Assessing Zeolite Frameworks for Noble Gas Separations through a Joint Experimental and Computational Approach
Microporous and Mesoporous Materials
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All 229 identified zeotype 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. Examination of the most promising candidate materials, we concluded that zeolites with small, accessible cages about the size of a Xe atom performed the best initially. Zeolites with narrow pore channels with spots along the pore wall with high local surface area are the best performers across all loadings. © 2015 Published by Elsevier Inc.
Gas adsorption; Gas separation; Grand canonical Monte Carlo; Selectivity; Zeolites
Lawler, K. V.,
Sharma, A. R.,
Assessing Zeolite Frameworks for Noble Gas Separations through a Joint Experimental and Computational Approach.
Microporous and Mesoporous Materials, 222