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The search for sustainable development is an incentive for renewable resources usage in chemical industry. Vegetable oils (triacylglycerol-based mixtures) are raw-materials that match this criterion and they are currently and potentially used in a wide range of sectors, such as: food industry, lubricants, solvents, cosmetics, pharmaceutical, among others. Aiming to aid product design using such raw-materials, this work deals with phase equilibrium modeling and the development of a computational tool for properties prediction. The models used are totally predictive and they deal with the existence of solid polymorphism. The liquid state and the α crystals are treated as ideal phases. The activity coefficients of phases β’ and β (notideal) are estimated using Margules model, for which the binary molecular interaction parameters are calculated in a predictive manner by means of correlations with the similarity degree between fatty acids chains in the glycerol. By direct optimization of Gibbs Free Energy, the Solid Fat Content is computed, a fundamental property for vegetable oils–based products functionality. The results of phase equilibrium in different temperatures allow simulating melting curves and Differential Scanning Calorimetry curves, allowing a computational evaluation of how molecular structure and composition changes affect desired properties. The calculated results were applied and compared with experimental data in a wide range of systems: pure systems, binary and ternary triacylglycerol mixtures, natural vegetable oils and mixture of vegetable oils (hundreds of components). Chemical interesterification reaction, widely applied to change fats and oils composition and properties, were also simulated and the results compared with experimental data in different compositions and temperatures. The good agreement between computational results and experimental data enables the computational tool validation and its predictive nature makes it suitable for the study of mixtures in temperatures and compositions not yet evaluated. Consequently, the experimental efforts (cost and time) can be concentrated on the most promised molecules/mixtures.

Desenvolvimento de ferramentas computacionais de auxílio ao projeto de produtos utilizando óleos vegetais: equilíbrio de fases sólido-líquido.