Ternary liquid–liquid equilibrium of an azeotropic mixture (hexane + methanol) with different imidazolium-based ionic liquids at T = 298.15 K and 101.325 kPa

Wen, Gui-Lin; Bai, Wenting; Zheng, Fengbin; Reyes‐Labarta, Juan A.; Ma, Yixin; Wang, Yinglong; Gao, Jun

doi:10.1016/j.fluid.2018.01.008

Cited by 33 publications

(17 citation statements)

References 36 publications

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“…For the theoretical selection of ILs as separation solvents, the modeling of thermodynamic properties of IL and IL‐involved mixtures is of central importance. Ab initio methods (e.g., quantum chemical calculations and molecular dynamics), classical activity coefficient models (e.g., NRTL and UNIQUAC), and equation of state methods (e.g., PC‐SAFT and PSRK) have been successfully applied for this purpose. However, these methods require either high computational cost or a number of molecule‐specific parameters fitted from experimental data, making them inapplicable for extensive IL screening.…”

Section: Introductionmentioning

confidence: 99%

Extending the UNIFAC model for ionic liquid–solute systems by combining experimental and computational databases

Song

Zhou

et al. 2019

AIChE Journal

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Considering that the predictive UNIFAC model is highly valuable for the solvent selection, process design and optimization of separation tasks, a large extension of this model to ionic liquid (IL)-solute systems is presented by combining experimental and COSMO-RS derived databases. The experimental infinite dilution activity coefficient (γ ∞) data of different solutes in ILs are first collected exhaustively to extend UNIFAC-IL to cover all involved IL and conventional functional groups. Afterwards, the experimental and COSMO-RS calculated γ ∞ are compared for different types of solutes to evaluate the potential of using COSMO-RS predictions as quasiexperimental data for further UNIFAC-IL extension. In the cases where COSMO-RS can provide quantitatively accurate predictions after calibration, additional γ ∞ database is specifically generated to regress more group interaction parameters in the UNIFAC-IL model. Finally, a large experimental liquid-liquid and vapor-liquid equilibria database is collected and employed to evaluate the predictive performance of the obtained γ ∞-based UNIFAC-IL model.

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Section: Introductionmentioning

confidence: 99%

Extending the UNIFAC model for ionic liquid–solute systems by combining experimental and computational databases

Song

Zhou

et al. 2019

AIChE Journal

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“…Between the two vertical dashed lines is a neutral zone which indicates the molecule does not form hydrogen bond with other molecules. The left side of σ = −0.0082 e/Å 2 is the hydrogen bond donor zone and the right side of σ = + 0.0082e/Å 2 is the hydrogen bond acceptor zone . The sigma (σ) potential indicates the affinity of the solvent in the mixture toward another.…”

Section: Resultsmentioning

confidence: 99%

“…The left side of σ = −0.0082 e/Å 2 is the hydrogen bond donor zone and the right side of σ = + 0.0082e/Å 2 is the hydrogen bond acceptor zone. [29,30] The sigma (σ) potential indicates the affinity of the solvent in the mixture toward another. In the σ-potential plot, a higher negative value of μ (σ) indicates higher affinity between molecules, whereas a higher positive value indicates an increase in repulsive behavior.…”

Section: Sigma Profiles and Sigma Potentialsmentioning

confidence: 99%

Evaluation of Chemical Reactivity and Stability of Ionic Liquids Using Ab Initio and COSMO‐RS model

Rajadurai

Ramalingam²,

Lakshmi

2020

J Comput Chem

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In this study, the quantum chemical descriptors such as highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy, HOMO‐LUMO energy gap, electrophilicity index, electronegativity, global hardness and global softness of five cations like 1‐butyl‐3‐methylimidazolium [BMIM]+, 1‐pentyl‐3‐methylimidazolium [PMIM]+, 1‐hexyl‐3‐methylimidazolium [HMIM]+, 1‐heptyl‐3‐methylimidazolium [HEPMIM]+ and 1‐octyl‐3‐methylimidazolium [OMIM]+ and five anions including butyl sulfate [BUSO4]−, pentyl sulfate [PENSO4]−, hexyl sulfate [HEXSO4]−, heptyl sulfate [HEPSO4]−, and octyl sulfate [OCTSO4]− and their combination of 25 ionic liquids (ILs) were predicted using ab initio method. To validate the findings, the sigma profiles and sigma potentials were generated for all the studied ILs. From this study, it was observed that imidazolium‐based ILs with smaller anion size is the most favorable IL for the removal of pollutants from their resources and/or effluents. © 2020 Wiley Periodicals, Inc.

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“…Considering the suitability, toxicity, and recyclability of the entrainer, ionic liquid (ILs) are the alternative for regular solvents. 2 , 3 …”

Section: Introductionmentioning

confidence: 99%

Investigation of Potential Azeotrope Breakers Using DFT and COSMO Approach

Ramalingam¹,

Gurunathan

Nagarajan

2020

ACS Omega

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Different combinations of cations (imidazolium, pyridinium, pyrrolidinium, phosphonium, and ammonium) and anions (basic anions, sulfate, phosphate, and borate) were studied based on the COSMO volume and quantum chemical parameters such as highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO) energies, HOMO–LUMO energy gap, global hardness and softness, electronegativity, electrophilicity index, and chemical potential using the density functional theory (DFT) method. Further, the sigma profile and sigma potential for the selected cations and anions were generated using a COSMO-RS model. The activity coefficient at infinite dilution was also studied for the butanol–water system to find a greater degree of nonideality. A feasible entrainer for the azeotrope breaker for a butanol–water system is proposed.

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Ternary liquid–liquid equilibrium of an azeotropic mixture (hexane + methanol) with different imidazolium-based ionic liquids at T = 298.15 K and 101.325 kPa

Cited by 33 publications

References 36 publications

Extending the UNIFAC model for ionic liquid–solute systems by combining experimental and computational databases

Extending the UNIFAC model for ionic liquid–solute systems by combining experimental and computational databases

Evaluation of Chemical Reactivity and Stability of Ionic Liquids Using Ab Initio and COSMO‐RS model

Investigation of Potential Azeotrope Breakers Using DFT and COSMO Approach

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