Surface phenomena are an integral part of everyday life -- whether in the appearance of bubbles in the sink after washing one's hands or in the design of water-repellent clothing. Surface phenomena also find application in industrial processes, such as catalysis, fluid purification, or separation. For industrial application, materials with huge surface-to-volume ratios are preferred. Solids with pores in the nanometer range (i.e. nanoporous solids) are such materials, and of these, metal-organic frameworks are the most versatile class. Metal-organic frameworks have already received a high level of attention. The modular structure -- MOFs consist of inorganic nodal building blocks that are connected by organic linking building blocks -- allows almost continuous adjustment of pore size, shape, and environment. However, many aspects of surface phenomena in or on metal-organic frameworks are not yet fully understood. For example, it is known that entropy favors the accumulation of smaller guest molecules in nanoporous solids at high loading. But does entropy also favor the accumulation of water in metal-organic frameworks with internal hydrophobicity? Speaking of which, how is the hydrophobicity of the internal and external surface of metal-organic frameworks related? And how can modern visualization techniques, such as virtual reality, help in studying metal-organic frameworks and the guest molecules within them?
This thesis aims to shed light on these questions using classical molecular simulations. Molecular simulations are a helpful tool for studying surface phenomena, because they can complement experiments by providing insights at the microscopic level, and offer the possibility of exploring surface phenomena that can only rarely be investigated in experiments, plus help to improve the efficiency of experiments by predicting metal-organic frameworks with desired properties.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:83846 |
| Date | 28 February 2023 |
| Creators | von Wedelstedt, Alexander |
| Contributors | Kalies, Grit, Breitkopf, Cornelia, Technische Universität Dresden |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:doctoralThesis, info:eu-repo/semantics/doctoralThesis, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
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