TY - JOUR
T1 - Soft-SAFT modeling of vapor-liquid equilibria of nitriles and their mixtures
AU - Belkadi, A.
AU - Hadj-Kali, M. K.
AU - Llovell, F.
AU - Gerbaud, V.
AU - Vega, L. F.
N1 - Funding Information:
A. Belkadi acknowledges the Ministère de l’Enseignement Supérieur et de la Recherche de France (MESR) for its grants. This research has been possible due to the financial support received from the Spanish Government (project CTQ2008-05375/PPQ), and from the Generalitat de Catalunya (2009SGR-666 and project ITT2005-6/10.05) and from the Région Midi Pyrénées, programme CTP 2005 Région No. 05018784.
PY - 2010/3/15
Y1 - 2010/3/15
N2 - 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.
AB - 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.
KW - Acetonitrile
KW - Carbon tetrachloride
KW - Crossover
KW - Isomers
KW - Nitriles
KW - Soft-SAFT
UR - http://www.scopus.com/inward/record.url?scp=74249086534&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2009.12.012
DO - 10.1016/j.fluid.2009.12.012
M3 - Article
AN - SCOPUS:74249086534
SN - 0378-3812
VL - 289
SP - 191
EP - 200
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
IS - 2
ER -