Experimental Data of Fluid Phase Equilibria- Correlation and Prediction Models: A Review

Published on May 10, 2019
· DOI :10.3390/PR7050277
Urszula Domańska73
Estimated H-index: 73
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Abstract
The examples of phase equilibria in binary systems, solid/liquid (SLE), liquid/liquid (LLE), vapor/liquid (VLE), as well as liquid/liquid equilibria in ternary systems mainly containing ionic liquids (ILs), or the infragrance materials, or pharmaceuticals with molecular organic solvents, such as an alcohol, or water, or hydrocarbons, are presented. The most popular correlation methods of the experimental phase equilibrium data are presented, related to the excess Gibbs free energy models such as Wilson, universal-quasichemical, UNIQUAC and non-random two-liquid model, NRTL as well as several popular theories for the modeling of the phase equilibria and excess molar enthalpy, HE in binary or ternary mixtures are presented: the group contribution method (Mod. UNIFAC) and modified UNIFAC model for pharmaceuticals and lattice theory based on non-random hydrogen bonding (NRHB). The SLE, LLE, or VLE and HE of these systems may be described by the Perturbed-Chain Polar Statistical Associating Fluid Theory (PC-SAFT), or a Conductor-like Screening Model for Real Solvents (COSMO-RS). The examples of the application of ILs as extractants for the separation of aromatic hydrocarbons from alkanes, sulfur compounds from alkanes, alkenes from alkanes, ethylbenzene from styrene, butan-1-ol from water phase, or 2-phenylethanol (PEA) from water are discussed on the basis of previously published data. The first information about the selectivity of extrahent for separation can be obtained from the measurements of the limiting activity coefficient measurements by the gas–liquid chromatography technique. This review outlines the main research work carried out over the last few years on direct measurements of phase equilibria, or HE and limiting activity coefficients, the possibility of thermodynamic modeling with emphasis on recent research achievements and potential for future research.
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The TEAM force-field database is extended to cover room-temperature ionic liquids (IL). The training set for parametrization includes 11 cations in five classes, imidazolium, pyridinium, pyrrolidinium, piperidinium, and tetraalkylammonium, and 12 anions, chloride, perchlorate, nitrate, tetrafluoroborate, hexafluorophosphate, thiocyanate, dicyanamide, tricyanomethanide, tetracyanoborate, bis(trifluoromethylsulfonyl)imide, triflate, and trifluoroacetate. The force field is compatible with other fo...
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#1Urszula DomańskaH-Index: 73
#2Michał Wlazło (Warsaw University of Technology)H-Index: 21
Last. Anna WiśniewskaH-Index: 8
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Abstract In this work ionic liquids (ILs) as a novel popular solvents are proposed for removing butan-1-ol from the aqueous phase. Ternary liquid-liquid phase equilibrium data are presented for mixtures of {ionic liquid, IL (1) + butan-1-ol (2) + water (3)} at T = 328.15 K and pressure 101.3 kPa. The new synthesized by us ammonium-based ILs with long alkane chains, such as dimethyldodecylphenoxyethylammonium bis{(trifluoromethyl)sulfonyl}imide, [N1,1,12,2OPh][NTf2], dimethyldodecylphenoxyethylam...
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#1Urszula Domańska (UKZN: University of KwaZulu-Natal)H-Index: 73
#2Monika Karpińska (Warsaw University of Technology)H-Index: 20
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Abstract The activity coefficients at infinite dilution ( γ 13 ∞ ) for 64 solutes including water in two new ammonium-based ionic liquids (ILs), the dimethyldodecylphenoxyethylammonium bis{(trifluoromethyl)sulfonyl}imide, [N1,1,12,2OPh][NTf2] and dimethyldodecylphenoxyethylammonium dicyanamide, [N1,1,12,2OPh][DCA] were determined by gas-liquid chromatography at six temperatures in range of (318.15–368.15) K and (328.15–378.15) K for [N1,1,12,2OPh][NTf2] and [N1,1,12,2OPh][DCA], respectively. The...
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#1Kamil Paduszyński (Warsaw University of Technology)H-Index: 25
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#1Urszula Domańska (UKZN: University of KwaZulu-Natal)H-Index: 73
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Abstract The effect of interactions between 64 organic solvents and water on the interfacial and bulk properties at infinite dilution of two ionic liquids (ILs) namely N-triethyl-N-octylammonium bis(fluorosulfonyl)imide, [N2,2,2,8][FSI] and 1-butyl-3-methylpyrrolidynium bis(fluorosulfonyl)imide, [BMPyr][FSI] were determined via measurement of activity coefficients γ 13 ∞ at infinite dilution using the gas-liquid chromatography technique. Measurements were undertaken at six temperatures, in 10 K ...
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#1Marcin Durski (UKZN: University of KwaZulu-Natal)H-Index: 3
#2P. Naidoo (UKZN: University of KwaZulu-Natal)H-Index: 6
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Abstract The activity coefficients at infinite dilution, γ 13 ∞ , for 46 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, thiophene, ethers, ketones, esters, aldehyde, acetonitrile, pyridine and 1-nitropropane in the ionic liquid (IL) 1-butyl-1-methylpyrrolidynium dicyanamide, [BMPYR][DCA] were determined by gas-liquid chromatography at five temperatures in range of (313.15–373.15) K at pressure, p = 101 kPa. The thermodynamic functions at infinite dil...
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Ionic liquids (ILs) are important new solvents proposed for applications in different separation processes. Herein, an idea of possible use of high pressure in a general strategy of production of 2-phenylethanol (PEA) is discussed. In this work, we present the influence of pressure on the density in binary systems of {1-hexyl-1-methylpyrrolidynium bis{(trifluoromethyl)sulfonyl}imide, [HMPYR][NTf2], or 1-dodecyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide, [DoMIM][NTf2] + PEA} in a wi...
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