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Identifier

000407908

Title

Θεωρητική μελέτη προσρόφησης μεθανίου σε μεταλλο-οργανικά σκελετικά υλικά

Alternative Title

Theoretical study of methane sorption in metal-organic frameworks

Author

Σιγηνού, Παρασκευή Χ.

Thesis advisor

Φρουδάκης, Γεώργιος

Reviewer

Φαράντος, Σταύρος
Τρικαλίτης, Παντελής

Abstract

Over the years, Earth’s population has increased dramatically and as a result there is a great increase in energy needs. Despite the requests for energy, it is important not to ignore the environmental problems caused by massive and improvident use of mineral oil as a source of energy and as a raw material of plastic products. The deposits of fossil oil are depleted while the environment is weakened, so new alternative energy sources must be used, such as natural gas, or methane, which can be used for domestic uses, as for transportation and also for plastics’ production. In order to use methane effectively on the large scale, safe and efficient storage and transportation are crucial. Methane’s storage is considered by scientific community that can be performed by nanoporous materials, such as zeolites, carbon nanotubes, metal-organic frameworks (MOF) and a wealth of others. In this research project our aim is to study possible ways of increasing the storage capacity of metal-organic framework with modification of the organic linker with forty-four strategically selected functional groups, which were incorporated in benzene rings and of course benzene. Should be mentioned that benzene is the most common organic linker of MOF. We have studied the interaction of methane with forty-four benzene rings and benzene by two different methods. Electrostatic potential maps were presented for the substituents and density’s redistribution maps for the dimer systems were also designed. The purpose is to find substituted benzene rings, which have enhanced interaction with the molecule of methane related to benzene to be able to increase the adsorptive capacity of the material to methane gas. Finally, the substituents that show interesting form of interaction with methane are used to generate modified IR-MOF-8 materials at which the adsorption capacity of methane was studied by Grand Canonical Monte Carlo (GCMC).

Language

Greek

Subject

Storage

Theoretical study

Αποθήκευση

Θεωρητική μελέτη

Μεθάνιο

Issue date

2017-03-17

Collection

School/Department--School of Sciences and Engineering--Department of Chemistry--Post-graduate theses