Download or read book Atomistic Modeling of Ionic Liquid Based Electrolytes for Lithium Batteries written by Anirudh Deshpande and published by . This book was released on 2014 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Atomistic Modeling of the Structure and Charge Transport Characteristics of Electrolytes and Interfaces written by Aniruddha Mukund Dive and published by . This book was released on 2019 with total page 173 pages. Available in PDF, EPUB and Kindle. Book excerpt: Global warming concerns with burning fossil fuels and rising energy demands have intensified the need for clean energy. The clean energy generated from renewable energy sources is often intermittent and therefore requires load leveling devices for efficient utilization. Batteries, with varied applications from load leveling devices to electric vehicles, are one of the most sought-after technologies for efficient use of clean energy. Developing safe, durable and high energy density batteries is therefore a critically important aspect of addressing the energy challenge. Ultimately, the materials employed in the electrodes and electrolyte and their mutual electrochemical compatibility determines the battery performance. This dissertation focuses on battery electrolytes and electrode-electrolyte interfacial interactions.The design space for sets of potential materials for battery components is extremely large and therefore experimental fabrication and testing of all possible materials, if possible, is an expensive and time-consuming approach. Motivated by this challenge, this dissertation explores atomistic modeling as a tool to design novel electrolyte materials for batteries. Atomistic modeling techniques such as classical molecular dynamics (MD) and ab initio MD were employed to investigate the local structure of various electrolytes, such as ionic liquids and amorphous sulfide glasses, and correlate the structure to the ionic conductivity of these electrolytes. The dissertation reports impact of temperature on diffusivity of ions in mppy+ TFSI- ionic liquid electrolytes. The dissertation further investigates the impact of Na2S content on the local structure and ionic conductivity in sulfide glasses. The results from above studies help develop suitable guidelines for the experimental design of materials for novel electrolytes. The theoretical calculations were further extended to gain significant insights into the electrode-electrolyte interactions that cannot be easily characterized experimentally. The results from modeling of these interfacial interactions provide a fundamental understanding of some of the factors crucial towards ensuring formation of stable interfaces while designing novel electrodes and electrolytes for batteries. With this motivation, the dissertation reports polysulfide physisorption characteristics of different functional groups on graphene oxide (GO). The results provide guidelines for designing GO structures as novel cathode support structures for lithium-sulfur batteries.
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 Study of Ionic Liquid as Novel Electrolyte for Next Generation Li Batteries written by Kisoo Yoo and published by . This book was released on 2015 with total page 175 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main focus of this work is to develop mathematical and computational models for next generation lithium batteries. There are three major parts in this work. In the first part, a mathematical model was developed to study the performance of lithium-air batteries considering the significant volume changes at the anode and cathode sides. Here, moving boundary technique was used to obtain governing equations for transport of lithium ions and oxygen as well as for liquid phase potential. A numerical method was introduced to solve moving boundary problem using finite volume method. Using this model, the electric performance of lithium-air battery was obtained for various load conditions. Numerical results indicate that cell voltage drops faster with increase in load. The volume change significantly affects the electrical performance of lithium-air cell. Highly soluble lithium peroxide can reduce the passivation in the cathode, but it can also reduce the effective reaction area in the anode. However, the benefit of the former outweighs the detriment of later phenomenon.
Download or read book Theoretical Insights into the Electrochemical Properties of Ionic Liquid Electrolytes in Lithium Ion Batteries written by Leila Maftoon-Azad and published by CRC Press. This book was released on 2024-09-17 with total page 75 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a concise overview of the use of ionic liquids as electrolytes in lithium-ion batteries (LIBs) from a theoretical and computational perspective. It focuses on computational studies to understand the behavior of lithium ions in different ionic liquids and to optimize the performance of ionic liquid-based electrolytes. The main features of the book are as follows: • Provides a thorough understanding of the theoretical and computational aspects of using ionic liquids as electrolytes in LIBs, including the evaluation and reproducibility of the theoretical paths. • Covers various computational methods such as density functional theory, molecular dynamics, and quantum mechanics that have been used to study the behavior of lithium ions in different solvents and to optimize the performance of ionic liquid-based electrolytes. • Discusses recent advances such as new computational methods for predicting the properties of ionic liquid-based electrolytes, new strategies for improving the stability and conductivity of these electrolytes, and new approaches for understanding the kinetics and thermodynamics of redox reactions with ionic liquids. • Suggests how theoretical insights can be translated into practical applications for improving performance and safety. This monograph will be of interest to engineers working on LIB optimization.
Download or read book Ionic Liquids II written by Barbara Kirchner and published by Springer. This book was released on 2018-09-03 with total page 295 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters “Ionic Liquid–Liquid Chromatography: A New General Purpose Separation Methodology”, “Proteins in Ionic Liquids: Current Status of Experiments and Simulations”, “Lewis Acidic Ionic Liquids” and "Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids" are available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.
Download or read book Electrolytes for Lithium and Lithium Ion Batteries written by T. Richard Jow and published by Springer. This book was released on 2014-05-06 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrolytes for Lithium and Lithium-ion Batteries provides a comprehensive overview of the scientific understanding and technological development of electrolyte materials in the last several years. This book covers key electrolytes such as LiPF6 salt in mixed-carbonate solvents with additives for the state-of-the-art Li-ion batteries as well as new electrolyte materials developed recently that lay the foundation for future advances. This book also reviews the characterization of electrolyte materials for their transport properties, structures, phase relationships, stabilities, and impurities. The book discusses in-depth the electrode-electrolyte interactions and interphasial chemistries that are key for the successful use of the electrolyte in practical devices. The Quantum Mechanical and Molecular Dynamical calculations that has proved to be so powerful in understanding and predicating behavior and properties of materials is also reviewed in this book. Electrolytes for Lithium and Lithium-ion Batteries is ideal for electrochemists, engineers, researchers interested in energy science and technology, material scientists, and physicists working on energy.
Download or read book Modeling Electrochemical Energy Storage at the Atomic Scale written by Martin Korth and published by Springer. This book was released on 2018-11-30 with total page 145 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters “Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions” and “Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review” are available open access under a CC BY 4.0 License via link.springer.com.
Download or read book Molecular Dynamics Simulation Studies of Ionic Liquids Electrolytes for Lithium Ion Batteries written by Zhe Li and published by . This book was released on 2012 with total page 185 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Download or read book Ionic Liquid based Electrolytes for Lithium Metal Batteries written by Lorenzo Grande and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ionic Liquid Based Electrolytes for High temperature Lithium ion Batteries written by and published by . This book was released on 2015 with total page 37 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Designing Electrolytes for Lithium Ion and Post Lithium Batteries written by Władysław Wieczorek and published by CRC Press. This book was released on 2021-06-23 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt: Every electrochemical source of electric current is composed of two electrodes with an electrolyte in between. Since storage capacity depends predominantly on the composition and design of the electrodes, most research and development efforts have been focused on them. Considerably less attention has been paid to the electrolyte, a battery’s basic component. This book fills this gap and shines more light on the role of electrolytes in modern batteries. Today, limitations in lithium-ion batteries result from non-optimal properties of commercial electrolytes as well as scientific and engineering challenges related to novel electrolytes for improved lithium-ion as well as future post-lithium batteries.
Download or read book Liquid Electrolyte Chemistry for Lithium Metal Batteries written by Jianmin Ma and published by John Wiley & Sons. This book was released on 2022-02-09 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: Liquid Electrolyte Chemistry for Lithium Metal Batteries An of-the-moment treatment of liquid electrolytes used in lithium metal batteries Considered by many as the most-promising next-generation batteries, lithium metal batteries have grown in popularity due to their low potential and high capacity. Crucial to the development of this technology, electrolytes can provide efficient electrode electrolyte interfaces, assuring the interconversion of chemical and electrical energy. The quality of electrode electrolyte interphase, in turn, directly governs the performance of batteries. In Liquid Electrolyte Chemistry, provides a comprehensive look at the current understanding and status of research regarding liquid electrolytes for lithium metal batteries. Offering an introduction to lithium-based batteries from development history to their working mechanisms, the book further offers a glimpse at modification strategies of anode electrolyte interphases and cathode electrolytic interphases. More, by discussing the high-voltage electrolytes from their solvents—organic solvents and ionic liquids—to electrolyte additives, the text provides a thorough understanding on liquid electrolyte chemistry in the remit of lithium metal batteries. Liquid Electrolyte Chemistry for Lithium Metal Batteries readers will also find: A unique focus that reviews the development of liquid electrolytes for lithium metal batteries State-of-the-art progress and development of electrolytes for lithium metal batteries Consideration of safety, focusing the design principles of flame retardant and non-flammable electrolytes Principles and progress on low temperature and high temperature electrolytes Liquid Electrolyte Chemistry for Lithium Metal Batteries is a useful reference for electrochemists, solid state chemists, inorganic chemists, physical chemists, surface chemists, materials scientists, and the libraries that supply them.
Download or read book Strategies to Improve the Performance of Ionic Liquid Based Electrolytes for Lithium Ion Batteries written by Sebastian Menne and published by . This book was released on 2014 with total page 147 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Polymerized Ionic Liquids written by Ali Eftekhari and published by Royal Society of Chemistry. This book was released on 2017-09-18 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series covers the fundamentals and applications of different smart material systems from renowned international experts.
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.
