The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N
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 expla...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/24/20/3652 |
| _version_ | 1819263222525460480 |
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| author | Monireh Khosravi Vinuthaa Murthy Ian D R Mackinnon |
| author_facet | Monireh Khosravi Vinuthaa Murthy Ian D R Mackinnon |
| author_sort | Monireh Khosravi |
| collection | DOAJ |
| description | 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<sup>+</sup> extra-framework cations with alkaline and alkaline-earth cations NH<sub>4</sub><sup>+</sup>, Li<sup>+</sup>, Na<sup>+</sup>, Rb<sup>+</sup>, Cs<sup>+</sup>, Mg<sup>2+</sup> and Ca<sup>2+</sup> 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. |
| first_indexed | 2024-12-23T20:10:10Z |
| format | Article |
| id | doaj.art-2724a3e6590f405f990f7f797e4b322a |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-23T20:10:10Z |
| publishDate | 2019-10-01 |
| publisher | MDPI AG |
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| series | Molecules |
| spelling | doaj.art-2724a3e6590f405f990f7f797e4b322a2022-12-21T17:32:49ZengMDPI AGMolecules1420-30492019-10-012420365210.3390/molecules24203652molecules24203652The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite NMonireh Khosravi0Vinuthaa Murthy1Ian D R Mackinnon2Institute for Future Environments and Science and Engineering Faculty, Queensland University of Technology, Brisbane QLD 4001, AustraliaCollege of Engineering, IT and Environment, Charles Darwin University, Darwin NT 0909, AustraliaInstitute for Future Environments and Science and Engineering Faculty, Queensland University of Technology, Brisbane QLD 4001, AustraliaZeolite 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<sup>+</sup> extra-framework cations with alkaline and alkaline-earth cations NH<sub>4</sub><sup>+</sup>, Li<sup>+</sup>, Na<sup>+</sup>, Rb<sup>+</sup>, Cs<sup>+</sup>, Mg<sup>2+</sup> and Ca<sup>2+</sup> 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.https://www.mdpi.com/1420-3049/24/20/3652zeolite nion exchange mechanismdiffusionmolecular dynamicsammoniummonovalent cationdivalent cationconcentration profileself-diffusion coefficientradial distribution function |
| spellingShingle | Monireh Khosravi Vinuthaa Murthy Ian D R Mackinnon The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N Molecules zeolite n ion exchange mechanism diffusion molecular dynamics ammonium monovalent cation divalent cation concentration profile self-diffusion coefficient radial distribution function |
| title | The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N |
| title_full | The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N |
| title_fullStr | The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N |
| title_full_unstemmed | The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N |
| title_short | The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N |
| title_sort | exchange mechanism of alkaline and alkaline earth ions in zeolite n |
| topic | zeolite n ion exchange mechanism diffusion molecular dynamics ammonium monovalent cation divalent cation concentration profile self-diffusion coefficient radial distribution function |
| url | https://www.mdpi.com/1420-3049/24/20/3652 |
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