Xe Recovery from Nuclear Power Plants Off-Gas Streams: Molecular Simulations of Gas Permeation through DD3R Zeolite Membrane

Bashmmakh, Bandar J.; Wang, Xiaoyu; Jameson, Cynthia J.; Murad, Sohail

doi:10.3390/membranes13090768

Title: Xe Recovery from Nuclear Power Plants Off-Gas Streams: Molecular Simulations of Gas Permeation through DD3R Zeolite Membrane

Journal Article · 29 August 2023 · Membranes

DOI: https://doi.org/10.3390/membranes13090768 · OSTI ID:2356827

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Illinois Institute of Technology, Chicago, IL (United States); King Abdulaziz Univ., Jeddah (Saudi Arabia)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Univ. of Illinois, Chicago, IL (United States)
Illinois Institute of Technology, Chicago, IL (United States)

Recent experimental work has shown zeolite membrane-based separation as a promising potential technology for Kr/Xe gas mixtures due to its much lower energy requirements in comparison to cryogenic distillation, the conventional separation method for such mixtures. Such a separation is also economically rewarding because Xe is in high demand, as a valuable product for many applications/processes. In this work, we have used Molecular Dynamics (MD) simulations to study the effects of different conditions, i.e., temperature, pressure, and gas feed composition, on Kr/Xe separation performance via DD3R zeolite membranes. We provide a comprehensive study of the permeation of the different gas species, density profiles, and diffusion coefficients. Molecular simulations show that if the feed is changed from pure Kr/Xe to an equimolar mixture, the Kr/Xe separation factor increases, which agrees with experiments. In addition, when Ar is introduced as a sweep gas, the adsorption of both Kr and Xe increases, while the permeation of pure Kr increases. A similar behavior is observed with equimolar mixtures of Kr/Xe with Ar as the sweep gas. High-separation Kr/Xe selectivity is observed at 50 atm and 425 K but with low total permeation rates. Changing pressure and temperature are found to have profound effects on optimizing the separation selectivity and the permeation throughput.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2356827

Journal Information:: Membranes, Journal Name: Membranes Journal Issue: 9 Vol. 13; ISSN 2077-0375

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

References (22)

Xenon Recovery by DD3R Zeolite Membranes: Application in Anaesthetics Wang, Xuerui; Zhang, Yuting; Wang, Xiaoyu Angewandte Chemie International Edition, Vol. 58, Issue 43 https://doi.org/10.1002/anie.201909544	journal	October 2019
High‐Silica CHA Zeolite Membrane with Ultra‐High Selectivity and Irradiation Stability for Krypton/Xenon Separation Wang, Xuerui; Zhou, Tao; Zhang, Ping Angewandte Chemie International Edition, Vol. 60, Issue 16 https://doi.org/10.1002/anie.202100172	journal	March 2021
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Adsorption of xenon and krypton on shales Podosek, F. A.; Bernatowicz, T. J.; Kramer, F. E. Geochimica et Cosmochimica Acta, Vol. 45, Issue 12 https://doi.org/10.1016/0016-7037(81)90094-6	journal	December 1981
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Methodological and operational aspects of permeation measurements on silicalite-1 membranes van de Graaf, Jolinde M.; Kapteijn, Freek; Moulijn, Jacob A. Journal of Membrane Science, Vol. 144, Issue 1-2 https://doi.org/10.1016/S0376-7388(98)00032-5	journal	June 1998
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Separation and permeation characteristics of a DD3R zeolite membrane van den Bergh, J.; Zhu, W.; Gascon, J. Journal of Membrane Science, Vol. 316, Issue 1-2 https://doi.org/10.1016/j.memsci.2007.12.051	journal	May 2008
Understanding the effect of zeolite crystal expansion/contraction on separation performance of NaA zeolite membrane: A combined experimental and molecular simulation study Qu, Fanyu; Shi, Rui; Peng, Li Journal of Membrane Science, Vol. 539 https://doi.org/10.1016/j.memsci.2017.05.057	journal	October 2017
Multiscale simulation of water flow through laboratory-scale nanotube membranes Borg, Matthew K.; Lockerby, Duncan A.; Ritos, Konstantinos Journal of Membrane Science, Vol. 567 https://doi.org/10.1016/j.memsci.2018.08.049	journal	December 2018
Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8 Parkes, Marie V.; Demir, Hakan; Teich-McGoldrick, Stephanie L. Microporous and Mesoporous Materials, Vol. 194 https://doi.org/10.1016/j.micromeso.2014.03.027	journal	August 2014
Fabrication and stability exploration of hollow fiber mordenite zeolite membranes for isopropanol/water mixture separation Chen, Chuan; Cheng, Yuli; Peng, Li Microporous and Mesoporous Materials, Vol. 274 https://doi.org/10.1016/j.micromeso.2018.09.010	journal	January 2019
Analysis of the Water Adsorption Mechanism in Metal–Organic Framework MIL-101(Cr) by Molecular Simulations Fei, Shubo; Alizadeh, Amer; Hsu, Wei-Lun The Journal of Physical Chemistry C, Vol. 125, Issue 48 https://doi.org/10.1021/acs.jpcc.1c06917	journal	November 2021
Molecular Simulations of CH ₄ and CO ₂ Diffusion in Rigid Nanoporous Amorphous Materials Thyagarajan, Raghuram; Sholl, David S. The Journal of Physical Chemistry C, Vol. 126, Issue 19 https://doi.org/10.1021/acs.jpcc.2c01609	journal	May 2022
Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal–Organic Frameworks Cooley, Isabel; Efford, Louise; Besley, Elena The Journal of Physical Chemistry C, Vol. 126, Issue 28 https://doi.org/10.1021/acs.jpcc.2c02237	journal	July 2022
Metal–organic framework with optimally selective xenon adsorption and separation Banerjee, Debasis; Simon, Cory M.; Plonka, Anna M. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11831	journal	June 2016
Competitive adsorption of xenon and krypton in zeolite NaA: 129Xe nuclear magnetic resonance studies and grand canonical Monte Carlo simulations Jameson, Cynthia J.; Jameson, A. Keith; Lim, Hyung-Mi The Journal of Chemical Physics, Vol. 107, Issue 11 https://doi.org/10.1063/1.474778	journal	September 1997
Ion-exchange of monovalent and bivalent cations with NaA zeolite membranes : a molecular dynamics study Murad *, S.; Jia, W.; Krishnamurthy, M. Molecular Physics, Vol. 102, Issue 19-20 https://doi.org/10.1080/00268970412331292669	journal	October 2004
Adsorption of Krypton and Xenon on Various Adsorbents Kitani, Susumu; Takada, Junichi Journal of Nuclear Science and Technology, Vol. 2, Issue 2 https://doi.org/10.1080/18811248.1965.9732158	journal	February 1965
Adsorption Equilibria of Krypton, Xenon, Nitrogen and Their Mixtures on Molecular Sieve 5A and Activated Charcoal Munakata, Kenzo; Fukumatsu, Teruki; Yamatsuki, Satoshi Journal of Nuclear Science and Technology, Vol. 36, Issue 9 https://doi.org/10.1080/18811248.1999.9726272	journal	September 1999
Multilayer adsorption of xenon, krypton, and argon on graphite: An ellipsometric study Youn, H. S.; Meng, X. F.; Hess, G. B. Physical Review B, Vol. 48, Issue 19 https://doi.org/10.1103/PhysRevB.48.14556	journal	November 1993
Understanding Separation Mechanisms of Monoatomic Gases, Such as Kr and Xe, via DD3R Zeolite Membrane Using Molecular Dynamics Bashmmakh, Bandar J.; Wang, Xiaoyu; Jameson, Cynthia J. Thermo, Vol. 2, Issue 1 https://doi.org/10.3390/thermo2010005	journal	February 2022

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: Xe Recovery from Nuclear Power Plants Off-Gas Streams: Molecular Simulations of Gas Permeation through DD3R Zeolite Membrane

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