Adsorption and transport in zeolites using a combine approach of molecular simulation and neutron scattering experiments

Porous materials science is at the heart of processes impacting our societies (economy, ecology…) with applications in energy storage/conversion, environmental protection, gas separation, etc. The separation of small molecules such as CH4 and CO2 - relevant for greenhouse gas reduction - remains a challenge as they interact weakly and not very specifically. In this context, nanoporous silica materials such as zeolites are promising as they are permeable materials through which gases are separated according to their size, diffusivity and concentration. However, despite a growing number of studies on these materials, the coupling mechanisms between adsorption, diffusion and transport remain poorly understood and few studied manage to provide consistent models to predict the behavior of gases in these media. This thesis aims at elucidating the fundamentals of adsorption and transport in zeolite materials using a coupled experimental and modeling approach. In this context we will focus on the behavior of methane (CH4) in silicalite-1 zeolites.