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.
