TY - CHAP
T1 - Modeling the phase equilibria of nitriles by the soft-SAFT Equation of State
AU - Belkadi, Abdelkrim
AU - Hadj-Kali, Mohamed K.
AU - Gerbaud, Vincent
AU - Joulia, Xavier
AU - Llovell, Fèlix
AU - Vega, Lourdes F.
N1 - Funding Information:
The authors acknowledges the Ministère de l’Enseignement Supérieur et de la Recherche de France (MESR) for its grants and the CTP 2005 project (Convention Région N° 05018784). This work has been partially financed by the Spanish Government (project CTQ2005-00296/PPQ) and the Catalan government (projects SGR2005-00288 and ITT2005-6/10.05)
PY - 2008
Y1 - 2008
N2 - Nitriles are strong polar compounds, and some of them, like acetonitrile (CH3CN) and propionitrile (C2H5CN), play an important role as organic solvents in several industrial processes. There are challenging systems to investigate from the modeling point of view, given the highly non-ideal intermolecular interactions they present. This work deals with results concerning calculations of the vapor - liquid equilibrium (VLE) for nitriles using a modified version of the SAFT Equation of State (EoS): the soft-SAFT EoS, chosen because of its accuracy in modeling associating fluids. In this work, both polar and associating interactions are taken into account in a single association term in the equation. Molecular parameters for acetonitrile, propionitrile and n-butyronitrile (C3H7CN) were 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, soft-SAFT results are in excellent agreement with experimental data, proving the robustness of the approach.
AB - Nitriles are strong polar compounds, and some of them, like acetonitrile (CH3CN) and propionitrile (C2H5CN), play an important role as organic solvents in several industrial processes. There are challenging systems to investigate from the modeling point of view, given the highly non-ideal intermolecular interactions they present. This work deals with results concerning calculations of the vapor - liquid equilibrium (VLE) for nitriles using a modified version of the SAFT Equation of State (EoS): the soft-SAFT EoS, chosen because of its accuracy in modeling associating fluids. In this work, both polar and associating interactions are taken into account in a single association term in the equation. Molecular parameters for acetonitrile, propionitrile and n-butyronitrile (C3H7CN) were 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, soft-SAFT results are in excellent agreement with experimental data, proving the robustness of the approach.
KW - Nitriles
KW - soft-SAFT
KW - vapo - liquid equilibrium
UR - http://www.scopus.com/inward/record.url?scp=53049109777&partnerID=8YFLogxK
U2 - 10.1016/S1570-7946(08)80129-0
DO - 10.1016/S1570-7946(08)80129-0
M3 - Chapter
AN - SCOPUS:53049109777
SN - 9780444532275
T3 - Computer Aided Chemical Engineering
SP - 739
EP - 744
BT - 18th European Symposium on Computer Aided Process Engineering
A2 - Braunschweig, Bertrand
A2 - Joulia, Xavier
ER -