Determination and correlation of LLE data for the separation of ethylene glycol and ethylene glycol diacetate

Dai, Fangfang; Liu, Na; Wang, Chen; Cao, Jiangting; Ming-xian, Shi

doi:10.1016/j.jct.2022.106908

Cited by 8 publications

(7 citation statements)

References 23 publications

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“…The root-mean-square deviation (RMSD) was used to evaluate the correlation between the regression data and the experimental data. The final results are shown in Table . RSMD ( % ) = 100 × true{ ∑ M k = 1 ∑ 2 j = 1 ∑ 3 i = 1 false( w italicijk cal − w italicijk exp false) 2 / 6 normalM true} 1 / 2 where w cal , w exp , k , j , i , and M have the same meanings as in eq .…”

Section: Resultsmentioning

confidence: 99%

“…The NRTL and UNIQUAC models are commonly used to correlate phase equilibrium data of multicomponent mixtures. − Detailed formulas are available in the published literature . Aspen Plus V8.4 software was used to correlate with the LLE data and obtain regression data.…”

Section: Resultsmentioning

confidence: 99%

“…The root-mean-square deviation (RMSD) was used to evaluate the correlation between the regression data and the experimental data. The final results are shown in Table . where w cal , w exp , k , j , i , and M have the same meanings as in eq .…”

Section: Resultsmentioning

confidence: 99%

“…38−40 Detailed formulas are available in the published literature. 41 Aspen Plus V8.4 software was used to correlate with the LLE data and obtain regression data. Table 4 shows the structural parameters (r and q) of the various pure compounds obtained from the software database.…”

Section: Thermodynamic Model Correlationmentioning

confidence: 99%

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Influence of Alkyl Chain Length of Alcohols on the Extraction Efficiency of 3-Methoxybutyl Acetate in Aqueous Solution (C₅–C₈ as Examples): Experimental Study, Thermodynamic Modeling, and Molecular Interaction Analysis

Li,

Yan,

Han

et al. 2023

J. Chem. Eng. Data

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In order to recover 3-methoxybutyl acetate from an aqueous solution containing 3-methoxybutyl acetate, four n-alkanols (C 5 −C 8 ) with different carbon chain lengths were selected as solvents for the liquid−liquid equilibrium (LLE) experiment of water + 3-methoxybutyl acetate + n-alkanols and the LLE data were measured at 303.2 K, 101.3 kPa. And by calculating the distribution coefficient (D) and separation factor (S), the separation effect of different extractants was compared and discussed. The obtained LLE data were correlated by NRTL and UNIQUAC models, and the binary interaction parameters of each system were determined. The model data for each system passed the hybrid surface analysis test of the Gibbs energy topology, indicating that the obtained model data are reliable. The root-mean-square deviation (RMSD) of the two models was less than 0.72 and 0.58%, respectively. The σ-profiles and interaction energy analysis were used to investigate the effect of alkyl chain length on separation efficiency. The analysis showed that the longer the alkyl chain length of n-alkanols, the higher the extraction efficiency of n-alkanols.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Thermodynamic Model Correlationmentioning

confidence: 99%

See 2 more Smart Citations

Influence of Alkyl Chain Length of Alcohols on the Extraction Efficiency of 3-Methoxybutyl Acetate in Aqueous Solution (C₅–C₈ as Examples): Experimental Study, Thermodynamic Modeling, and Molecular Interaction Analysis

Li,

Yan,

Han

et al. 2023

J. Chem. Eng. Data

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show abstract

“…Notably, these data are in good agreement with the literature values . Any divergence can be ascribed to differences in the equilibrium temperature, operators, and instruments. , Thus, the experimental apparatus and procedures were demonstrated to be highly reliable.…”

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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Liquid-liquid equilibria and mechanism analysis for separating phenol from coal tar containing toluene using 1,2-propanediol or 1,3-propanediol

Yang

Xie

et al. 2023

The Journal of Chemical Thermodynamics

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Determination and correlation of LLE data for the separation of ethylene glycol and ethylene glycol diacetate

Cited by 8 publications

References 23 publications

Influence of Alkyl Chain Length of Alcohols on the Extraction Efficiency of 3-Methoxybutyl Acetate in Aqueous Solution (C₅–C₈ as Examples): Experimental Study, Thermodynamic Modeling, and Molecular Interaction Analysis

Influence of Alkyl Chain Length of Alcohols on the Extraction Efficiency of 3-Methoxybutyl Acetate in Aqueous Solution (C₅–C₈ as Examples): Experimental Study, Thermodynamic Modeling, and Molecular Interaction Analysis

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

Liquid-liquid equilibria and mechanism analysis for separating phenol from coal tar containing toluene using 1,2-propanediol or 1,3-propanediol

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Determination and correlation of LLE data for the separation of ethylene glycol and ethylene glycol diacetate

Cited by 8 publications

References 23 publications

Influence of Alkyl Chain Length of Alcohols on the Extraction Efficiency of 3-Methoxybutyl Acetate in Aqueous Solution (C5–C8 as Examples): Experimental Study, Thermodynamic Modeling, and Molecular Interaction Analysis

Influence of Alkyl Chain Length of Alcohols on the Extraction Efficiency of 3-Methoxybutyl Acetate in Aqueous Solution (C5–C8 as Examples): Experimental Study, Thermodynamic Modeling, and Molecular Interaction Analysis

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

Liquid-liquid equilibria and mechanism analysis for separating phenol from coal tar containing toluene using 1,2-propanediol or 1,3-propanediol

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Product

Resources

About

Influence of Alkyl Chain Length of Alcohols on the Extraction Efficiency of 3-Methoxybutyl Acetate in Aqueous Solution (C₅–C₈ as Examples): Experimental Study, Thermodynamic Modeling, and Molecular Interaction Analysis

Influence of Alkyl Chain Length of Alcohols on the Extraction Efficiency of 3-Methoxybutyl Acetate in Aqueous Solution (C₅–C₈ as Examples): Experimental Study, Thermodynamic Modeling, and Molecular Interaction Analysis