Mesoscopic modeling of ion exchange membranes for energy conversion applications

The proposed PhD is taking place in the general context of the development of hydrogen-powered electric vehicles and more specifically aims to improve the tools for modelling and characterizing polymer membranes used in Proton Exchange Membrane Fuel Cells (PEMFC). In this fuel cell technology, in addition to the anode and the cathode, which are the sites of the oxidation of hydrogen and the reduction of oxygen respectively, there is a solid electrolyte made up of a cation-conducting polymer which transfers hydrated protons between the two compartments of the cell. PEM are also used in the case of water electrolysis. The objective of the PhD is to develop molecular simulation approaches to better characterize the properties of this polymer membrane. This involves better identifying the link between the structure of solid polymer electrolytes (topology, crosslinking, swelling, etc.) and the diffusion paths. The proposed work will focus more specifically on perfluorosulfonated membranes. These membranes will be modelled on the mesoscopic scale using Dissipative Particle Dynamics (DPD) simulations.

Keywords: Proton exchange membrane, Fuel Cells, Dissipative Particle Dynamics (DPD)

• Academic supervisor    Dr., NIETO-DRAGHI, Carlos, IFP Energies nouvelles, carlos.nieto@ifpen.fr, ORCID: 0000-0001-5956-9259
• Doctoral School    ED388 Physical & analytical chemistry of Paris
• IFPEN supervisor    Dr., LACHET Véronique, IFP Energies Nouvelles, veronique.lachet@ifpen.fr, ORCID : 0000-0002-1937-5975
• PhD location    IFP Energies nouvelles, Rueil-Malmaison, France
• Duration and start date    3 years, starting in fourth quarter 2022
• Employer    IFP Energies nouvelles, Rueil-Malmaison, France
• Academic requirements    University Master degree in STEM (science, technology, engineering, and mathematics) discipline with a substantial research component, have a background in physical chemistry, chemical physics, chemical engineer or a related field.
• Language requirements    Fluency in French or English, willingness to learn French
• Other requirements    Basic concepts of polymer/membrane science, computational, programming, and molecular simulation skills are a significant advantage