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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 Ράπτης, Διονύσιος Ε.
Thesis advisor Φρουδάκης, Γεώργιος
Reviewer Τρικαλίτης, Παντελής
Κοπιδάκης, Γεώργιος
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.
Language Greek
Subject Density functional theory (DFT)
Grand Canonical Monte Carlo (GCMC)
Metal organic framework (MOFs)
SO2
Θεωρία συναρτησιακoύ πυκνότητας (DFT)
Μεταλλοοργανικά πλαίσια (MOFs)
Issue date 2022-07-28
Collection   School/Department--School of Sciences and Engineering--Department of Chemistry--Post-graduate theses
  Type of Work--Post-graduate theses
Permanent Link https://elocus.lib.uoc.gr//dlib/d/d/b/metadata-dlib-1656578522-738967-18186.tkl Bookmark and Share
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