Industrial & Engineering Chemistry Research, Vol.41, No.19, 4848-4853, 2002
Free-volume activity coefficient models for dendrimer solutions
The ability of the Unifac FV and Entropic FV models to predict phase equilibria for dendrimer systems is investigated in this work. Different approaches are considered for the estimation of the density of the dendrimers, which is required as input parameter in the free-volume models. The density is not always available for such polymers. The predictions obtained by the two models are compared with recent vapor-liquid equilibrium experimental data for dendrimer systems. It is shown in this study that both methods represent satisfactorily the experimental data in many cases, whereas Unifac FV performs better for PAMAM dendrimers (where some of the interaction parameters are missing). However, Unifac-FV is the model that is most influenced by the dendrimer's density. Both models yield better results when experimental densities are employed (for AR dendrimers), but in those cases where such data are not available, predicted densities can be reliably obtained via the van Krevelen method (for C12 and A4 dendrimers).