Metal-organic frameworks, or MOFs, are precisely arranged crystals containing metal corners and organic linkers. Much like polymers, there are many different types of MOFs, each of which has different characteristics in certain applications.
Berkeley Lab computational scientists used NERSC resources to screen over 125,000 MOFs to find a promising candidate for recovering xenon and krypton gases from spent nuclear fuel. SBMOF-1 could do separations at room temperature, whereas today's methods require energy-intense cryogenic conditions.
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Reference: Debasis Banerjee, Cory M. Simon, Anna M. Plonka, Radha K. Motkuri, Jian Liu, Xianyin Chen, Berend Smit, John B. Parise, Maciej Haranczyk, & Praveen K. Thallapally, Metal-Organic Framework with Optimal Adsorption, Separation, and Selectivity towards Xenon, Nature Communications June 13, 2016, doi: 10.1038/ncomms11831.