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Fluid Phase Equilibria, Vol.333, 97-105, 2012
Vapour-liquid and vapour-liquid-liquid equilibrium modeling for binary, ternary, and quaternary systems of solvents
In the present work six different cases of vapour-liquid (VLE) and vapour-liquid-liquid equilibria (VLLE) selected from the literature, were modeled and verified. The objective of this work is to develop a general program for the VLE and VLLE prediction of the industrial solvents in multi-component fashion using a fast, reliable, and simple method. The ultimate goal is to develop a software package for the solvent screening in high-throughput crystallization of a chemical compound. The selection covers binary, ternary, and quaternary mixtures to verify and assess the accuracy of the suggested predictive thermodynamic models. In this work, the NRTL-SAC and UNIFAC models were employed to provide the phase behaviour prediction for the six cases studied. In binary systems under study, the UNIFAC model was better than NRTL-SAC in predicting light alcohol solutions with water and aromatic compounds. For systems of ethylene glycol, diethyl ether, and heavy alcohols the NRTL-SAC model gave better prediction than the UNIFAC. For the ternary system of ethanol-water-ethylene glycol, the NRTL-SAC was accurate, while the UNIFAC was not that precise. The NRTL-SAC could predict other ternary systems with good accuracy, while the UNIFAC gave less accurate results. In quaternary mixtures, the NRTL-SAC was slightly better, especially in prediction of bubble point temperatures. In order to develop a general VLE and VLLE software package for common solvents. the NRLT-SAC model is a good candidate, as the only database which has to be included in the routine is the four segment numbers, which are constant for each component and are available in the literature. In contrast, for the UNIFAC model the chemical structure and the corresponding parameters for each functional group need to be known. The computational complexity increases if the number of components in the mixture is increased. (C) 2012 Elsevier B.V. All rights reserved.
Keywords:Phase equilibria;Azeotrope;Mathematical modeling;Ternary and quaternary solvents;NRTL-SAC and UNIFAC models