Vapour-liquid equilibrium (VLE) for the systems furan + n-hexane and furan + toluene. Measurements, data treatment and modeling using molecular models

Mqondisi Nala 1, 2 Eric Auger 3 Ibrahim Gedik 4 Nicolas Ferrando 4 Moussa Dicko 3 Patrice Paricaud 5 Fabien Volle 3 Jean-Philippe Passarello 3 Jean-Charles De Hemptinne 4 Pascal Tobaly 3 Paolo Stringari 2 Christophe Coquelet 2 Deresh Ramjugernath 1 Paramespri Naidoo 1 Rafael Lugo 4
1 Thermodynamics Research Unit
2 CTP - Centre Thermodynamique des Procédés
3 LSPM - Laboratoire des Sciences des Procédés et des Matériaux
4 IFPEN - IFP Energies nouvelles
5 GDP - Génie des Procédés
Abstract : In this paper, new experimental vapour-liquid equilibrium data of the furan + n-hexane and furan + toluene binary systems are reported. The data are determined using the ebulliometric technique. The measured data are used to assess the predictions obtained with molecular simulation, a group contribution polar PC-SAFT model and the COSMO-RS and COSMO-SAC approaches. For this purpose, new force field parameters (needed in MC-simulation) are determined for furans by fitting a limited amount of saturation data. In GC-PPC-SAFT, most of the parameters were adopted from previous studies with exception of the polar moments (dipoles are taken from experimental data). The mixtures phase diagrams are predicted (without binary parameters) at atmospheric pressure using these newly determined parameters as well as those of hexane and toluene determined in earlier studies.The predicted results are consistent with the new experimental data. Nevertheless, for the furan + n-hexane binary system, it appears that a binary interaction parameter is necessary to correctly correlate the data and to satisfactory describe the literature excess enthalpy data.
Keywords : Atmospheric pressure Binary mixtures Forecasting Hexane Molecular structure Monte Carlo methods Organic pollutants Phase diagrams Phase equilibria Systems (metallurgical) Toluene Vapors
Type de document :
Article dans une revue
Fluid Phase Equilibria, Elsevier, 2013, 337, pp.234-245. 〈10.1016/j.fluid.2012.08.005〉
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Soumis le : mercredi 6 novembre 2013 - 15:04:38
Dernière modification le : lundi 12 novembre 2018 - 11:04:44

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Mqondisi Nala, Eric Auger, Ibrahim Gedik, Nicolas Ferrando, Moussa Dicko, et al.. Vapour-liquid equilibrium (VLE) for the systems furan + n-hexane and furan + toluene. Measurements, data treatment and modeling using molecular models. Fluid Phase Equilibria, Elsevier, 2013, 337, pp.234-245. 〈10.1016/j.fluid.2012.08.005〉. 〈hal-00880590〉

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