(454c) Impact of MOF Pore Size on the Diffusion of CWA Simulants

Metal-organic frameworks (MOFs) have been explored for the capture and destruction of chemical warfare agents (CWAs) in protective equipment. Due to the large number of possible MOFs, a set of general predictive parameters is desired to help determine which MOFs to pursue. One such parameter is mass transfer, which can hinder a materials adsorption or catalytic performance. This study aims to provide general guidance on minimum required pore sizes for the diffusion of toxic chemicals in MOFs. The UiO family is a highly stable Zr-based MOF series, where varying linker lengths creates an isoreticular topology with a variation in pore size. This type of system parameterization will eliminate the impact of different intermolecular interactions on diffusion as a variable. Select TICs and simulants with different sizes will be tested. When comparing data sets of each adsorbate on the UiO series of MOFs, we hypothesize that there will be a step increase in diffusion rate as a function of pore size which indicates the minimum pore size necessary for effective diffusion. This could lead to generic design rules for necessary pore sizes of MOFs used to filter toxic chemicals.