Using simulations to design nanoporous materials for the separation or fluids - Simon Gravelle

When a fluid mixture is confined within nanometer pores, surprising and still largely misunderstood phenomena occur, such as the spontaneous demixing of the fluid species. Such confinement-induced separations of mixtures could be used to develop energy efficient filtration methods. With this goal in mind, my objectives are to gain a better understanding of the complex behaviors of nanoconfined fluid mixtures and to comprehend how microscopic features influence the macroscopic selectivity and permeability of porous materials. In this presentation, I will describe the multiscale approach I am developing and present the preliminary results obtained using molecular dynamics simulations.