Computational modelling of zeolite N ion exchange properties
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Monireh Khosravi nasab Thesis
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Available under License Creative Commons Attribution Non-commercial No Derivatives 4.0. |
Description
Zeolites are porous alumino-silicate materials with properties that result in a wide range of industrial applications. Predictions of zeolite properties can enhance higher performance and economic value for many industries. In this research, the structure and ion exchange behaviour of synthetic zeolite N is modelled using computational chemistry techniques. Modelled outcomes are compared with experimental data that are also obtained on natural zeolites from two Australian deposits. This research shows that a precise understanding and prediction of zeolite chemical and physical properties can be achieved by correlated atomic-scale modelling and high-quality experimental techniques.
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| ID Code: | 200718 |
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| Item Type: | QUT Thesis (PhD) |
| Supervisor: | Mackinnon, Ian, Millar, Graeme, & Murthy, Vinuthaa |
| Keywords: | Zeolite N, Ion exchange, Molecular dynamics, Australian natural zeolite, Mineralogical characterisation, Density functional theory, Electron probe micro-analysis, COMPASS force field, Clinoptilolite, water treatment |
| DOI: | 10.5204/thesis.eprints.200718 |
| Divisions: | Past > QUT Faculties & Divisions > Science & Engineering Faculty |
| Institution: | Queensland University of Technology |
| Deposited On: | 15 Jun 2020 07:19 |
| Last Modified: | 15 Jun 2020 07:19 |
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