Multiscale modelling methods for applications in materials science

September 16, 2013 to September 20, 2013
Location : Research Center Julich, Germany

Multiscale Modeling Methods for Electrochemical Energy Conversion and Storage

Alejandro A. Franco
Laboratoire de Reactivite et Chimie des Solides, Universite de Picardie Jules Verne, CNRS UMR 7314, Amiens, France, France


Energy conversion and storage through electrochemical devices, such as fuel cells and batteries, are called to play an important role for the development of future sustainable energy networks. With the impressive progress reached by the computational facilities in the recent past years, physical modeling and numerical simulation start nowadays to be recognized as crucial tools for the understanding-based, and thus controllable-based, development of efficient, stable and inexpensive energy conversion and storage materials and components, and the optimization of the operation conditions at the device level.
This tutorial will comprehensively cover both theoretical and practical aspects of multiscale modeling of electrochemical power generators. The contents include:
- Introduction to physical electrochemistry, quantum electrochemistry and to the operation principles of electrochemical power generators (lithium ion and lithium air batteries, redox flow batteries, supercapacitors, fuel cells): historical perspective, materials, components, technical challenges.
- Historical perspective of numerical simulation of electrochemical devices: brief review of available modeling approaches, examples (phase field, Monte Carlo, Mean Field, Coarse Grain Molecular Dynamics, and Computational Fluid Dynamics, Multiscale Modeling MethodsÂ…).
- Multiscale simulation of electrochemical devices for energy conversion and storage: general concepts and methodologies (direct vs. indirect hybrid multiscale numerical simulations).
- Mathematical formulations, modularity, introduction to infinite dimensional bond graphs, reusability of the models.
- Observables definitions, parameter identification methods.
- Programming aspects: languages, algorithms, software, examples with exercises on the modeling and numerical simulation of fuel cells, lithium ion and air batteries and super-capacitors.


[1] A.A. Franco, PEMFC degradation modeling and analysis, book chapter in: Polymer electrolyte membrane and direct meth nol fuel cell technology (PEMFCs and DMFCs), C. Hartnig and C. Roth Eds. (Woodhead, Cambridge, UK) (2012)
[2] A.A. Franco, M.L. Doublet, W. G. Bessler, Eds., Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage, Springer (UK), in preparation (2013)
[3] K. Malek, A.A. Franco, J. Phys. Chem. B, 115 (25) (2011) 8088
[4] R. F. de Morais, D. Loffreda, P. Sautet, A. A. Franco, Electrochim. Acta, 56 (28) (2011) 10842
[5] A. A. Franco, RSC Advances, submitted (2012)
[6] A. A. Franco et al. Fuel Cells, 7 (2007) 99
[7] A.A. Franco, H.D.R. manuscript, Université Claude Bernard Lyon 1 (2010) (available online).