Environmental protection and sustainability are major concerns in society, and the development of electrochemical devices, such as batteries, is vital for solving environmental problems. A practical device requires designing materials and operational systems, for which a multidisciplinary subject covering microscopic physics and chemistry as well as macroscopic device properties is lacking. In this situation, multiscale simulations play an important role. This book compiles and details cutting-edge research and development of computational modeling for various electrochemical devices, including hydrogen storage, Li-ion batteries, fuel cells, and artificial photocatalysis. It covers atomistic, nanoscale, microscale, and macroscale computational modeling that highlights fundamental issues to improve electrochemical devices. The authors have been involved in the development of actual energy materials and devices for many years. Therefore, this book is suitable as a graduate-level textbook or a reference on multiscale simulations and will appeal to anyone interesting in learning practical simulations and applying them to real problems in the development of frontier and futuristic electrochemical devices, especially graduate students of physics, computational physics, chemistry, quantum chemistry, electrical and electronics engineering, materials science, and engineering and researchers and engineers working on the development of energy materials and systems.
- Covers atomistic, nanoscale, microscale, and macroscale computational modeling which highlights fundamental issues to improve electrochemical devices.
- Includes contributions from the interdisciplinary simulation team mainly in Toyota Central R&D Labs., who has engaged in development of practical electrochemical devices.
- Is suitable as a graduate-level textbook or a reference on multiscale simulations, covering a wide-range of current research interests in energy materials and electrochemical devices.