congresos y reuniones científicas
Thermodynamic modeling of liquid-vapor and liquid-liquid equilibria in systems containing phenols, hydrocarbons and water
F. A. SANCHEZ; S. PEREDA; E. A.BRIGNOLE
Conferencia; IX Iberoamerican Conference on Phase Equilibria and Fluid Properties for Process Design (EQUIFASE 2012); 2012
The Group Contribution (GC) with Association Equation of State (GCA-EoS) [1-2] is the first EoS of the SAFT family that uses a GC approach of the Wertheim model[3-4]. It has been recently upgraded to deal with multiple associating and solvating groups simultaneously and a re-parameterizaion is being carried out. Accounting the association by a real GC approach was possible through the simplification of the radial distribution function to a value of one. This approach is successfully applied to determine the parameters for each associating group to represent a family of organic compounds independently of their alkyl chain. It greatly simplifies the extension of the model to multicomponent mixtures. Moreover, it reduces the number of equations to be solved in order to find each component non-associated fractions, which is a time demanding procedure. In this work, GCA-EoS extension to phenols with hydrocarbons and water is presented. Phenols are important in different industrial fields (textile, fine chemicals, pharmaceutical, petrochemicals, materials, etc.). Aromatic compounds are important in chemical synthesis and pharmaceutical processes due to their high reactivity. On the other hand, the second-generation biofuels encourage the processing of the lingo cellulosic fraction of biomass, which is formed by an extremely stable polymer of phenols. This GCA-EoS review is part of a broader project that is the development of a robust thermodynamic model to be integrated in biorefineries simulators. We look for a tool able to simultaneously predict vapour-liquid and liquid-liquid equilibria (VLE and LLE) required for new process exploration. References  M.S. Zabaloy, S.B. Bottini, E.A. Brignole, J. Chem. Eng. Data 38 (1993), 40-43.  H.P. Gros, S.B. Bottini, E.A. Brignole, Fluid Phase Equilibria 116 (1996), 537-544.  M.S. Wertheim, M.S., J.Stat. Phys. 35 (1984) 19-34.  M.S. Wertheim, J. Stat. Phys. 35 (1984) 35-47.