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Open AccessArticle

The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N

1
Institute for Future Environments and Science and Engineering Faculty, Queensland University of Technology, Brisbane QLD 4001, Australia
2
College of Engineering, IT and Environment, Charles Darwin University, Darwin NT 0909, Australia
*
Author to whom correspondence should be addressed.
Academic Editors: Carlos Otero Arean and Montserrat Rodriguez Delgado
Molecules 2019, 24(20), 3652; https://doi.org/10.3390/molecules24203652
Received: 12 September 2019 / Revised: 4 October 2019 / Accepted: 8 October 2019 / Published: 10 October 2019
Zeolite N is a synthetic zeolite of the EDI framework family from the more than 200 known zeolite types. Previous experimental laboratory and field data show that zeolite N has a high capacity for exchange of ions. Computational modelling and simulation techniques are effective tools that help explain the atomic-scale behaviour of zeolites under different processing conditions and allow comparison with experiment. In this study, the ion exchange behaviour of synthetic zeolite N in an aqueous environment is investigated by molecular dynamics simulations. The exchange mechanism of K+ extra-framework cations with alkaline and alkaline-earth cations NH4+, Li+, Na+, Rb+, Cs+, Mg2+ and Ca2+ is explored in different crystallographic directions inside the zeolite N structure. Moreover, the effect of different framework partial charges on MD simulation results obtained from different DFT calculations are examined. The results show that the diffusion and exchange of cations in zeolite N are affected by shape and size of channels controlling the ion exchange flow as well as the nature of cation, ionic size and charge density. View Full-Text
Keywords: zeolite N; ion exchange mechanism; diffusion; molecular dynamics; ammonium; monovalent cation; divalent cation; concentration profile; self-diffusion coefficient; radial distribution function zeolite N; ion exchange mechanism; diffusion; molecular dynamics; ammonium; monovalent cation; divalent cation; concentration profile; self-diffusion coefficient; radial distribution function
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Khosravi, M.; Murthy, V.; D R Mackinnon, I. The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N. Molecules 2019, 24, 3652.

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