Hybrid nanoporous materials for the separation of fluid mixtures

Nanoporous solids in interaction with fluids are ubiquitous in our environment.

Benefiting from a large specific surface area, nanoporous materials interact strongly with fluids, which makes them an excellent choice for fluid separation applications.

But for new applications to emerge, a deeper understanding of the behavior of confined fluid mixtures within multiscale porous materials is required, which is made difficult by the rich behavior of nanoconfined fluids, and the geometric and chemical heterogeneities displayed by most porous materials.

The objective of this proposal is to understand how the behaviors of fluid mixtures confined within heterogeneous porous materials impact large-scale fluid demixing properties, and how can this knowledge be used for designing efficient nanoporous filters.

To do so, I will set-up a multiscale numerical procedure that extrapolates molecular simulation results to the macroscale through a two-step bottom-up approach. The two fluid mixtures CO2/N2 and CH4/N2 have been chosen for their high environmental and industrial relevance.

This bottom-up investigation will allow for the exploration of the equilibrium and transport properties of the confined fluid mixtures for a large range of surface and geometrical properties of the nanoporous material, and address the issue of transport and demixing of fluids in heterogeneous porous materials.

This investigation will also help foresee the potential of hybrid porous organosilica for the separation of CO2/N2 and CH4/N2 mixtures.