The DOI matches its Crossref record; 31 of the 32 references it cites were found in a registry or an index.
Modelling the effect of water on cation exchange in zeolite A
Abstract
Classical energy minimisation techniques have been employed to model the effect of hydration on the adsorption behaviour of extra-framework cations Na+, Cs+, Ca2+, Ba2+, Cd2+ and Sr2+ in zeolite A. The experimental structure of zeolite CaNa-A (Si/Al = 1) is reproduced accurately, while the energetically preferred position for water molecules is calculated to be inside the α-cage, in agreement with experiment. The preferential locations for the sodium and calcium ions in the hydrated zeolite A are governed by the water molecules and are calculated in the siliceous structure to be the β-cages (S6R position) for Na+ and β-cages (S6R′ positions) for Ca2+. These locations are in agreement with experimental findings of zeolite A structures, but have not previously been calculated for the calcium position.
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“if cations are strongly hydrated or solvated, they do not tend to share water molecules with other sites, thus affecting the ion exchange (Higgins et al. 2002).”
From Fundamental properties and sustainable applications of the natural zeolite clinoptilolite (2024) · cites this paper as Higgins et al. 2002
Citations
Cites
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Islam, M. S., Driscoll, D. J., Fisher, C. A. J., & Slater, P. R. (2005) · Chemistry of Materials · doi:10.1021/cm050999v · Cited by 1,146
A model for the C-A-S-H gel formed in alkali-activated slag cements
Puertas, F., Palacios, M., Manzano, H., Dolado, J. S., Rico, A., & Rodríguez, J. (2011) · Journal of the European Ceramic Society · doi:10.1016/j.jeurceramsoc.2011.04.036 · Cited by 921
Nanoporous materials with enhanced hydrophilicity and high water sorption capacity
Ng, E., & Mintova, S. (2008) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2007.12.022 · Cited by 513
Tolchard, J. R., Islam, M. S., & Slater, P. R. (2003) · Journal of Materials Chemistry · doi:10.1039/b302748c · Cited by 272
Ceramic Mineral Waste-Forms for Nuclear Waste Immobilization
Orlova, A. I., & Ojovan, M. I. (2019) · Materials · doi:10.3390/ma12162638 · Cited by 215
Metadata
- Authors
- Higgins, F. M., de Leeuw, N. H., & Parker, S. C.
- Affiliations
- British Nuclear Fuel Limited (United Kingdom) (GB)
- University of Reading (GB)
- University of Bath (GB)
- Corresponding author
- Nora Henriette de Leeuw
- Venue
- Journal of Materials Chemistry
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2001-11-26
- Volume
- 12
- Issue
- 1
- Pages
- 124-131
- ISSN
- 0959-9428 (ISSN-L)
- 1364-5501
- OpenAlex
- W1892167034
- Semantic Scholar
- 817cba47deb07234be98ee021ec0855698801a77
- Cited by
- 95
- References
- 32
- Citations by year
- 2026: 3 · 2025: 1 · 2024: 4 · 2023: 3 · 2022: 1 · 2021: 4 · 2020: 3 · 2019: 6 · 2018: 4 · 2017: 3 · 2016: 8 · 2015: 2 · 2014: 2 · 2013: 5
- FWCI
- 3.33
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Journal of Materials Chemistry (publishedVersion)
- UCL Discovery (University College London) (submittedVersion)
- Topics
- Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
- Physical Sciences › Environmental Science › Waste Management and Disposal › Chemical Synthesis and Characterization
- Physical Sciences › Earth and Planetary Sciences › Geochemistry and Petrology › Clay minerals and soil interactions
- Keywords
- zeolite A, cation exchange, hydration, water molecules, extra-framework cations, sodium ions, calcium ions, cesium ions, barium ions, cadmium ions, strontium ions, alpha-cage, β-cage, ion adsorption, energy minimization
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