Modeling the density of ionic liquids with ePC-SAFT

Ji, Xiaoyan; Held, Christoph

doi:10.1016/j.fluid.2015.11.014

Cited by 42 publications

(63 citation statements)

References 174 publications

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“…C n mim] + with the anions of [Cl] À , [Br] À , [MeSO 4 ] À and [EtSO 4 ] À and n is from 2 to 8. The heterosegmented SAFT,279,284,285 in which the IL was completely dissociated into cations and anions, was extended to describe the properties of aqueous ILs by using temperature-dependent segment energy of the cation head. The studied ILs are[C n mim][Cl] and [C n mim][Br].…”

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The peculiar effect of water on ionic liquids and deep eutectic solvents

et al. 2018

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The peculiar effect of water on ionic liquids and deep eutectic solvents

et al. 2018

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“…Within this work, the LLE of different LLTPS containing salts was modeled using singleion parameters of the alkali-halide salts fitted exclusively to aqueous solutions as published in 'ePC-SAFT revised' from 2014, [67] whereas single-ion parameters of the ionic liquid were fitted to pure-component density data in previous works. [69,70] Water and the organic solvents were modeled as associating fluids with a "2B association scheme". According to this association scheme, the components are assigned two association sites, which model anisotropic short-range interactions (such as hydrogen bonding).…”

Section: Resultsmentioning

confidence: 99%

“…Model parameters used in this work . Within this work, the LLE of different LLTPS containing salts was modeled using single‐ion parameters of the alkali‐halide salts fitted exclusively to aqueous solutions as published in ‘ePC‐SAFT revised’ from 2014, [67] whereas single‐ion parameters of the ionic liquid were fitted to pure‐component density data in previous works [69,70] . Water and the organic solvents were modeled as associating fluids with a “2B association scheme”.…”

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confidence: 99%

Prediction of salting‐out in liquid‐liquid two‐phase systems with ePC‐SAFT: Effect of the Born term and of a concentration‐dependent dielectric constant

Ascani

Held

2021

Zeitschrift anorg allge chemie

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We dedicate this to honor the 60 th birthday of Prof. Christoph Janiak for outstanding networking activities and great research.Knowledge on phase equilibria is of crucial importance in designing industrial processes. However, modeling phase equilibria in liquid-liquid two-phase systems (LLTPS) containing electrolytes is still a challenge for electrolyte thermodynamic models and modeling still requires a lot of experimental input data. Further, modeling electrolyte solutions requires accounting for different physical effects in the electrolyte theory, especially the change of the dielectric properties of the medium at different compositions and the related change of solvation free energy of the dissolved ions. In a previous work, the Born term was altered by combining it with a concentration-dependent dielectric constant within the framework of electrolyte Perturbed-Chain Statistical Associating Fluid Theory (ePC-SAFT), and hence called 'ePC-SAFT advanced'. In the present work, ePC-SAFT advanced was validated against liquid-liquid equilibria (LLE) of LLTPS water + organic solvents + alkali halides as well as aqueous two-phase systems containing the phase formers poly (propylene glycol) and an ionic liquid. All the ePC-SAFT parameters were used as published in the literature, and each binary interaction parameter between ion-solvent was set to zero. ePC-SAFT advanced allowed quantitatively predicting the salt effect on LLTPS without adjusting binary interaction parameters, while classical ePC-SAFT or meaningless mixing rules for the dielectric constant term failed in predicting the phase behavior of the LLTPS.

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“…The classical density functional theory (DFT) is considered as an efficient theoretical method for studying the confined properties ( Tripathi and Chapman, 2005 ; Qiao et al, 2018 ; Shen et al, 2013 ; Xu et al, 2008 ; Sauer and Gross, 2017 ; Camacho Vergara et al, 2019 ). In addition, in our previous work ( Ji et al, 2012 ; Ji et al, 2014 ; Shen et al, 2015 ; Ji and Held, 2016 ; Sun et al, 2019 ), electrolyte-perturbed-chain statistical associating fluid theory (ePC-SAFT) ( Cameretti et al, 2005 ) has been developed to represent the thermodynamic properties of IL systems. Moreover, the developed ePC-SAFT has been combined with DFT (ePC-SAFT-DFT) to describe the properties of IL and CO 2 /IL confined in nanopores with acceptable results ( Shen et al, 2018 ).…”

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Accelerate the Electrolyte Perturbed-Chain Statistical Associating Fluid Theory–Density Functional Theory Calculation With the Chebyshev Pseudo-Spectral Collocation Method. Part II. Spherical Geometry and Anderson Mixing

et al. 2022

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To improve the efficiency of electrolyte perturbed-chain statistical associating fluid theory–density functional theory (ePC-SAFT-DFT) calculation of the confined system, in this work, first, the Chebyshev pseudo-spectral collocation method was extended to the spherical pores. Second, it was combined with the Anderson mixing algorithm to accelerate the iterative process. The results show that the Anderson mixing algorithm can reduce the computation time significantly. Finally, based on the accelerated ePC-SAFT-DFT program, a systematic study of the effects of the temperature, pressure, pore size, and pore shape on the CO2 solubilities in the ionic liquids (ILs) confined inside the silica nanopores was conducted. Based on the simulation results, to obtain high CO2 solubilities in the ILs confined in silica, a better option is to use the silica material with a narrow spherical pore, and the IL-anion should be selected specifically considering that it has a more significant impact on the absorption enhancement effect.

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Modeling the density of ionic liquids with ePC-SAFT

Cited by 42 publications

References 174 publications

The peculiar effect of water on ionic liquids and deep eutectic solvents

The peculiar effect of water on ionic liquids and deep eutectic solvents

Prediction of salting‐out in liquid‐liquid two‐phase systems with ePC‐SAFT: Effect of the Born term and of a concentration‐dependent dielectric constant

Accelerate the Electrolyte Perturbed-Chain Statistical Associating Fluid Theory–Density Functional Theory Calculation With the Chebyshev Pseudo-Spectral Collocation Method. Part II. Spherical Geometry and Anderson Mixing

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