Molecular dynamics studies of anomalous properties in network-forming materials

Thesis

Molecular dynamics simulations are used to investigate the anomalous properties, for instance, the density maxima, found in network-forming materials. In particular, we adopt the Polarisable-Ion Model (PIM) as the potential energy model used for the simulations. The advantage of employing this model is that only one parameter, the anion polarisability, is varied whilst others are kept fixed; therefore, we can systematically study how it affects these anomalous properties. The increase in t...

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Authors: Temaismithi, J

• Publication date: 2012
• Type of award: MSc by Research
• Level of award: Masters
• Awarding institution: University of Oxford
• Language: English
• Keywords: molten salts; polarisable-ion model; network-forming materials; molecular dynamics; density anomaly
• Subjects: Materials Modelling; Condensed Matter Physics; Computational Chemistry; Physical & Theoretical Chemistry