Download Computational Design Of Battery Materials full books in PDF, epub, and Kindle. Read online Computational Design Of Battery Materials ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
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. 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 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:
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 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.
Presenting the fundamentals, key multiscale methods, and case studies for computational design of engineering materials.
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.
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 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 0 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.
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 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.
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.
Book Synopsis Solid State Batteries: Materials Design and Optimization by : Christian Julien
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.
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 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.
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 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
