Μαθηματική μοντελοποίηση της διάσπασης σωματιδίων μέσω ισοζυγίων πληθυσμών

Μεταλληνού, Μαριέττα

dc.contributor.author	Μεταλληνού, Μαριέττα	el
dc.date.accessioned	2020-11-24T06:46:47Z
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/52035
dc.identifier.uri	http://dx.doi.org/10.26240/heal.ntua.19733
dc.rights	Default License
dc.subject	Διαχωρισμός εναντιομερών	el
dc.subject	Απορακεμοποίηση Viedma	el
dc.subject	Διάσπαση σωματιδίων	el
dc.subject	Ισοζύγια πληθυσμών	el
dc.subject	Μέθοδος πεπερασμένων στοιχείων	el
dc.subject	Separation of enantiomers	en
dc.subject	Viedma	en
dc.subject	Viedma ripening	en
dc.subject	Particle breakage	en
dc.subject	Population balances	en
dc.subject	Finite element approach	en
dc.title	Μαθηματική μοντελοποίηση της διάσπασης σωματιδίων μέσω ισοζυγίων πληθυσμών	el
heal.type	bachelorThesis
heal.classification	Υπολογιστική Μηχανική	el
heal.dateAvailable	2021-11-23T22:00:00Z
heal.language	el
heal.access	embargo
heal.recordProvider	ntua	el
heal.publicationDate	2020-03-03
heal.abstract	Our organisms are enantioselective. This means that enantiomers of the same compound can have different effects in our bodies. As most circulated drugs are based on chiral APIs, it is crucial to study the biological activity of each enantiomer and develop methods to separate the latter economically in an industrial scale. In 2005, in one of his experiments, Spanish scientist C. Viedma stumbled upon a new mechanism according to which one enantiomer would be transformed to its mirror-image during the crystallization of a racemic mixture. This new mechanism was later named Viedma ripening and led the way to the development of a new process for deracemization of enantiomers through crystallization in which no material is wasted. The process of Viedma ripening is very sensitive to the different mechanisms that take place during crystallization and especially to crystal breakage. The latter is a prerequisite for Viedma ripening, while breakage rates and the way in which crystals break determine the extent of deracemization as well as its rates. Consequently, it is essential to model crystal breakage in order to understand and predict the behavior of systems undergoing Viedma ripening. Τhe sub-processes of crystallization are commonly modelled using Population Balances (PBs). PBs are partial integro-differential equations that can be solved analytically only in rare, simplified cases that fail to describe realistic systems. Hence, computational methods are used for the solution of such problems. In the present thesis, the computational software used is Comsol Multiphysics 5.3, which is based on the finite element method. As part of the thesis, three problems related to modeling crystal breakage were investigated. The first problem (Problem 1) aims at the development of a benchmark model for crystal breakage in Comsol. Comparison of the model solution with the analytical solution of the breakage PB showed that the two solutions are very close. For the second problem (Problem 2) a process of parameter fitting was developed, that derives breakage rate parameters from particle size distribution data. This was done by linking Comsol with Matlab and creating an optimization routine for parameter estimation. Finally, the purpose of Problem 3 is the creation of a realistic breakage model for KNO3 crystals dispersed in toluene that undergo ultrasound facilitated breakage. The realistic model developed fails to quantitatively match the respective literature findings. The reasons that cause the deviation between the realistic model results and the literature distributions for the same problem is investigated. The thesis starts with a theoretical review of matters involved in the problem of modeling crystal breakage and in the process of Viedma ripening. The three problems under investigation are then presented and the results are explained.	en
heal.advisorName	Μπουντουβής, Ανδρέας	el
heal.committeeMemberName	Ζαννίκος, Φανούριος	el
heal.committeeMemberName	Καβουσανάκης, Μιχάλης	el
heal.committeeMemberName	Μπουντουβής, Ανδρέας	el
heal.academicPublisher	Εθνικό Μετσόβιο Πολυτεχνείο. Σχολή Χημικών Μηχανικών	el
heal.academicPublisherID	ntua
heal.fullTextAvailability	false