Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage ― From Theory to Engineering to Practice

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.

Prof. Alejandro A. Franco is Full Professor at the Laboratoire de Reactivite et Chimie des Solides (Universite de Picardie Jules Verne and CNRS, Amiens). He headed the Modeling Group of Electrochemical Systems at CEA (Grenoble) in the period 2006-January 2013. Since 11 years, his research activities concerns the understanding of physical electrochemical processes through the use of multiscale modeling approaches and numerical simulation, applied to electrochemical power generators such as Li-ion and Li-air batteries, supercaps, PEM Fuel Cells and Water Electrolyzers. He is the inventor of the MEMEPhys computational software and of the MS LIBER-T simulation package scaling up ab initio and microstructural data at the electrochemical device level. He is author of more than 30 patents in the field of fuel cells and electrochemical devices, and his work has been published in several electrochemistry journals and conferences, 4 book chapters, 37 invited talks (including keynotes and plenary) in international conferences and workshops, and invited lectures in universities and research institutes in foreign countries (Stanford University, NRC of Canada, Max Planck Institute, LBNL, ANL, MIT...). He delivered invited tutorials within the ISE and CECAM, and he will deliver one in the incoming 225th ECS meeting (Orlando, USA). He edited by invitation 1 book on the topic of PEMFC (Pan Stanford/CRC Press). He is organizer/co-organizer of 5 international symposia on modeling of electrochemical devices within the ISE. He was invited to be Guest Editor of the journal Electrochim. Acta in 2011 and in 2013. In 2005, he was finalist for the Young Scientist Award from the International Society for Solid State Ionics. He has been/he is also working package leader or coordinator of several ANR, EU and industry projects. In September 2010 he obtained the French “HDR” diploma (accreditation to supervise research), and in February 2012 the qualification to be Professor. He is also involved in several teaching activities at the Universite de Picardie Jules Verne, including with a course he created on “Fuel Cells” within the Erasmus Mundus Master on Materials for Energy Storage and Conversion (MESC).

Dr. Wolfgang G. Bessler is full Professor for Process Simulation and member of the Institute of Energy System Technology (INES) at Offenburg University of Applied Sciences, Offenburg, Germany. His research topic is computational battery and fuel cell technology. He develops and applies multi-scale and multi-physics mathematical models in order to understand and optimize electrochemical cells (batteries and fuel cells). A particular focus is being put on a detailed, elementary kinetic description of chemical reactions in cell-level models. More recent work includes the integration of electrochemical cells into energy systems, for example, electric cars and smart microgrids. Being a chemist, Dr. Bessler received his doctoral (2003) and habilitation (2008) degrees from Heidelberg University. From 2008-2012 he was heading the computational electrochemistry group at German Aerospace Center Stuttgart. He joined Offenburg University of Applied Sciences in 2012. Dr. Bessler has published over 110 papers, out of which 50 in peer-reviewed scientific journals.

Dr. Marie Liesse Doublet is Research Director at the French Centre National de Recherche Scientifique (CNRS). She received her PhD in Materials Computational Science in 1994 from the University of Paris-Sud Orsay and spent a postdoctoral year in Amsterdam before moving to Montpellier where she obtained her Research Habilitation. She has been working in the field of Energy Storage Materials since a decade with a particular emphasis on developing strong interactions with many experimental groups. In few years she became an international leader receiving many invitations to speak at major international conferences and publishing in high ranking journals. The originality of her work relies on the development of conceptual tools and methodologies to translate the macroscopic behavior of electrode materials into meaningful and intuitive concepts which are very familiar to chemists. Her main contribution to the field is the development of unique and original approaches to material design and interface electrochemistry. Her dedication to rationalize condensed matter properties through orbital interactions as the starting point is illustrated in a recent book devoted to “Orbital Approach to the Electronic Structure of Solids” (Ed. Oxford University Press). She is the head of the “Theory” group of the French Network on Electrochemical Energy Storage (RS2E) in which she acts as a leader to federate French computational chemists and physicists around collaborative projects. She is also the head of the “Condensed Matter Modeling” group at the Institut Charles Gerhardt (CNRS - Universite Montpellier 2) where she is supervising several Postdoc, Ph.D and Master students in the field of computational science for material properties.