The aim of this book is to review innovative physical multiscale modeling methods which numerically simulate the structure and properties of electrochemical devices for energy storage and conversion. Written by world-class experts in the field, it revisits concepts, methodologies and approaches connecting ab initio with micro-, meso- and macro-scale modeling of components and cells. It also discusses the major scientific challenges of this field, such as that of lithium-ion batteries. This book demonstrates how fuel cells and batteries can be brought together to take advantage of well-established multi-scale physical modeling methodologies to advance research in this area. This book also highlights promising capabilities of such approaches for inexpensive virtual experimentation. In recent years, electrochemical systems such as polymer electrolyte membrane fuel cells, solid oxide fuel cells, water electrolyzers, lithium-ion batteries and supercapacitors have attracted much attention due to their potential for clean energy conversion and as storage devices. This has resulted in tremendous technological progress, such as the development of new electrolytes and new engineering designs of electrode structures. However, these technologies do not yet possess all the necessary characteristics, especially in terms of cost and durability, to compete within the most attractive markets. Physical multiscale modeling approaches bridge the gap between materials’ atomistic and structural properties and the macroscopic behavior of a device. They play a crucial role in optimizing the materials and operation in real-life conditions, thereby enabling enhanced cell performance and durability at a reduced cost. This book provides a valuable resource for researchers, engineers and students interested in physical modelling, numerical simulation, electrochemistry and theoretical chemistry.

Environmental protection and sustainability are major concerns in today’s world, and a reduction in CO2 emission and the implementation of clean energy are inevitable challenges for scientists and engineers today. The development of electrochemical devices, such as fuel cells, Li-ion batteries, and artificial photosynthesis, is vital for solving environmental problems. A practical device requires designing of materials and operational systems; however, a multidisciplinary subject covering microscopic physics and chemistry as well as macroscopic device properties is absent. In this situation, multiscale simulations play an important role. This book compiles and details cutting-edge research and development of atomistic, nanoscale, microscale, and macroscale computational modeling for various electrochemical devices, including hydrogen storage, Li-ion batteries, fuel cells, and artificial photocatalysis. The authors have been involved in the development of energy materials and devices for many years. In each chapter, after reviewing the calculation methods commonly used in the field, the authors focus on a specific computational approach that is applied to a realistic problem crucial for device improvement. They introduce the simulation technique not only as an analysis tool to explain experimental results but also as a design tool in the scale of interest. At the end of each chapter, a future perspective is added as a guide for the extension of research. Therefore, this book is suitable as a textbook or a reference on multiscale simulations and will appeal to anyone interested in learning practical simulations and applying them to problems in the development of frontier and futuristic electrochemical devices.

Carbon Based Nanomaterials for Advanced Thermal and Electrochemical Energy Storage and Conversion presents a comprehensive overview of recent theoretical and experimental developments and prospects on carbon-based nanomaterials for thermal, solar and electrochemical energy conversion, along with their storage applications for both laboratory and industrial perspectives. Large growth in human populations has led to seminal growth in global energy consumption, hence fossil fuel usage has increased, as have unwanted greenhouse gases, including carbon dioxide, which results in critical environmental concerns. This book discusses this growing problem, aligning carbon nanomaterials as a solution because of their structural diversity and electronic, thermal and mechanical properties. Provides an overview on state-of-the-art carbon nanomaterials and key requirements for applications of carbon materials towards efficient energy storage and conversion Presents an updated and comprehensive review of recent work and the theoretical aspects on electrochemistry Includes discussions on the industrial production of carbon-based materials for energy applications, along with insights from industrial experts

'This book provides an excellent review and analysis of the latest information on rechargeable Li-S battery research. With a clear and concise writing style and in-depth technical material , this book will appeal to undergraduates and graduates, researchers, chemists, material scientists, and physicists working in the field of energy storage, especially those with an interest in Li-S battery technology.'IEEE Electrical Insulation MagazineLithium-sulfur (Li-S) batteries give us an alternative to the more prevalent lithium-ion (Li-ion) versions, and are known for their observed high energy densities. Systems using Li-S batteries are in early stages of development and commercialization however could potentially provide higher, safer levels of energy at significantly lower cost.In this book the history, scientific background, challenges and future perspectives of the lithium-sulfur system are presented by experts in the field. Focus is on past and recent advances of each cell compartment responsible for the performance of the Li-S battery, and includes analysis of characterization tools, new designs and computational modeling. As a comprehensive review of current state-of-play, it is ideal for undergraduates, graduate students, researchers, physicists, chemists and materials scientists interested in energy storage, material science and electrochemistry.

Emerging Nanotechnologies in Rechargeable Energy Storage Systems addresses the technical state-of-the-art of nanotechnology for rechargeable energy storage systems. Materials characterization and device-modeling aspects are covered in detail, with additional sections devoted to the application of nanotechnology in batteries for electrical vehicles. In the later part of the book, safety and regulatory issues are thoroughly discussed. Users will find a valuable source of information on the latest developments in nanotechnology in rechargeable energy storage systems. This book will be of great use to researchers and graduate students in the fields of nanotechnology, electrical energy storage, and those interested in materials and electrochemical cell development. Gives readers working in the rechargeable energy storage sector a greater awareness on how novel nanotechnology oriented methods can help them develop higher-performance batteries and supercapacitor systems Provides focused coverage of the development, process, characterization techniques, modeling, safety and applications of nanomaterials for rechargeable energy storage systems Presents readers with an informed choice in materials selection for rechargeable energy storage devices