Assessing Zeolite Frameworks for Noble Gas Separations through a Joint Experimental and Computational Approach

Authors

Keith V. Lawler, University of Nevada, Las VegasFollow
Amit Raj Sharma, University of Nevada, Las VegasFollow
Breetha Alagappan, University of Nevada, Las VegasFollow
Paul Forster, University of Nevada, Las VegasFollow

Document Type

Article

Publication Date

1-1-2016

Publication Title

Microporous and Mesoporous Materials

Volume

222

First page number:

104

Last page number:

112

Abstract

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.

Keywords

Gas adsorption; Gas separation; Grand canonical Monte Carlo; Selectivity; Zeolites

Language

English

Repository Citation

Lawler, K. V., Sharma, A. R., Alagappan, B., Forster, P. (2016). Assessing Zeolite Frameworks for Noble Gas Separations through a Joint Experimental and Computational Approach. Microporous and Mesoporous Materials, 222 104-112.
http://dx.doi.org/10.1016/j.micromeso.2015.10.005