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Modeling migration of pharmaceuticals
 Osipenko, Ivan ; Závodská, Petra (referee) ; Klučáková, Martina (advisor)
The presented bachelor thesis deals with the problem of the possibility of sulfapyridine diffusion in soil systems. The main objective of this thesis is to propose a simple mathematical model to calculate and explain the possibility of drug migration in soil systems using the example of diffusion in agar gel in the presence of humic substances as the main component of organic matter in soil. In the present bachelor thesis, simulations of sulfapyridine diffusion in porous media, influenced by chemical side reactions of different series, were carried out. For these calculations COMSOL Multiphysics software and the corresponding packages "Chemistry" and "Transport of diluted species in porous media" were used, allowing simulations of real processes. The modelling results showed that the addition of reactive components to the hydrogel have an effect on the migration of sulfapyridine due to the interactions taking place during the diffusion. Reactions of different orders, including back reactions, were added successively to the simulations in inert media. The results obtained showed that the probable sum interaction mechanism has less influence on migration than the interaction of other mechanisms.
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