Extension of polar GC-SAFT to systems containing some oxygenated compounds: Application to ethers, aldehydes and ketones |
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Authors: | D NguyenHuynhJ-P Passarello J-C de HemptinneP Tobaly |
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Institution: | a Laboratoire des Sciences des Procédés et des Matériaux LSPM (formerly LIMHP) - CNRS Université Paris 13, 99 avenue J. B. Clément, F-93430 Villetaneuse, France b IFP Energies Nouvelles, 1 & 4 avenue de Bois-Préau, 92852, Rueil-Malmaison Cedex, France |
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Abstract: | The GC-SAFT equation of state proposed by Tamouza et al. (2004) 51], extended to polar molecular fluids NguyenHuynh et al. (2008) 32], is here applied to model vapor-liquid phase equilibria of various binary mixtures containing at least one oxygenated compound belonging to ethers, ketones or aldehydes chemical families.These systems are modeled using a polar version of the three different versions of SAFT-EOS (original, VR-SAFT and PC-SAFT) in a predictive manner: binary interaction parameters kij and lij are all set to zero.In the case of alcohol + ether, +ketone, +aldehyde systems, a cross-association interaction between an oxygenated compound (non self-associating compound) and an alcohol is necessary to model/predict accurately the mixture VLE. The corresponding association parameters are assumed to be equal to the self-association parameters of pure 1-alkanols.The above-cited systems have been treated in a comprehensive manner. The general agreement between polar GC-SAFT and experimental data is good (within 4-5% deviation on pressure), similar to the one obtained on previously investigated systems using GC-SAFT. |
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Keywords: | GC-SAFT Polar chain VLE Ether Ketone Aldehyde Mixtures Cross-association Prediction |
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