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Experimental thermodynamic measurements of biofuel-related associating compounds and modeling using the PC-SAFT equation of state

The increasing role of biofuels in the energy market has stimulated a renewed interest in the study of oxygenated compounds. Biofuel research can be regarded as an interplay between the acquisition of reliable experimental data, and the application of associating thermodynamic models. Measurements of biofuel constituents often involve multiple coexisting phases, and complex interactions that rarely conform to conventional means of modeling. The aim of the thesis is to address this seemingly two-part conundrum via two sections. The first section presents experimental apparatus for the measurement of selected thermo-physical properties, including high and low pressure vapour-liquid equilibria, critical points, and to a lesser extent excess enthalpies. The equipment are validated through good agreement with existing literature data. New measurements were performed for biofuel-related mixtures containing alcohols and acids. The measurement of critical points, in particular, introduces a slight modification to commonly documented procedures, with promising results. The second section deals with the modeling of biofuel systems, including but not limited to the measured data of the first part. Mixtures containing hydroxyl and/or carbonyl groups exhibit at least one type of molecular interaction poorly modeled by previous mean field approaches. In this work we harvest the full capabilities of the physically-based PC-SAFT equation of state, devising in each case strategies for tackling different non-idealities present in the systems. The PC-SAFT coupled with White's renormalization group theory is applied to modeling of the critical region. This improved form of the model was tested with experimental critical data performed in this work, with positive observations.