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Identifier |
000449351 |
Title |
Θεωρητική μελέτη προσρόφησης διοξειδίου του θείου σε μεταλλοοργανικά σκελετικά υλικά με μεθόδους πολλαπλής κλίμακος |
Alternative Title |
Multiscale theoretical study of sulfur dioxide adsorption in metal organic frameworks |
Author
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Ράπτης, Διονύσιος Ε.
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Thesis advisor
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Φρουδάκης, Γεώργιος
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Reviewer
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Τρικαλίτης, Παντελής
Κοπιδάκης, Γεώργιος
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Abstract |
The Population growth in urban areas, oil and freight transport, vehicle exhaust
emissions, mining and smelting activities, energy production and the oftenuncontrolled use of pesticides have resulted in the accumulation of huge quantities
of hazardous inorganic and organic pollutants in the environment. Serious
environmental contamination has also been observed in cases of nuclear reactor
accidents, explosions at nuclear waste storage facilities and in the surroundings of
many military and civilian fuel reprocessing facilities around the world. Where the
concentration of pollutants exceeds certain limits and their presence poses a serious
risk to the environment and human health, remedial action is required.
To address these risks, in this thesis it is proposed to adsorb the toxic substances by
Metal-Organic Frameworks (MOFs), which appear to be capable substitutes for
zeolites as well as activated carbons. The gas under consideration is sulfur dioxide
(SO2), which is a toxic gas responsible to a certain extent for the climate change
occurring around us, and with the help of density functional theory (DFT) the weak
interactions of this molecule with various modified benzene rings were investigated.
Then with the help of classical dynamics and using Grand Canonical Monte Carlo
(GCMC) we find the conditions under which the modified MOFs will adsorb a
sufficient amount of gas.
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Language |
Greek |
Subject |
Density functional theory (DFT) |
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Grand Canonical Monte Carlo (GCMC) |
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Metal organic framework (MOFs) |
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SO2 |
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Θεωρία συναρτησιακoύ πυκνότητας (DFT) |
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Μεταλλοοργανικά πλαίσια (MOFs) |
Issue date |
2022-07-28 |
Collection
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School/Department--School of Sciences and Engineering--Department of Chemistry--Post-graduate theses
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Type of Work--Post-graduate theses
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Permanent Link |
https://elocus.lib.uoc.gr//dlib/d/d/b/metadata-dlib-1656578522-738967-18186.tkl
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Views |
324 |