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Computational modeling of redox flow batteries (H/F)

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Français - Anglais

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General information

Reference : UMR7314-ALEFRA-006
Workplace : AMIENS
Date of publication : Friday, September 06, 2019
Scientific Responsible name : Pr. Alejandro A. Franco
Type of Contract : PhD Student contract / Thesis offer
Contract Period : 36 months
Start date of the thesis : 6 January 2020
Proportion of work : Full time
Remuneration : 2 135,00 € gross monthly

Description of the thesis topic

This thesis project focuses on the development of an innovative series of physical models for computer simulation of the electrochemical behavior of redox flow batteries comprising anolytes and catholytes based on organic molecules. The novelty of these models is based on the focused scale (mesoscopic) and the computational approaches used (kinetic Monte Carlo, Dissipative Particle Dynamics, Lattice Boltzmann, continuum ...). These models will effectively describe electrochemical reactions at interfaces, degradation reactions and convective transport mechanisms, while keeping a quasi-molecular dynamics description. They will simulate the electrochemical response of the battery cell according to the operating parameters. The input parameters required for building the models as well as the simulation results will be determined / compared by / with dedicated experimental measurements. The models will integrate a multiscale simulation platform developed in the European project SONAR, funding this thesis, to automatically optimize the chemistries of the anolytes and catholytes used in these batteries.
Candidate profile required: physics or electrochemical engineering or physica chemistry with background in applied mathematics and numerical simulation. Knowledge in programming or experience with scientific computing software. Teamwork. Dynamism. Autonomy. Very good level of written and spoken English.

Work Context

The host unit will be the Laboratory of Reactivity and Chemistry of Solids (LRCS) installed in the "Energy HUB" of the Electrochemical Energy Storage Network (RS2E). It is a world-renowned laboratory in the field of electrochemical energy storage with more than 100 researchers in its assets. The activities of the LRCS revolve around various topics, such as solid chemistry and electrochemistry, characterization, prototyping and modeling. The laboratory studies a wide range of battery technologies (Li-ion, Sodium-ion, Lithium-Sulfur, Metal-Air, redox circulation ...) in strong link with the RS2E, the European network ALISTORE ERI and numerous industrial players.

Constraints and risks

N/A

Additional Information

This project is part of the European project "SONAR", which has been recently accepted for funding by the Horizon 2020 research program. This project aims at developing a multi-scale simulation platform allowing to perform automatic screening of the impact of the chemical composition of anolytes and catholytes on the electrochemical response of redox flow batteries.

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