Solid-liquid Equilibrium Modelling and Stability Tests for Triacylglycerols Mixtures

Abstract

Computer-Aided Mixture Design for product development can take advantage from equilibrium modelling. Systems composed by triacylglycerols (TAG) mixtures are widely used for many applications (foods, cosmetics, pharmaceutical and lubricants) and their end-use properties are very close related to phase behaviour (melting and crystallization). Such molecules can have different polymorphisms in solid state, leading to a lack of intersolubility and consequently formation of multiple solid phases. This work has implemented the solid-liquid equilibrium for TAG mixtures in a two step approach: stability tests and equilibrium compositions computations for two phase mixtures. The Michelsen’s method for stability analysis was adapted to cope with polymorphisms and was successful for phase-split detection. Melting curves for mixtures composed by 9 TAGs in different compositions and molecular structures were simulated revealing good agreement with physical background for such systems. Further implementations of other initialization independents stability tests and robust optimization techniques show, therefore, a great potential for use as auxiliary computational framework for match improved mixtures in structured lipids research.