title: Phase equilibrium of liquid mixtures: experimental and modeled data using statistical associating fluid theory for potential of variable range approach.
abstract: A study of the phase equilibrium (experimental and modeled) of mixtures formed by a cyclic ether and haloalkanes has been derived. Experimental data for the isothermal vapor liquid equilibrium of mixtures formed by tetrahydrofuran and tetrahydropyran and isomeric chlorobutanes at temperatures of 298.15, 313.15, and 328.15 K are presented. Experimental results have been discussed in terms of both molecular characteristics of pure compounds and potential intermolecular interaction between them using thermodynamic information of the mixtures obtained earlier. The statistical associating fluid theory for potential of variable range (SAFT-VR) approach together with standard combining rules without adjustable parameters has been used to model the phase equilibrium. Good agreement between experiment and the prediction is found with such a model. Mean absolute deviations for pressures are of the order of 1 kPa, while less than 0.013 mole fraction for vapor phase compositions. In order to improve the results obtained, a new modeling has been carried out by introducing a unique transferable parameter k(ij), which modifies the strength of the dispersion interaction between unlike components in the mixtures, and is valid for all the studied mixtures being not temperature or pressure dependent. This parameter together with the SAFT-VR approach provides a description of the vapor-liquid equilibrium of the mixtures that is in excellent agreement with the experimental data for most cases. The absolute deviations are of the order of 0.005 mole fraction for vapor phase compositions and less than 0.3 kPa for pressure, excepting for mixtures containing 2-chloro-2-methylpropane which deviations for pressure are larger. Results obtained in this work in the modeling of the phase equilibrium with the SAFT-VR equation of state have been compared to the ones obtained in a previous study when the approach was used to model similar mixtures with clear differences in the thermodynamic behavior. We show how the SAFT-VR approach is capable of differentiating the molecular features of a relatively wide set of different mixtures.
authors.affiliation: Departamento de Química Orgánica y Química Física, Universidad de Zaragoza, Pedro Cerbuna 12, 50009 Zaragoza, Spain.
authors.forename: Beatriz
authors.initials: B
authors.lastname: Giner
authors.forename: Isabel
authors.initials: I
authors.lastname: Bandrés
authors.forename: M Carmen
authors.initials: MC
authors.lastname: López
authors.forename: Carlos
authors.initials: C
authors.lastname: Lafuente
authors.forename: Amparo
authors.initials: A
authors.lastname: Galindo