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

Abstract

The aim of this work is use phase equilibrium modeling as an auxiliary tool for product design, especially for those whose desired final properties are directly related to solid fat content (SFC) and melting behaviour. Solid-liquid equilibrium (SLE) modeling 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 solid-phases while direct optimization of Gibbs free energy using Generalized Reduced Gradient was performed aiming to compute the number of molecules in each phases at the whole range of melting. As results, a 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.