“Gas adsorption and separation using metal-organic frameworks: A computational approach” SEMINAR ANNOUNCEMENT

Ioannis Skarmoutsos

Université de Montpellier

“Gas adsorption and separation using metal-organic frameworks: A computational approach”

The adsorption of several pure gases (CO2, N2, CH4) and the separation of gas mixtures (CO2/CH4, CO2/N2, SF6/N2) using the recently synthesized metal-organic framework SIFSIX-2-Cu and its interpenetrated polymorph SIFSIX-2-Cu-i, have been systematically studied by employing a variety of molecular simulation techniques.  The simulations have provided a deeper insight on the molecular-scale processes controlling the thermodynamic and dynamic adsorption selectivity, giving particular emphasis on the mechanisms underlying the diffusion of the confined molecules in these porous hybrid materials. These computations also unveil an unprecedented molecular symmetry dependence of the translational and rotational dynamics of fluids confined in channel-like small nanopores. Finally, a highly tunable gas separation, induced by metal organic framework interpenetration, has been observed in the case of SF6/N2 mixtures.