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Phase Behavior of strongly associating systems

Belkadi, Abdelkrim and Hadj-Kali, Mohamed and Llovell, Felix and Gerbaud, Vincent and Vega, Lourdes F. Phase Behavior of strongly associating systems. (2008) In: ESAT 2008 European Symposium on Applied Thermodynamic, 29 May - 01 June 2008, Nice, France .

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Abstract

The modeling of associating fluids has been an active area of research for several decades. Attention has gradually shifted from the so called chemical theories, where molecular association is treated as a chemical reaction, to molecular models where association naturally arises from strong attractive intermolecular forces; among the last ones the Statistical Associating Fluid Theory (SAFT) and related approaches are becoming very popular. We will present calculations performed with the soft-SAFT EoS [F.J. Blas and L.F. Vega, Ind. Eng. Chem. Res. 37 (1998) 660-674.] to simulate the equilibrium thermodynamic properties of the acetic acid and the nitriles family (two classes of strongly associating compounds) as well as their mixtures[K. Jackowski and E. Wielogorska, Journal of Molecular Structure355 (1995) 287-290.]. Carboxylic acids form stable double hydrogen bridged dimers which in the gas phase exist in equilibrium with the monomers. Molecular association in liquid phase of the nitriles family is interesting as they are important organic solvents which are soluble in water without any limits. Pure-component molecular parameters are obtained by fitting the equation to available experimental data. The equation enables to search for physical trends, allowing the transferability of the parameters. The complex behavior of these mixtures is also investigated with the same approach.

Item Type:Conference or Workshop Item (Paper)
Additional Information:Published in Proceedings of the 23rd european symposium on applied thermodynamics ; INPL, 2008
Audience (conference):International conference proceedings
Uncontrolled Keywords:
Institution:Other partners > Consejo Superior de Investigaciones Científicas - CSIC (SPAIN)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
Other partners > Carburos Metalicos (SPAIN)
Laboratory name:
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Deposited By: Vincent GERBAUD

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