016-08-15 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book New Paradigms in Flow Battery Modelling written by Akeel A. Shah and published by Springer Nature. This book was released on 2023-08-28 with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive review of the latest modelling developments in flow batteries, as well as some new results and insights. Flow batteries have long been considered the most flexible answer to grid scale energy storage, and modelling is a key component in their development. Recent modelling has moved beyond macroscopic methods, towards mesoscopic and smaller scales to select materials and design components. This is important for both fundamental understanding and the design of new electrode, catalyst and electrolyte materials. There has also been a recent explosion in interest in machine learning for electrochemical energy technologies. The scope of the book includes these latest developments and is focused on advanced techniques, rather than traditional modelling paradigms. The aim of this book is to introduce these concepts and methods to flow battery researcher, but the book would have a much broader appeal since these methods also employed in other battery and fuel cell systems and far beyond. The methods will be described in detail (necessary fundamental material in Appendices). The book appeals to graduate students and researchers in academia/industry working in electrochemical systems, or those working in computational chemistry/machine learning wishing to seek new application areas.

Download or read book Introduction to Materials for Advanced Energy Systems written by Colin Tong and published by Springer. This book was released on 2018-12-12 with total page 930 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first of its kind text enables today’s students to understand current and future energy challenges, to acquire skills for selecting and using materials and manufacturing processes in the design of energy systems, and to develop a cross-functional approach to materials, mechanics, electronics and processes of energy production. While taking economic and regulatory aspects into account, this textbook provides a comprehensive introduction to the range of materials used for advanced energy systems, including fossil, nuclear, solar, bio, wind, geothermal, ocean and hydropower, hydrogen, and nuclear, as well as thermal energy storage and electrochemical storage in fuel cells. A separate chapter is devoted to emerging energy harvesting systems. Integrated coverage includes the application of scientific and engineering principles to materials that enable different types of energy systems. Properties, performance, modeling, fabrication, characterization and application of structural, functional and hybrid materials are described for each energy system. Readers will appreciate the complex relationships among materials selection, optimizing design, and component operating conditions in each energy system. Research and development trends of novel emerging materials for future hybrid energy systems are also considered. Each chapter is basically a self-contained unit, easily enabling instructors to adapt the book for coursework. This textbook is suitable for students in science and engineering who seek to obtain a comprehensive understanding of different energy processes, and how materials enable energy harvesting, conversion, and storage. In setting forth the latest advances and new frontiers of research, the text also serves as a comprehensive reference on energy materials for experienced materials scientists, engineers, and physicists. Includes pedagogical features such as in-depth side bars, worked-out and end-of- chapter exercises, and many references to further reading Provides comprehensive coverage of materials-based solutions for major and emerging energy systems Brings together diverse subject matter by integrating theory with engaging insights

Download or read book Towards a Systems level Understanding of Battery Systems written by Akshay Subramaniam and published by . This book was released on 2021 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt: Current imperatives of electrification and decarbonization entail significant improvements in energy density, performance, and cost metrics for battery technology. This has motivated active research into new materials, cell designs, and external controls to ensure safe and efficient operation. Modeling and simulation approaches have a powerful complementary function in this regard, most notably exemplified by the models for Lithium-ion batteries by Newman and co-workers. The overarching theme of this dissertation is thus the development and application of electrochemical modeling approaches at multiple scales in problems relevant to the abovementioned contexts. At the systems level, the development of more intelligent and powerful Battery Management Systems is enabled by fast electrochemical models, which must balance competing considerations of accuracy, computational efficiency, and ease of parameterization. To this end, we report a rigorous and generalized methodology for "upscaling" continuum electrochemical models. This approach, based on the visualization of a battery as Tanks-in-Series, has been demonstrated for both Lithium-ion and more complex Lithium-sulfur batteries. With respect to full models, voltage prediction errors below 20 mV are achieved for high-energy cells in most practical cases. 30 mV errors are achieved for aggressive conditions of high-rate operation at sub-zero ambient temperatures, illustrating their practical utility. This approach results in improved computational speed since each conservation law is replaced by a relatively simple volume-averaged differential or algebraic equation. For examples of large-scale problems, this leads to 10x savings in computation time over fast implementations of conventional models, illustrating competitiveness for real-time applications. In the development of next-generation chemistries, continuum models can serve as a framework for the analysis and interpretation of experimental data, while providing design guidance and helping determine desirable operating regimes. Electrochemical phenomena at different length and time scales are manifested during operation through voltage and temperature signatures, cycle life, and coulombic efficiency. Optimization of cell-level metrics is thus predicated on their correlation with the internal electrochemistry. This entails the integration of electrochemical models at different levels of detail in a computationally efficient and robust manner. To this end, the second half of this dissertation describes our efforts to develop a simulation framework for the modeling of Lithium-metal systems. We first describe a robust computational method to simulate Poisson Nernst Planck (PNP) models for Lithium symmetric cells characterized by thin double layers. This can be leveraged in applications where computational efficiency is of salience, such as cycling simulations and parameterization by coupling kinetic models of interest. This is demonstrated by a systems level method, enabling the quick evaluation of candidate mechanisms appropriately expressed as time-varying rate constants, making it useful for understanding the phenomena underpinning voltage transitions in Lithium symmetric cells. This is followed by a description of a preliminary electrochemical-mechanical model for Li metal interfaces, which is expected to serve as basis for more sophisticated electrochemical-mechanical models for Li metal systems operating under external pressure. We expect these approaches to advance fundamental understanding and design of Li-metal batteries, while creating accessible computational tools to complement experimental studies. Taken together, these contributions are envisaged to advance the knowledge base for model-based design as well as Battery Management Systems, particularly in anticipation of the commercialization of emerging battery chemistries.

Download or read book Energy and Water Development Appropriations for 2014 written by United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development and published by . This book was released on 2013 with total page 892 pages. Available in PDF, EPUB and Kindle. Book excerpt:

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.