Modeling: from materials to electrochemical systems
Coordinator: Prof. Alejandro Franco
This research area activities revolve around mathematical modeling and numerical simulation of electrochemical systems for the storage and conversion of energy, from the material scale to the scale of the device: lithium ion batteries, lithium air, lithium sulfur, redox flow batteries, fuel cells, electrolysers and dye cells. These activities aim to support and guide the experimenters and industrialists in search of more efficient electrochemical systems, but also who want to understand, interpret and predict the mechanisms involved in these complex systems.
The modeling work itself is the formulation of the physical problem, setting mathematical equations and writing computer programs to solve the equations. This work is developed in close collaboration with experimental characterization allowing the determination of certain physicochemical variables which are then used as input parameters of the models. These characterizations may include the study of prototypes or commercial objects (e.g. commercial Li-ion cells) or may correspond to simplified "model" systems, which allow to focus on a well-defined physicochemical mechanism so as to study it in detail (ie experience model). The theme also adopts a multi-scale modeling approach, consisting in determining parameters from theoretical calculations performed at atomic and molecular scales, which are then injected into higher scale models.
The theme is animated by researchers with highly complementary skills, which helped to equip the LRCS of a wide range of simulation methods, some of which are pioneers internationally, and largely implemented in internally developed software tools: ex. methods of density functional theory (DFT), coarse grains molecular dynamics, kinetic Monte Carlo methods, so-called "phase field" methods , continuum type models and hybrid multiscale kind.
Research activities include:
- Modeling the reactivity of materials and electrochemical interfaces
- Modeling of lithium air and lithium sulfur batteries and Redox Flow
- The modeling of manufacturing processes and other electrochemical systems (fuel cells, electrolyzers, dye cells ...)
- The study and modeling of the Li-ion cells aging