Liquid–Liquid Equilibrium Data for Novel Aqueous Two-Phase Systems Composed of Betaine-Xylitol Deep Eutectic Solvent + Alcohol (1-Propanol/2-Propanol/<i>tert</i>-Butanol) + Water

Yin, Kangling; Chen, Li; Liu, Feng; Fan, Taotao; Wu, Yuehang; Li, Shuai; Yan, Zongcheng

doi:10.1021/acs.jced.2c00167

Cited by 9 publications

(3 citation statements)

References 38 publications

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“…The experimental data for the ternary and quaternary heptane + thiophene + solvent systems were correlated using the NRTL and UNIQUAC thermodynamic models. − …”

Section: Methodsmentioning

confidence: 99%

Liquid–Liquid Equilibrium Data and Mechanism for Separating Thiophene from Heptane Using Mixed Solvents

Yang,

Xu,

Xie

et al. 2024

J. Chem. Eng. Data

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Solvent extraction is a promising method for removing organic sulfides from fuel oils in refineries. However, selecting an appropriate extractant requires a fundamental understanding of liquid–liquid equilibria. In this study, we collected liquid–liquid equilibrium (LLE) data for ternary heptane + thiophene + solvent systems at 298.2 K and 101.3 kPa. The extraction capabilities of the selected solvents (ethylene glycol (EG), N-formylmorpholine, 1,3-propanediol, 1,4-butanediol, 1,2-propanediol, N-methyl-2-pyrrolidone (NMP), N,N-dimethylacetamide, and benzyl alcohol) for separating heptane and thiophene were assessed based on the distribution constant (D) and separation factor (S). NMP exhibited the highest D value, whereas EG exhibited the lowest. In contrast, the EG had the highest S value. Therefore, to balance D and S simultaneously, mixtures of EG and NMP at different molar ratios were used as extractants. Molecular-level investigation into the separation mechanism was conducted via molecular dynamics simulations and density functional theory calculations. The enhanced S value of EG was attributed to a significant difference in its interaction energies with thiophene and heptane, whereas the enhanced D value of NMP resulted from a more negative solvation-free energy upon binding thiophene. Finally, a comparison of the thermodynamic models showed that the nonrandom two-liquid (NRTL) model and the universal quasichemical (UNIQUAC) model were equally suitable for correlating the experimental data for the ternary and quaternary heptane + thiophene + solvent systems; the root-mean-square deviation (RMSD) values for the NRTL model were all <1%, whereas the maximum RMSD value for the UNIQUAC model was 1.57%. The obtained liquid–liquid equilibrium data and mechanistic insights can aid in improving extractive desulfurization using conventional organic solvents toward the efficient, low-cost, and simple production of clean fuel oils with ultralow sulfur contents.

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“…The experimental data for the ternary and quaternary heptane + thiophene + solvent systems were correlated using the NRTL and UNIQUAC thermodynamic models. − …”

Section: Methodsmentioning

confidence: 99%

Liquid–Liquid Equilibrium Data and Mechanism for Separating Thiophene from Heptane Using Mixed Solvents

Yang,

Xu,

Xie

et al. 2024

J. Chem. Eng. Data

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“…Nevertheless, since DESs are mixtures of two components, quaternary liquid–liquid equilibrium (LLE) data are required for the liquid–liquid extraction process design. ,− Experimental investigation of LLE in multicomponent systems is demanding and time-intensive. To overcome this issue, the LLE measurements in DES-containing systems have been commonly done using DES with a fixed molar ratio between the constituents.…”

Section: Introductionmentioning

confidence: 99%

Assessment of COSMO-RS for Predicting Liquid–Liquid Equilibrium in Systems Containing Deep Eutectic Solvents

Wang,

Peng,

Alhadid

et al. 2024

Ind. Eng. Chem. Res.

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“…In this paper, to investigate the interaction of phase-forming components in sugar-based NADES ABS, the EEV model was extended to this system. To ensure the HBA:HBD molar ratio maintained in system, the three kinds of NADES (Chcl-Suc, Chcl-Glu, Chcl-Fru) used in previous work and isopropyl alcohol (IPA) and tert -butyl alcohol (TBA) with similar properties to NPA were chosen to form a novel NADES ABS. In addition, phase densities of systems play an important role in the derivation of the EEV formulation .…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Phase Formation Mechanism of the Sugar-Based Natural Deep Eutectic Solvent + Water-Soluble Alcohol + Water Aqueous Biphasic System Based on the Excluded Volume Theory

et al. 2022

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To investigate the phase formation mechanism of sugar-based natural deep eutectic solvent (DES) aqueous biphasic systems, an excluded volume theory (EEV) model was extended to the sugar-based (sucrose, glucose, fructose)-choline chloride DES + tert-butyl alcohol and isopropyl alcohol + water systems. In this paper, phase density measurement of sugar-based natural deep eutectic solvents (NADESs) + water-soluble alcohols + water systems revealed that the densities of NADES-rich and alcohol-rich phase presented significant differences. On the basis of these results, a modified EEV model was correlated with the density and phase equilibrium data of each system. Subsequently, the parameters of the excluded volume obtained were used to quantify the interaction force between the NADES and alcohol, and the relationship between parameters and functional groups of phase components was used to explore the mechanism of phase formation and predict the possible liquid structure of the DES-rich phase. The analysis of the V a – DES – w * and f a – DES – w values showed that the interaction between the components of each system was influenced by the functional groups of hydrogen bond donors (HBDs) and alcohols, and it was beneficial to reduce the compatibility of the system and the space unfilled of tight packing of molecules by increasing the number of hydroxyl groups of HBDs and alkyl groups of alcohol, leading to improvement of the phase formation ability. From the analysis of the parameters given by the EEV model, the adjustment of the number of hydroxyl groups of HBDs and alkyl groups of alcohols was beneficial to regulate the biphasic coexistence region of sugar-based DES/alcohol systems.

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Liquid–Liquid Equilibrium Data for Novel Aqueous Two-Phase Systems Composed of Betaine-Xylitol Deep Eutectic Solvent + Alcohol (1-Propanol/2-Propanol/tert-Butanol) + Water

Cited by 9 publications

References 38 publications

Liquid–Liquid Equilibrium Data and Mechanism for Separating Thiophene from Heptane Using Mixed Solvents

Liquid–Liquid Equilibrium Data and Mechanism for Separating Thiophene from Heptane Using Mixed Solvents

Assessment of COSMO-RS for Predicting Liquid–Liquid Equilibrium in Systems Containing Deep Eutectic Solvents

Investigation of the Phase Formation Mechanism of the Sugar-Based Natural Deep Eutectic Solvent + Water-Soluble Alcohol + Water Aqueous Biphasic System Based on the Excluded Volume Theory

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