Liquid-liquid phase equilibrium measurement and thermodynamic modeling for the separation of n-hexane and methanol with four solvents

Zhang, Anle; Yan, Houchun; Yin, Qingqing; Cao, Jingwei; Wang, Yuxin; Li, Qingsong

doi:10.1016/j.molliq.2022.121169

Cited by 15 publications

(14 citation statements)

References 39 publications

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“…BSSE is an error caused by the overlap of basis functions of two molecules in a complex system, and an equilibration method was used to correct it in this study. The relevant calculation process is as follows Δ E = E AB − E normalA − E normalB + E BSSE E BSSE = E normalA − E false( normalA , AB false) + E normalB − E false( normalB , AB false) where E A and E B represent the energies of subsystems A and B, respectively; E (A, AB) denotes the energy of subsystem A in the basis set AB of the whole system; and E (B, AB) denotes the energy of subsystem B in the basis set of the whole system.…”

Section: Resultsmentioning

confidence: 99%

Section: Analysis Of σ-Profilementioning

confidence: 99%

“…11−13 Among them, liquid−liquid extraction is a simple and low-energy-consumption method that requires a simple device, making it ideal for separating and purifying various azeotropic mixtures. 14 Therefore, liquid−liquid extraction is an effective method for separating 3-methoxybutyl acetate from its azeotropic solution.…”

Section: Introductionmentioning

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: Analysis Of σ-Profilementioning

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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“…The experimental apparatus used in this experiment is shown in our previous study. 23 At 101.3 kPa, octanol, IPAC, MIPK, or DIPE + 3-MPA + water was added to the reaction vessel, and the experimental temperature was maintained at 303.2 K using a thermocouple during the experiment. The mixed reagent was stirred for 4 h using a magnetic agitator and then kept stable for 8 h. When the system was in equilibrium, samples were collected from the top and bottom sampling ports of the reactor by using samplers.…”

Section: Methodsmentioning

confidence: 99%

“…The experimental apparatus used in this experiment is shown in our previous study . At 101.3 kPa, octanol, IPAC, MIPK, or DIPE + 3-MPA + water was added to the reaction vessel, and the experimental temperature was maintained at 303.2 K using a thermocouple during the experiment.…”

Section: Experimental Partmentioning

confidence: 99%

Separation of Water and 3-Mercaptopropionic Acid Using Four Solvents: Liquid–Liquid Equilibrium Measurements, Thermodynamic Simulations, and Quantum Chemical Calculations

Zhang,

Yan,

Wang

et al. 2023

J. Chem. Eng. Data

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Water is produced during the industrial production of 3-mercaptopropionic acid; so to separate and purify 3-mercaptopropionic acid, four common solvents {n-octanol, isopropyl acetate, methyl isopropyl ketone, and diisopropyl ether} were chosen to separate water and 3-mercaptopropionic acid. The liquid−liquid equilibrium (LLE) data of water +3mercaptopropionic acid + {n-octanol, isopropyl acetate, methyl isopropyl ketone, and diisopropyl ether} were measured at 303.2 K and 101.3 kPa. The distribution coefficient (D) and separation factor (S) were calculated to compare the extraction performance of the four solvents. Next, the NRTL and UNIQUAC models were used to regress the experimental data and the relevant regression parameters were obtained. The root-mean-square deviation (RMSD) of the NRTL and UNIQUAC models are less than 0.0057 and 0.0056, respectively, indicating that the two models are suitable for this system. The reliability of the binary interaction parameters was demonstrated by hybrid surface analysis of the Gibbs energy topology. Finally, the surface electrostatic potential distribution of the extractant and 3mercaptopropionic acid was analyzed, the interaction energy between 3-mercaptopropionic acid and extractant was calculated by the quantum chemical method, and the difference in extraction performance of four extractants was analyzed.

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Energy-saving extractive distillation processes design and optimization for the separation of ethyl acetate and n-heptane azeotrope

Tian,

Wang,

Wang

et al. 2025

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Liquid-liquid phase equilibrium measurement and thermodynamic modeling for the separation of n-hexane and methanol with four solvents

Cited by 15 publications

References 39 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

Separation of Water and 3-Mercaptopropionic Acid Using Four Solvents: Liquid–Liquid Equilibrium Measurements, Thermodynamic Simulations, and Quantum Chemical Calculations

Energy-saving extractive distillation processes design and optimization for the separation of ethyl acetate and n-heptane azeotrope

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Liquid-liquid phase equilibrium measurement and thermodynamic modeling for the separation of n-hexane and methanol with four solvents

Cited by 15 publications

References 39 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

Separation of Water and 3-Mercaptopropionic Acid Using Four Solvents: Liquid–Liquid Equilibrium Measurements, Thermodynamic Simulations, and Quantum Chemical Calculations

Energy-saving extractive distillation processes design and optimization for the separation of ethyl acetate and n-heptane azeotrope

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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

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