期刊
MICROPOROUS AND MESOPOROUS MATERIALS
卷 222, 期 -, 页码 104-112出版社
ELSEVIER
DOI: 10.1016/j.micromeso.2015.10.005
关键词
Zeolites; Selectivity; Gas adsorption; Gas separation; Grand canonical Monte Carlo
类别
资金
- Department of Energy, Office of Nuclear Energy through Nuclear Energy University Programs (NEUP)
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. (C) 2015 Elsevier Inc. All rights reserved.
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