Fluid Phase Equilibria, Vol.260, No.1, 98-104, 2007
Modeling of solid-liquid equilibria for systems with solid-complex phase formation
The Perturbed-Chain SAFF (PC-SAFT) equation of state (EOS) is applied to model the solid-liquid equilibria (SLE) of binary and ternary systems showing a solid-complex phase formation. Modeling results for mixtures composed of associating components, e.g. water, alcohols, phenol, bisphenol A (BPA), as well as acetamide are presented. The solid-complex phase formation is modeled as a chemical reaction between species in liquid phase and governed by an equilibrium constant. To calculate the crystallization line of the solid-complex,the stoichiometric composition of the solid-complex and the enthalpy of melting at a reference temperature are required. The phase diagrams for the systems under consideration with various types of SLE are successfully described using only one binary interaction parameter k(ij) for the PC-SAFF EOS. This approach even allows the simultaneous description of vapor-liquid, liquid-liquid as well as solid-liquid equilibria as shown for the phenol-water mixture. Moreover, it was successfully extended to describe the ternary BPA-phenol-water system. (c) 2007 Elsevier B.V. All rights reserved.