Molecular dynamics simulations as a predictive tool for the behavior of fats in high-pressure processes

In this contribution, molecular dynamics simulations are presented as a valuable tool to predict phase-transition diagrams of saturated as well as unsaturated fats. Choosing the Gibbs-Duhem integration with temperature step size as little as 3 K simulations were performed for the three main components of cocoa butter: l,3-distearoyl-2-oleoylglycerol (SOS), 1-palmitoyl-2-oleoyl-3- stearoylglycerol (POS) and l,3-dipalmitoyl-2-oleoylglycerol (POP). Such high-resolution results suggest a non-linear, constantly increasing slope towards higher pressures. The proposed method is easily transferable to fats of various chain lengths and double bonds. On modern desktop computers the presented results can be computed within the time scale of hours, making the technique feasible for standard use. It may thus be an important tool to expand the knowledge on the behaviour of the homologous series of saturated and unsaturated fats, of interest for high-pressure processing of food.