Molecular interaction mechanism in the separation of a binary azeotropic system by extractive distillation with ionic liquid

Li, Hong; Sun, Guanlun; Li, Dongyang; Li, Xi; Zhou, Peng; Li, Xingang; Zhang, Ji; Gao, Xin

doi:10.1016/j.gee.2020.11.025

Cited by 43 publications

(13 citation statements)

References 62 publications

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“…61 In the ionic liquid system, with the newly formed hydrogen bonds between ions and solvent molecules, the introduction of ionic liquid reduces the number of hydrogen bonds between solvent molecules and therefore clusters of solvent molecules are likely to transform into ionic clusters. 62,63 Based on hydrogen bond interaction tracking, the analysis of the clustering characteristics of solvent molecules is of importance for understanding the macroscopic properties of mixtures in both ionic liquid systems and aqueous systems. In the current work, with hydrogen bonds, we further analyzed various hierarchical structures of water clusters in an aqueous system.…”

Section: Resultsmentioning

confidence: 99%

Hierarchical clustering analysis of hydrogen bond networks in aqueous solutions

Feng

Fang

Gao

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Hierarchical clustering analysis of hydrogen bond networks in aqueous solutions

Feng

Fang

Gao

et al. 2022

Phys. Chem. Chem. Phys.

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“…However, compared with organic solvent, low toxicity, high boiling point, and easy recovery of PIL and IL are distinctive. As a new green solvent that can replace traditional organic solvents, PIL and IL have a good development prospect in production and application 46,47 …”

Section: Resultsmentioning

confidence: 99%

Comparative evaluation of liquid–liquid equilibria for extraction of 2,2,3,3‐tetrafluoro‐1‐propanol from water by a ZIF‐8‐porous ionic liquid

Fan

Wang

et al. 2021

J of Chemical Tech & Biotech

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BACKGROUND 2,2,3,3‐Tetrafluoro‐1‐propanol (TFP) is a benign solvent and widely used in the electronics industry as a cleaning agent. Because water and TFP can form an azeotropic mixture, it consumes energy to separate TFP from its aqueous mixtures using conventional distillation. RESULTS In this work, the zeolitic imidazolate framework‐8 porous ionic liquid (ZIF‐8‐PIL) and the ionic liquid (IL) N‐butyl pyridinium bis(trifluoromethyl sulfonyl) imide ([Bpy][NTf2]) are used as extractants to extract TFP from its aqueous solution. ZIF‐8‐PIL was synthesized by ZIF‐8 and IL [Bpy][NTf2]. The liquid–liquid equilibrium (LLE) data for the two systems (water + TFP + ZIF‐8‐PIL/IL) were determined at 298.15, 308.15 and 318.15 K under 101.3 kPa. The selectivity (S) and distribution coefficient (D) were examined to assess the extractive performance of ZIF‐8‐PIL and IL. The non‐random two‐liquid (NRTL) model was applied to fit the tie‐line data of the investigated mixtures. CONCLUSION The results demonstrate that ZIF‐8‐PIL is a suitable extractant to separate TFP with values of S and D greater than unity. The NRTL model has better correlation performance for the ternary systems with root mean square deviation lower than 0.01. The obtained parameters satisfy the minimum state of the mixed Gibbs free energy, which indicated that the model parameters are reliable. © 2021 Society of Chemical Industry (SCI).

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“…The intermolecular interaction energy (4E) between substances is obtained by energy optimization on the basis of geometric optimization at the same calculation level (B3LYP/6-31+G(d, p)). 43 The intermolecular interaction energies between benzene-n-propanol, benzene-IL and n-propanol-IL are calculated using Eqn (17) 44 : where 4E is used to quantitatively analyze the strength of intermolecular interaction. E AB is the energy of A-B mixture, E A and E B represent the energies of component A and component B, respectively, and E BSSE is an energy correction for errors caused by basis set superposition.…”

Section: Calculation Of Intermolecular Interaction Energymentioning

confidence: 99%

Design and optimization of extractive distillation of benzene–n‐propanol with ionic liquid as entrainer

Wang

Feng

et al. 2021

J of Chemical Tech & Biotech

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BACKGROUND: The binary benzene-n-propanol azeotrope can be formed in chemical production. Extractive distillation is an important azeotrope separation technology and an ionic liquid is a type of excellent entrainer. Aspen Plus software was used to simulate the extractive distillation process. The separation performance of ionic liquids was evaluated in terms of total annual cost of the extractive distillation process. The separation mechanism of the azeotrope was quantitatively explained using intermolecular interaction energy. RESULTS: The thermodynamic properties databases of 1-octyl-3-methylimidazolium acetate, trioctylmethylammonium acetate and 1-decyl-3-methylimidazolium acetate were established in Aspen Plus software. The extractive distillation process was established through combining the thermodynamic properties of the three ionic liquids and the vapor-liquid equilibrium data of benzene-n-propanol-ionic liquid. The optimal operating conditions were obtained by minimizing the total annual cost of the separation process through a sequential iterative method. The interaction energy was calculated using density functional theory through Gaussian 09 software and used to explain the principle of the benzene-n-propanol azeotropic system separation.CONCLUSIONS: 1-Octyl-3-methylimidazolium acetate has the best separation performance among the three ionic liquids. The interaction energy can be used to screen and design ionic liquids in the process of benzene-n-propanol extractive distillation separation.

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Molecular interaction mechanism in the separation of a binary azeotropic system by extractive distillation with ionic liquid

Cited by 43 publications

References 62 publications

Hierarchical clustering analysis of hydrogen bond networks in aqueous solutions

Hierarchical clustering analysis of hydrogen bond networks in aqueous solutions

Comparative evaluation of liquid–liquid equilibria for extraction of 2,2,3,3‐tetrafluoro‐1‐propanol from water by a ZIF‐8‐porous ionic liquid

Design and optimization of extractive distillation of benzene–n‐propanol with ionic liquid as entrainer

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