Search results for "Group contribution method"
showing 9 items of 9 documents
Densities, Viscosities, and Refractive Indices of the Binary Systems Methyl tert-Butyl Ether + 2-Methylpentane, + 3-Methylpentane, + 2,3-Dimethylpent…
2000
This paper reports experimental densities, viscosities, and refractive indices of the binary systems methyl tert-butyl ether (MTBE) + 2-methylpentane, + 3-methylpentane, + 2,3-dimethylpentane, and + 2,2,4-trimethylpentane over the entire range of composition, at 298.15 K and atmospheric pressure. Excess molar volumes and viscosity deviations were evaluated from the experimental data. These excess or derived properties were fitted to the Redlich−Kister equation to estimate the binary interaction parameters. The experimental values of viscosity have been compared to values predicted by means of the GC−UNIMOD model.
Vapor−Liquid Equilibria for the Binary Systems tert-Butyl Alcohol + Toluene, + Isooctane, and + Methylcyclohexane at 101.3 kPa
1998
Vapor-liquid equilibria were measured for binary systems of tert-butyl alcohol with toluene, isooctane, and methylcyclohexane at 101.3 kPa using a recirculating still. Experimental values of the vapor pressure of non-oxygenated pure components have been obtained. The accuracy of experimental measurements was ±0.01 K in temperature, ±0.01 kPa in pressure, and ±0.001 in mole fractions. The results are thermodynamically consistent according to the point-to-point consistency test. The data were correlated with five liquid-phase activity coefficients models (Margules, Van Laar, Wilson, NRTL, UNIQUAC).
A New Simple Static Method for the Determination of Solubilities of Condensed Compounds in Supercritical Fluids
2002
Abstract A simple static method based on gravimetric measurements has been adopted to measure the solubility of benzenecarboxylic acid, 2-hydroxy-benzenecarboxylic acid, 4-hydroxy-benzenecarboxylic acid and 1,8-dihydroxyanthraquinone along several isotherms in the temperature range 318–357 K and the pressure interval 7–23 MPa. Solubility data have been correlated with the Zieger–Eckert approach, using the Fedor atomic and group contribution method to estimate the solubility parameter and the molar volume of the solutes. A good agreement was obtained between data reported in the literature and those determined using the proposed method which allows one to measure solubility mole fraction as …
Isobaric vapor–liquid equilibria for the system 1-pentanol–1-propanol–water at 101.3 kPa
2001
Consistent vapor–liquid equilibrium data for the ternary system 1-pentanol–1-propanol–water is reported at 101.3 kPa at temperatures in the range of 362–393 K. The VLE data were satisfactorily correlated with UNIQUAC model. The authors wish to thank the Generalitat Valenciana (Spain) for the financial help of the Project GV-3174/95 and DGES for the financial aids of the Project PB96-0338.
Isobaric vapor–liquid equilibrium for binary mixtures of 1-hexene+n-hexane and cyclohexane+cyclohexene at 30, 60 and 101.3kPa
2009
Abstract Consistent vapor–liquid equilibria (VLE) data were determined for the binary systems 1-hexene + n-hexane and cyclohexane + cyclohexene at 30, 60 and 101.3 kPa, with the purpose of studying the influence of the pressure in the separation of these binary mixtures. The two systems show a small positive deviation from ideality and do not present an azeotrope. VLE data for the binary systems have been correlated by the Wilson, UNIQUAC and NRTL equations with good results and have been predicted by the UNIFAC group contribution method.
Vapor–liquid equilibrium of binary mixtures of trichloroethylene with 1-pentanol, 2-methyl-1-butanol and 3-methyl-1-butanol at 100 kPa
1999
Abstract Isobaric vapor–liquid equilibria (VLE) have been obtained for the systems trichloroethylene+1-pentanol, trichloroethylene+2-methyl-1-butanol and trichloroethylene+3-methyl-1-butanol at 100 kPa using a dynamic still. The experimental error in temperature is ±0.1 K, in pressure ±0.1 kPa, and in the liquid and vapor mole fraction ±0.001. The three systems satisfy the point-to-point thermodynamic consistency test. All the systems show positive deviations from ideality. The data have been correlated with the Margules, van Laar, Wilson, NRTL and UNIQUAC equations.
On the calculation of free energy of mixing for aqueous polymer solutions with group-contribution models
2010
Abstract Liquid–liquid phase separation processes are currently used as a route to prepare polymeric porous structures for various applications (membranes and scaffolds for tissue engineering). In membrane and foam fabrication technologies, binary and mainly ternary polymer solutions are used. Membrane morphology is strongly affected by phase equilibria of processing solution. In order to achieve a better control of membrane morphology and to explore a wide quantity of solvents, a predictive tool addressing experimentals would be strongly advisable. In this paper, group contribution models were chosen to test the applicability on a PLLA–dioxane–water ternary polymer solution, whose experime…
Vapor–liquid equilibria in dendrimer and hyperbranched polymer solutions: experimental data and modeling using UNIFAC-FV
2004
Abstract This work evaluates the potential of the group contribution method universal functional activity coefficients-free-volume (UNIFAC-FV) to predict vapor–liquid equilibria (VLE) in dendrimer-solvent and hyperbranched polymer-solvent systems. The VLE of hydroxyl-functional dendritic polymers (polyethers, polyesters, polyamidoamine), dissolved in polar solvents (ethanol and/or water) are studied both experimentally and theoretically. A new approach is suggested to account for the contribution of selected types of polymer structural units (i.e. linear, dendritic and terminal units) to the solvent residual activity. The results of calculations are in a good agreement with experiment. Furt…
Study of liquid–liquid equilibrium of the systems isobutyl acetate+acetic acid+water and isobutyl alcohol+acetic acid+water at different temperatures
2008
Abstract In this work, experimental liquid–liquid equilibria (LLE) data of the systems isobutyl acetate + acetic acid + water and isobutyl alcohol + acetic acid + water are presented. The liquid–liquid equilibria of both systems have been measured at 283.15 and 323.15 K. The NRTL and UNIQUAC models were applied to fit the data for both ternary systems. The interaction parameters obtained from both models successfully correlated the equilibrium compositions. The experimental tie lines were compared to the values predicted by the UNIFAC method. Moreover, the solvent capabilities of isobutyl acetate and isobutyl alcohol were compared.