PhD Research Project: computational modeling of Redox Flow Batteries

Location
France
Posted
Nov 05, 2019
Closes
Dec 05, 2019
Ref
119439
Organization Type
University and College
Hours
Full Time
PhD thesis topic:

This 3-years thesis project focuses on the development of an innovative series of physical models for computer simulation of the electrochemical behavior of redox circulation batteries comprising anolytes and catholytes based on organic molecules. The novelty of these models is based on the observed 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 dynamic description. They will simulate the electrochemical response of the battery cell according to the operating parameters. The input parameters required for the construction of 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 anolyte and catholyte used in these batteries.

Candidate profile required:

MSc. on physics or electrochemical engineering or physics 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.

Starting date:

January 2020

Host Laboratory:

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 flow batteries...) in strong link with the RS2E, the European network ALISTORE ERI and numerous industrial players.

Context:

This thesis is part of the European project "SONAR", recently accepted for funding by Europe under the Horizon 2020 research program. This project targets the development of a multi-scale simulation platform for "screening" automatically the influence of chemical compositions of anolytes and catholytes on the electrochemical response of redox flow batteries.

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