Descriptif des activités de recherche
The objective of this research is to model and simulate the chemical degradation of the proton-conducting membranes in Polymer Electrolyte Membrane Fuel Cells (PEMFCs). Coarse-Grained Molecular Dynamics will be used to investigate the influence of chemical degradation on the microstructure and effective transport properties of the membrane. The project will involve determining suitable coarse-graining methodologies to efficiently describe the side chains and backbone of the membrane, as well as the interactions between the membrane and water. Furthermore, the research will involve calibrating the force fields by comparing results with experimental data, utilizing various types of optimization algorithms, including those based on machine learning. The resulting model will be used to investigate different operation scenarios, such as hydration levels, in order to assess the three-dimensional evolution of properties such as membrane porosity and protonic conductivity. The effective parameters extracted from these simulations will be incorporated into continuum performance models to predict the aging of PEMFCs.Parcours
· Master (Osaka University, 2020~2023)
· Bachelor (Chongqinng University, 2015~2019)
Compétences
Molecular dynamics (LAMMPS), DFT (Quantum espresso), Machine learning, Thermodynamics
Projets en cours
BLESSED DC06 project/MSCA
