Modeling of solid-liquid equilibrium using a modified group contribution based NRTL model

Solid-liquid phase equilibria data for various systems were predicted using the modified group contribution NRTL equation (GC-NRTL). A priori a previous NRTL group interaction parameters matrix was completed by introducing new groups involved in oxygenated (HCO), nitroginated (HCN, HCNO) and chlorinated (HC-Cl) systems, by minimizing a well defined objective function defined in terms of the sum of the squared differences between the calculated solubility values and the corresponding experimental ones reported in the literature. A sequential approach was adopted consisting of using the already determined group interaction parameters in the determination of those between new involved groups. Solid-liquid phase equilibria for systems not involved in the interaction parameters calculation were predicted by means of the modified GC-NRTL model, including the determination of the eutectic points. A quite good agreement was obtained between the predicted results and the corresponding reported experimental values. (C) 2019 Elsevier B.V. All rights reserved.