Thermodynamic modelling and data evaluation for life sciences applications

Lukasz Ruszczynski

Research output: Book/ReportPh.D. thesis

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The knowledge of reliable thermodynamic properties of multicomponent systems is of central importance in process systems engineering and process-product design. Thermodynamic models very often pose an alternative to experimental data, when these are too expensive to collect or data are too limited and/or even unreliable. Moreover, many thermodynamic data are published and new continue to appear at the significant rate. It means that the currently used methods of data evaluation are no longer capable of supporting this data growth. Therefore, new data validation methods and predictive models designed to identify questionable data and prevent erroneous data in modelling and engineering applications are needed.

This thesis addresses the issue of generating and using thermodynamic models arising from a statistical mechanical framework called fluctuation solution theory (FST). This theory of solutions is a foundation for reliable, but unusually simple in the form models, describing liquid and solid-liquid equilibria (LLE and SLE) in the binary and ternary systems. These models are reliable to describe systems, where minimum deviation from rigor is to be expected i.e. close to infinitely diluted solutions. Two new models describing liquid-liquid equilibria in binary and ternary
systems (both with molecular and ionic liquids) used in the processes of separations and formulations of biologically active compounds are developed. Extrapolation of the model outside the proven range is also demonstrated. The models for solidliquid equilibria in binary and ternary systems are refined and applied to systems with active pharmaceutical ingredients.

Next, these models are used in the development of criteria for the validation of binary and ternary LLE and solubility data of solids in mixed solvents. This is done by the combination of the uncertainty and sensitivity analysis of the models and model predictions, outliers detection techniques, evaluation of the model parameters and finally the employment of auxiliary, derivative solution experimental data. A new and first comprehensive methodology, based on a nearly rigorous models, for binary and ternary LLE data validation is proposed. The criteria for the validation of solubility data of solids in mixed solvents are formulated. This becomes a significant contribution in the almost unexplored field of the ternary condensed phase
equilibria data validation.
Original languageEnglish
Place of PublicationKgs. Lyngby
PublisherTechnical University of Denmark
Number of pages174
Publication statusPublished - 2019


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