Thesis
Computer simulation of zeolites
- Abstract:
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The application of a wide range of computational methods to several problems in zeolite chemistry is explored in this thesis. Symmetry-constrained lattice energy minimisations have been performed on a series of pure silica polymorphs using the shell model for silicates and quantitative agreement is found between the experimental and calculated structures. The computed lattice energies of the silicas are found to be between 8 and 20 kJmol-1 less stable than quartz. The energies ...
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Authors
- Publication date:
- 1996
- Type of award:
- DPhil
- Level of award:
- Doctoral
- Awarding institution:
- University of Oxford
- Language:
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English
- Subjects:
- UUID:
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uuid:bd348db7-259a-42e2-952c-0e4723978b63
- Local pid:
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td:603824937
- Source identifiers:
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603824937
- Deposit date:
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2013-01-21
Terms of use
- Copyright holder:
- Henson, Neil Jon
- Copyright date:
- 1996
- Notes:
- The digital copy of this thesis has been made available thanks to the generosity of Dr Leonard Polonsky
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