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  • Title: Thermodynamic exploration of xenon/krypton separation based on a high-throughput screening.
    Author: Ren E, Coudert FX.
    Journal: Faraday Discuss; 2021 Oct 15; 231(0):201-223. PubMed ID: 34195736.
    Abstract:
    Nanoporous framework materials are a promising class of materials for energy-efficient technology of xenon/krypton separation by physisorption. Many studies on Xe/Kr separation by adsorption have focused on the determination of structure/property relationships, the description of theoretical limits of performance, and the identification of top-performing materials. Here, we provide a study based on a high-throughput screening of the adsorption of Xe, Kr, and Xe/Kr mixtures in 12 020 experimental MOF materials, to provide a better comprehension of the thermodynamics behind Xe/Kr separation in nanoporous materials and the microscopic origins of Xe/Kr selectivity at both low and ambient pressure.
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