Electrode reactions are inherently complex as they involve interfacial charge transfer, mass transport, many species, different timescales, thermodynamics and kinetics, as well as chemical, material and electrical properties. Furthermore, the electron transfer may be complicated by adsorption and desorption of reactants or products, by solid state processes such as the insertion and extraction of ions and by the presence of two or three phases. To account for this complexity, modern electrochemistry and electrochemical engineering research increasingly relies on simulations to predict the evolution of key electrochemical parameters, typically current, charge, electrode potential, cell voltage and impedance, during an electrochemical process. This course will introduce the key principles and techniques used to model electrochemical processes and produce qualitative and quantitative predictions of electrochemical parameters. Different computational and numerical methods will be considered through examples. Each case will start with the physical and chemical aspects of the model then move on to the computational or numerical approach appropriate for the problem. The module will consider dedicated electrochemistry modelling software such as DigiElch and general numerical modelling software such as Matlab and COMSOL Multiphyiscs.

Physical Chemistry up to master’s level and, ideally, knowledge of electrochemistry principles and of electroanalytical techniques.

Guest Lecture: Guy Denuault works at the University of Southampton, UK. He also worked at the University of Austin & at the University of Oldenburg. He graduated from the universities of Reims (Diplôme Universitaire de Technologie, 1983), Bordeaux (Maîtrise de Sciences et Techniques, 1985) & Southampton (PhD, 1989.) He started his career as an EPSRC advanced research fellow & is now an Associate Professor in the Southampton Electrochemistry Group where he runs the Southampton Electrochemistry Summer School. His research interests include the development, applications & theory of electroanalytical techniques at nano & microelectrodes, scanning electrochemical microscopy (SECM), electrodeposition of nanostructured films & numerical simulations of electrode processes. He is author / co-author of >80 publications including 7 book chapters (Google Scholar h-index 38, >4500 citations. ORCID: 0000-0002-8630-949). He has led 27 PhDs to completion. He was the ISE UK representative 2017-2022, ISE-division 1 chair elect 2020-2022, chair-2022-2024, & secretary of the RSC Electrochemistry Group 1995-2000. The syllabus covers: • mathematical models which mimic the physicochemical properties of the electrode process • and numerical techniques to solve partial differential equations relevant to electrochemical processes: finite difference, finite element On the completion fo this course, participants will be able to: • use electrochemical modelling terminology and concepts • explain the principles of modelling electrochemical systems • appraise the use of modelling in electrochemical research • simulate basic electrochemical processes • select a computational or numerical technique appropriate for a given electrochemical process • use available electrochemical modelling software to simulate simple electrochemical processes • assess the limitations of these key methods • explain the principles of key computational and numerical modelling techniques used in electrochemical science

On site

Written report presentation

P.D.2-2 - March