Theory, molecular modeling, and neutron scattering of fluid transport in nanoporous materials

SCIENTIFIC COUNCIL PUBLIC TALK

by Dr. Benoit Coasne

Beyond well-documented confinement and surface effects, the transport of fluids in nanoporous materials remains puzzling by many aspects. With striking examples such as memory, i.e. non-viscous, effects, intermittent dynamics and surface barriers, the dynamics of fluids in nanoconfinement challenges classical formalisms (e.g. random walk, viscous/advective transport) – especially for molecular pore sizes. Here, to fill this knowledge gap, I will present a set of molecular dynamics simulations and neutron scattering experiments which allow developing theoretical models for fluid transport in these extremely confining materials. I will show how transport in nanoporous media can be described without having to rely on macroscopic concepts such as hydrodynamics. In particular, using parameters and coefficients available to experiments, we will see how transport coefficients can be rigorously upscaled using simple models such as intermittent brownian motion, free volume theory and De Gennes narrowing.