(610b) Modeling the Interactions of Heavy Organic Aerosols with Water-Harvesting Metal-Organic Frameworks

Metal-organic frameworks are porous solids that are highly tunable for several applications including gas storage, chemical separations, catalysis etc. Recently, multiple MOFs have been synthesized with high hydrolytic stability for atmospheric moisture capture. These MOFs possess exceptional water uptake capacity at low vapor pressures as well as high adsorption-desorption cycling stability. However, not much is known about the water stability of these materials in the presence of air-borne contaminants and their impacts on the water harvesting performance. In this work, we model the interactions of heavy organic aerosols found in the atmosphere with these MOFs using density functional theory calculations. We examine the molecular level interactions of water and aerosols with the MOFs inside the pores of both defect-free and defective framework structures.