Systems with ionic liquids: Measurement of VLE and γ∞ data and prediction of their thermodynamic behavior using original UNIFAC, mod. UNIFAC(Do) and COSMO-RS(Ol)

Kato, Ryo; Gmehling, Jürgen

doi:10.1016/j.jct.2005.04.010

Cited by 386 publications

(381 citation statements)

References 22 publications

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“…Gomes de Azevedo et al [28] {298 < (T/K) < 333}, Kato and Gmehling [29] {293 < (T/K) < 358}, Lopes et al [30] {298 < (T/K) < 333}, Tokuda et al [17] {288 < (T/K) < 323}, Kumelan et al [31] {290 < (T/K) < 307}, Tokuda et al [32] {288 < (T/K) < 313}, and Muhammad et al [33] …”

confidence: 99%

“…[27]; ○ , Gomes de Azevedo et al [28]; , Fitchett et al [26]; , Kato and Gmehling [29]; ×, Lopes et al [30]; , Tokuda et al [17]; ♦ , Kumelan et al [31]; , Tokuda et al [32], , Muhammad et al [33]. Values of ρ(eval) were calculated with eq.…”

Section: Density Of the Liquid At High Pressuresmentioning

confidence: 99%

“…The error bars represent approximately 0.07ؒγ ∞ . ♦ , Kato and Gmehling [29]; , Heintz et al [59]. (A typographical error in ref.…”

Section: Mixture Properties (Other Phase Equilibria)mentioning

confidence: 99%

“…♦ , Kato and Gmehling [29]; , Letcher et al [58]; , Heintz et al [59]. ♦ , Kato and Gmehling [29]; , Heintz et al [59]. Table A1.…”

Section: Mixture Properties (Other Phase Equilibria)mentioning

confidence: 99%

“…, Domanska and Marciniak [25]; ♦ , Kato and Gmehling [29]; , Letcher et al [58]; , Heintz et al [59]; ×, Heintz et al [60]; ○ , Dobryakov et al [62]. ♦ , Kato and Gmehling [29]; , Heintz et al [59]; ○ , Dobryakov et al [62]. Table A1.…”

Section: Mixture Properties (Other Phase Equilibria)mentioning

confidence: 99%

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Thermodynamic and thermophysical properties of the reference ionic liquid: 1-Hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]amide (including mixtures). Part 2. Critical evaluation and recommended property values (IUPAC Technical Report)

Chirico

Diky

Magee

et al. 2009

Pure and Applied Chemistry

112

102

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This article is a product of IUPAC Project 2002-005-1-100 (Thermodynamics of ionic liquids, ionic liquid mixtures, and the development of standardized systems). Experimental results of thermodynamic, transport, and phase equilibrium studies made on a reference sample of the ionic liquid 1-hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]amide are summarized, compared, and critically evaluated to provide recommended values with uncertainties for the properties measured. Properties measured included thermal properties (triple-point temperature, glass-transition temperature, enthalpy of fusion, heat capacities of condensed states), volumetric properties, speeds of sound, viscosities, electrolytic conductivities, relative permittivities, as well as properties for mixtures, such as gas solubilities (solubility pressures), solute activity coefficients at infinite dilution, and liquid-liquid equilibrium temperatures. Recommended values with uncertainties are provided for the properties studied experimentally. The effect of the presence of water on the property values is discussed.

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confidence: 99%

Section: Density Of the Liquid At High Pressuresmentioning

confidence: 99%

“…The error bars represent approximately 0.07ؒγ ∞ . ♦ , Kato and Gmehling [29]; , Heintz et al [59]. (A typographical error in ref.…”

Section: Mixture Properties (Other Phase Equilibria)mentioning

confidence: 99%

“…♦ , Kato and Gmehling [29]; , Letcher et al [58]; , Heintz et al [59]. ♦ , Kato and Gmehling [29]; , Heintz et al [59]. Table A1.…”

Section: Mixture Properties (Other Phase Equilibria)mentioning

confidence: 99%

Section: Mixture Properties (Other Phase Equilibria)mentioning

confidence: 99%

See 3 more Smart Citations

Thermodynamic and thermophysical properties of the reference ionic liquid: 1-Hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]amide (including mixtures). Part 2. Critical evaluation and recommended property values (IUPAC Technical Report)

Chirico

Diky

Magee

et al. 2009

Pure and Applied Chemistry

112

102

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Quantum Chemistry in Engineering Thermodynamics

Kontogeorgis

Folas

2009

Thermodynamic Models for Industrial Applications

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Quantum mechanics (QM) or quantum chemistry (QC) calculations have been extensively used in the past for the calculation of heats of formation and reaction, heat capacities, reaction pathways and transition states. 1 They are currently becoming increasingly popular for estimating phase equilibria and other properties. The starting point in QM, the Schr€ odinger equation, cannot be solved exactly for multielectron systems, and thus approximations are necessary. Deciding upon the method and level that the computations should be made is not a trivial task. Therefore, there are today a number of software packages available for QM calculations, e.g. Gaussian (www.gaussian.com), Schr€ odinger (www.schrodinger.com, distributing the software Jaguar), Turbomole (www.turbomole.com) and Gamess 2 . The packages include various calculation procedures, such as ab initio and density functional methods.The purpose of this chapter is not to review these computational methods, but rather to provide a short presentation and evaluation of certain QM methods which have already found use in engineering applications. For further information on the computational methods, the reader is referred to the references of this chapter, especially the reviews by Sandler and co-workers. 1,3,4 Before presenting the methods that we will highlight in this chapter, it is important to emphasize that QM calculations can be used in different semi-direct or indirect approaches in engineering thermodynamics:1. Calculation of the intermolecular potential from QM and then phase equilibrium calculations using molecular simulation. 2. QM calculations to determine parameters in existing thermodynamic models. 3. The continuum solvation (polarizable) models such as COSMO-RS.The first method will not be discussed in detail in this chapter. It is currently computationally very intensive and limited to rather simple molecules. It has been used to calculate the second virial coefficients and VLE of a few molecules and systems such as methyl fluoride, methanol, acetonitrile and methanol-hydrogen fluoride. The agreement is best for the simpler molecules but for hydrogen bonding compounds such as methanol and hydrogen fluoride, corrections are required. This may be due to the fact that for hydrogen bonding molecules,

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Separation Processes with Ionic Liquids

Meindersma

Haan

2012

Ionic Liquids Uncoiled

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Systems with ionic liquids: Measurement of VLE and γ∞ data and prediction of their thermodynamic behavior using original UNIFAC, mod. UNIFAC(Do) and COSMO-RS(Ol)

Cited by 386 publications

References 22 publications

Thermodynamic and thermophysical properties of the reference ionic liquid: 1-Hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]amide (including mixtures). Part 2. Critical evaluation and recommended property values (IUPAC Technical Report)

Thermodynamic and thermophysical properties of the reference ionic liquid: 1-Hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]amide (including mixtures). Part 2. Critical evaluation and recommended property values (IUPAC Technical Report)

Quantum Chemistry in Engineering Thermodynamics

Separation Processes with Ionic Liquids

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