All 229 currently identified zeolite frameworks are screened in their siliceous form by grand canonical Monte Carlo simulation for their ability to separate a radiochemically relevant Kr/Xe mixture in a pressure swing adsorption process. Prior to screening, our model was benchmarked against experimental single gas adsorption measurements, and it was found that for Kr and Xe a Lennard-Jones 9-6 potential with a softer repulsion than an equivalently parameterized Lennard-Jones 12-6 potential was necessary to accurately model fluid-fluid interactions. We examined the most promising candidate materials and made conclusions about which pore geometries work best for the separation. We also performed gas adsorption experiments on an AlPO material to test the transferability of our siliceous results.

Assessing zeolite frameworks for noble gas separations through a joint experimental and computational approach

251st National Meeting (2016)

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