The exchange mechanism of alkaline and alkaline-earth ions in zeolite N

Monireh Khosravi, Vinuthaa Murthy, Ian D.R. Mackinnon

Research output: Contribution to journalArticleResearchpeer-review

Abstract

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.

Original languageEnglish
Article number3652
Pages (from-to)1-17
Number of pages17
JournalMolecules
Volume24
Issue number20
DOIs
Publication statusPublished - 10 Oct 2019

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Zeolites
Earth (planet)
Ions
cations
Cations
Ion Exchange
ions
simulation
zeolites
Ion exchange
molecular dynamics
Electronic data interchange
Molecular Dynamics Simulation
Charge density
Discrete Fourier transforms
Molecular dynamics
Computer simulation

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Khosravi, Monireh ; Murthy, Vinuthaa ; Mackinnon, Ian D.R. / The exchange mechanism of alkaline and alkaline-earth ions in zeolite N. In: Molecules. 2019 ; Vol. 24, No. 20. pp. 1-17.
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The exchange mechanism of alkaline and alkaline-earth ions in zeolite N. / Khosravi, Monireh; Murthy, Vinuthaa; Mackinnon, Ian D.R.

In: Molecules, Vol. 24, No. 20, 3652, 10.10.2019, p. 1-17.

Research output: Contribution to journalArticleResearchpeer-review

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