Computer-Aided Lipid Design: phase equilibrium modeling for product design

The aim of this work is to use phase equilibrium modeling as an auxiliary tool for product design, especially for lipids whose desired final properties are directly related to solid fat content (SFC) and melting behaviour through Solid-liquid equilibrium (SLE) modeling. This has been implemented for triacylglycerols mixtures, the main components of vegetable oils, a renewable raw-material for a wide variety of products. Excess Gibbs energy models were used to model the solid phases. Optimization of Gibbs free energy using Generalized Reduced Gradient was performed aiming to compute the number of molecules in each phase at the whole range of melting. As a result, the computed phase diagram was compared with experimental data from literature as well as a DSC curve. The model was also used to simulate a four-component DSC curve as a predictive tool.