Modelling of phase equilibria for associating mixtures using an equation of state

Abstract

In the present work, the group contribution with association equation of state (GCA-EoS) is extended to represent phase equilibria in mixtures containing acids, esters, and ketones, with water, alcohols, and any number of inert components. Association effects are represented by a group-contribution approach. Self- and cross-association between the associating groups present in these mixtures are considered. The GCA-EoS model is compared to the group-contribution method MHV2, which does not take into account explicitly association effects. The results obtained with the GCA-EoS model are, in general, more accurate when compared to the ones achieved by the MHV2 equation with less number of parameters. Model predictions are presented for binary self- and cross-associating mixtures.