Development of a Predictive Modelling Approach to Describe the Thermophysical Properties of Olive Oil and its main Constituents


Masdeu Pujol, Maria


One of the great challenges of the food industry is the strict control of physicochemical properties of Olive Oil for human consumption, considering that there is a variable range of compositions of this depending on the place of origin of the olives, influenced by climatic factors. Accordingly there is a need to control these properties so that they meet the conditions required by obtain the appropriate certification. That is why the use of computer tools, able to predict certain properties of oils from their composition, mainly Fatty Acids and Glycerol, are useful to be able to obtain this information, saving time and money.In this project a complete study of the different compounds present in the composition of Olive Oil from a molecular-based equation of state called soft-SAFT. The use of this theoretical tool will be of great help in providing an accurate description of the density of olive oil in a semi-predictive way depending on its composition. The model used is constructed from the study of basic pure compounds (Fatty Acids and Glycerol) and the analysis of their molecular structures and their charge distribution in molecules, through the ADF-COSMO software. Once a model is chosen, the parameterization of the Fatty Acids is carried out by using the Soft-SAFT equation for some compounds selected and is validated by describing the density at atmospheric pressure. An analysis of sensitivity of the parameters allows to predict the density of additional fatty acids only knowing their weight molecular. A similar procedure is performed for the Glycerol molecule, where the saturated density and vapor pressure are described in good agreement with the experimental data. The characterization is complete with the study of viscosity, using the treatment of Free Volume Theory, which is combined with information obtained from Soft-SAFT. Once the characterization of the pure compounds is performed, the models are transferred for study the Triglycerides. Two different approaches are evaluated to find the best approach for describe these molecules. An excellent description is found through a semi-focused approach predictive, where only the dispersive energy has to be optimized. The viscosity of these compounds as well it is treated by adjusting two parameters, achieving good results. Finally, the density of olive oil is predicted without using experimental data from one certain composition. The model provides a good prediction over a wide range of temperature and pressure. The study extends to other types of oil, such as palm oil, to highlight strength of the model and its usefulness for industrial purposes. 



Llovell Ferret, Fèlix  


IQS SE - Undergraduate Program in Chemical Engineering