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Crystallisation thermodynamics

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dc.contributor.advisor Rasmuson, Åke C. Valavi, Masood 2017-10-03T11:21:52Z 2017-10-03T11:21:52Z 2017
dc.description peer-reviewed en_US
dc.description.abstract This study investigated two important thermodynamic parameters of crystallisation: the activity coefficient and solubility. The influence of composition and temperature on the activity coefficient was investigated to provide a better approximation of the driving force of crystallisation. It was found that the influence of temperature on the activity coefficient was generally much smaller than the influence of composition. Based on an analysis that was performed, a new estimation of the driving force was suggested. Since the driving force is also dependent on solubility, it is important to have an accurate estimation of solubility. Three models were used to calculate a solubility curve: “original NRTL-SAC”, “temperature-dependent NRTL-SAC” and “Pharma UNIFAC”. A comparison between the performances of these three models was presented. It was found that introducing a temperature-dependent binary interaction parameter to the original NRTL-SAC model could improve this model’s performance in calculating solubility. However, as the experimental determination of solubility has a huge influence on the yield of harvested crystals, the solubilities of two APIs – tolbutamide and butamben – were measured experimentally. The solubility of both APIs increased with increasing temperature in all solvents. The thermodynamics of the compound butamben in solution was also investigated in this project. en_US
dc.language.iso eng en_US
dc.publisher University of Limerick en_US
dc.subject crystallisation en_US
dc.subject thermodynamics en_US
dc.subject pharmaceutical en_US
dc.title Crystallisation thermodynamics en_US
dc.type info:eu-repo/semantics/masterThesis en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.type.supercollection ul_theses_dissertations en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US

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