Multiscale Modeling of Electrochemical Energy Conversion and Storage
Multiscale Modeling of Electrochemical Energy Conversion and Storage


MS LIBER-T constitutes a breakthrough compared to previously developed multiscale simulation packages penalized by their dependences on commercial software toolboxes and solvers.  MS LIBER-T is coded on an independent C/Python language basis, highly flexible and portable (it can eventually be coupled to commercial scientific computing software), and it is designed to support direct multiparadigm calculations, for instance, simulations coupling on the fly the numerical resolution of continuum models (e.g. describing reactants transport in a bulk) with the numerical resolution of discrete models (e.g. Kinetic Monte Carlo codes resolving detailed electrocatalytic reactions). ﻿

For the case of its application to electrochemical power generators, the model supports explicit mathematical descriptions of the feedback between detailed electrochemistry and transport with materials aging mechanisms: that means that at each numerical simulation time step, the model describes how the calculated local conditions impact local materials degradation kinetics, simutaneously to how the materials degradation affects, in the next time step, the local conditions. For example, this approach has been used by Prof. Franco in the context of PEM Fuel Cells, for the simulation of the feedback between the performance and the cathode carbon catalyst support corrosion, catalyst dissolution, oxidation and ripening, membrane and ionomer chemical degradation and contamination reactions (e.g. CO, H2S, NOx, SOx). This property provides MS LIBER-T the capability of predicting the durability of electrochemical devices for energy conversion and storage, as function of the materials chemistry and structure.


Alejandro A. Franco,

Full Professor & 

Junior Member of the 

Institut Universitaire de France



Phone number:

+33 3 22 82 53 36


Institut Universitaire de France




Laboratoire de Réactivité et Chimie des Solides (LRCS)

Université de Picardie Jules Verne - UMR CNRS 7314

HUB de l'Energie, Rue Baudelocque, 80039 Amiens, France




Réseau sur le Stockage Electrochimique de l'Energie (RS2E)

FR CNRS 3459





ALISTORE-ERI, European Research Institute

FR CNRS 3104



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© Prof. Dr. Alejandro A. Franco