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Soft-SAFT modeling of vapour liquid equilibria of nitriles and their mixtures

Belkadi, Abdelkrim and Hadj-Kali, Mohamed and Llovell, Felix and Gerbaud, Vincent and Vega, Lourdes F. Soft-SAFT modeling of vapour liquid equilibria of nitriles and their mixtures. (2010) Fluid Phase Equilibria, 289 (2). 191-200. ISSN 0378-3812

(Document in English)

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Official URL: http://dx.doi.org/10.1016/j.fluid.2009.12.012


Nitriles are strong polar compounds showing a highly non-ideal behavior, which makes them challenging systems from a modeling point of view; in spite of this, accurate predictions for the vapor-liquid equilibria of these systems are needed, as some of them, like acetonitrile (CH3CN) and propionitrile (C2H5CN), play an important role as organic solvents in several industrial processes. This work deals with the calculation of the vapor - liquid equilibria (VLE) of nitriles and their mixtures by using the crossover soft-SAFT Equation of State (EoS). Both polar and associating interactions are taken into account in a single association term in the crossover soft-SAFT equation, while the crossover term allows for accurate calculations both far from and close to the critical point. Molecular parameters for acetonitrile, propionitrile and n-butyronitrile (C3H7CN) are regressed from experimental data. Their transferability is tested by the calculation of the VLE of heavier linear nitriles, namely, valeronitrile (C4H9CN) and hexanonitrile (C5H11CN), not included in the fitting procedure. Crossover soft-SAFT results are in excellent agreement with experimental data for the whole range of thermodynamic conditions investigated, proving the robustness of the approach. Parameters transferability has also been used to describe the isomers n-butyronitrile and i-butyronitrile. Finally, the nitriles soft-SAFT model is further tested in VLE calculation of mixtures with benzene, carbon tetrachloride and carbon dioxide, which proved to be satisfactory as well.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Fluid Phase Equilibria website : http://www.sciencedirect.com/science/journal/03783812
HAL Id:hal-03557729
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Universitat Autònoma de Barcelona - UAB (SPAIN)
Laboratory name:
Deposited On:04 Jun 2010 12:48

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