A methodology to parameterize SAFT-type equations of state for solid precursors of deep eutectic solvents: the example of cholinium chloride

Crespo, Emanuel A.; Silva, Liliana P.; Lloret, J.O.; Carvalho, Pedro J.; Vega, Lourdes F.; Llovell, Fèlix; Coutinho, João A. P.

doi:10.1039/c9cp02548k

Cited by 33 publications

(37 citation statements)

References 81 publications

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“…13,14 Surprisingly, the liquid-solid transformation-a key property for applications-of {ChCl + EG} mixtures, including ethaline, is not well defined. In particular, for ChCl mole fractions 0.15 t x ChCl t 0.7 reported melting-point data 3,15,16 scatter considerably (Fig. 1).…”

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confidence: 93%

Is ethaline a deep eutectic solvent?

Agieienko

Buchner

2022

Phys. Chem. Chem. Phys.

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confidence: 93%

Is ethaline a deep eutectic solvent?

Agieienko

Buchner

2022

Phys. Chem. Chem. Phys.

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“…[Ch]Cl+glycerol it was not possible to measure the melting temperatures due to crystallization problems and in these cases, only the glass transitions were observed and reported. 352.93 K, ΔH SS =17.19 kJ kJ•mol -1 ); 29 Literature: ×, Abbott et al 16 ; ×, Bagh et al 30 ; --, ideal solubility curve; , , experimental activity coefficients, ---γ = 1. Gray regions represent the concentration range for which the mixture is liquid at room temperature (T = 298.15 K).…”

Section: Solid-liquid Phase Diagramsmentioning

confidence: 99%

Eutectic Mixtures Based on Polyalcohols as Sustainable Solvents: Screening and Characterization

Silva

Martins

Conceição

et al. 2020

ACS Sustainable Chem. Eng.

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Despite some promising potential applications of eutectic systems containing choline chloride and a polyalcohol, a detailed investigation of the thermodynamic behavior of these systems is still missing. In this work, the solid-liquid equilibria phase diagrams of binary systems containing choline chloride, and one from six different polyalcohols (ethylene glycol, 1,3-propanediol, glycerol, meso-erythritol, xylitol and sorbitol), were measured in the full composition. Excepting the mixtures with glycerol or ethylene glycol a quasi-ideal behavior in the [Ch]Cl solubility curve is observed. In the polyalcohol solubility curve, the mixtures present small negative deviations from ideality, excepting[Ch]Cl+ethylene glycol, which is slightly positive. The solid−liquid phase diagrams show a large liquidus composition window, and not a fixed stoichiometry for the eutectic points, where the mixtures can be used as solvents close, or below, room temperature. Aiming at their application, viscosities and densities were measured at the eutectic point in the temperature range from 278.15 to 373.15 K. All systems present densities and viscosities higher than water, which are directly related to the strong interactions between the components. Solvatochromic parameters were measured to characterize the solvents and they show how to achieve solvent tunability by varying the polyalcohol mole fraction.

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“…4.1 Soft-SAFT parameter fitting and pure IL thermophysical data: Providing that ILs have a very low vapor pressure, the adjustable parameters of soft-SAFT EoS were fitted to single-phase liquid density data in a wide range of temperatures and pressures (i.e., T = 303 K -333 K, and P = 0.2 MPa -65 MPa). This is the common approach followed in previous contributions when dealing with ILs [13][14][15][16][17][18][19][20]46,[67][68][69]. Measured densities (𝜌) for the fitting of the ILs with [Cl]and…”

Section: Resultsmentioning

confidence: 99%

“…Specifically, in the last years, the soft-SAFT EoS was used to study gas absorption in a wide variety of anions (e.g., [BF4] -, [NTf2] -, [DCA] -, [SCN] -, [Ac] -, [MeSO4] -) combined with imidazolium [13][14][15] and pyridinium [16,17] cations. Finally, CO2 and SO2 absorption have also been recently studied with tetraalkylammonium and choline chloride salts in deep eutectic solvents with CO2 and SO2 [18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Combining soft-SAFT and COSMO-RS modeling tools to assess the CO2–SO2 separation using phosphonium-based ionic liquids

Alonso

Gamallo

Sayós

et al. 2020

Journal of Molecular Liquids

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The development of efficient CO2 separation techniques from post-combustion flue gases is a key area of research to green-house gas control. However, CO2 capture is typically affected by the presence of other acid impurities, such as traces of SO2. In that sense, this work assesses CO2 separation from a CO2/SO2 mixture with a set of phosphonium-based ILs. Two different modeling tools, soft-SAFT and COSMO-RS, have been used cooperatively to study the CO2 gas separation on ILs. From one side, the soft-SAFT equation of state, which has been employed for the first time in this family of ILs, has been used to effectively reproduce the absorption properties of these promising CO2 absorbents in a wide range of pressures/temperatures. Additionally, COSMO-RS, employed to evaluate the charge distribution so as to develop representative models for soft-SAFT, has been capable of reproducing the low-pressure absorption region in a purely predictive way. In both cases, the enthalpy and entropy of dissolution and the selectivity of the mixtures are predicted. Also, several ternary diagrams have been built to analyze different acid gas compositions.

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A methodology to parameterize SAFT-type equations of state for solid precursors of deep eutectic solvents: the example of cholinium chloride

Abstract: Novel methodology for the development of coarse-grained models applicable to DES – a more realistic association scheme and model parameters regression from experimental data.

Cited by 33 publications

References 81 publications

Is ethaline a deep eutectic solvent?

Is ethaline a deep eutectic solvent?

Eutectic Mixtures Based on Polyalcohols as Sustainable Solvents: Screening and Characterization

Combining soft-SAFT and COSMO-RS modeling tools to assess the CO2–SO2 separation using phosphonium-based ionic liquids

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