Modeling of diffusion and reaction kinetics in nanoporous materials. (3E011610)
My project is situated in the field of porous materials. These condensed state materials require a multi-scale approach, because processes occur on a range of time and length scales: from quantum pgysics/chemistry at the atomistic scale up to diffusion at the nanoscale. This project will study the materials with computer experiments, in order to use the new chemical/physical insights about diffusion, adsorption and kinetics for the engineering and design of new materials.