GCA-EoS extension to phenols with hydrocarbons and water

FRANCISCO A. SÁNCHEZ; SELVA PEREDA; ESTEBAN A. BRIGNOLE

Puerto Varas

Congreso; IX Iberoamerican Conference on Phase Equilibria and Fluid Properties for Process Design; 2012

Grupo de Termodinámica, Universidad de Concepción

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 aromatic hydrocarbons and phenols with water and alcohols is presented. These compounds 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. However, these compounds and their derivatives are used not only as raw material for chemical synthesis but also as solvents. On the other hand, BTEX (benzene, toluene, ethyl-benzene, xylenes) are main products of the petrochemical industry and are an important fraction of the naphtha. Finally, the growing interest in biofuels and biorefineries design call for the development of thermodynamic tools able to predict phase equilibria in multicomponent-associating mixtures containing not only aromatic hydrocarbons but also phenols. The second generation biofuels encourage the processing of the lingo cellulosic fraction of biomass, which is formed by an extremely stable polymer of phenols.The initial goal of this work was to develop a model able to predict phase behaviour of fuel/biofuel blends. However, this 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[1] M.S. Zabaloy, G.D.B. Mabe, S.B. Bottini,E.A. Brignole, J. Chem. Eng. Data, 38 (1993) 40-43.[2] H.P. Gros, S. Bottini,E.A. Brignole, Fluid Phase Equilib., 116 (1996) 537-544.[3] M.S. Wertheim, J. Stat. Phys., 35 (1984) 19-34.[4] M.S. Wertheim, J. Stat. Phys., 35 (1984) 35-47.