455103 Phase Equilibria Prediction for Systems Containing Lipids
In this work, our available extended CAPEC Lipids Database and CAPEC Lipids Mixtures Database is used for revising the Original UNIFAC model group contribution parameters for lipids by proposing new values, aimed to offer a better prediction of phase equilibria calculation (vapour-liquid equilibrium VLE, solid-liquid equilibrium, SLE). The regression of the new parameters is done using carefully selected VLE data sets, screened out for possible erroneous data. VLE data selection is performed based on the quality factor given by the different consistency tests available in ThermoData Engine (TDE) from NIST. More than 60 VLE data sets consisting of over 600 data points, available in CAPEC LIPIDS Mixture Database, are used for the regression of the 54 binary interaction parameters corresponding to 10 groups for Original UNIFAC model. Note that only 10 groups are needed to represent all the lipids data sets. However, to allow a better performance of the model for this type of systems, two new groups were introduced: one group is describing the behaviour of hydroxyl within mono and diglycerides (OHacyl) and another one is describing the glycerol molecule (GLY). The parameters are tested and evaluated on VLE and SLE data and by using a cross validation method. Compared to original UNIFAC, the performance of the new parameters for the lipids systems present a substantial improvement in phase equilibria predictions.
Keywords: Lipids, phase equilibria, original UNIFAC
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