Separation of low molecular weight alcohols from water with deep eutectic solvents: Liquid-liquid equilibria and process simulations

Verma, Rupesh; Naik, Papu Kumar; Díaz, Ismael; Banerjee, Tamal

doi:10.1016/j.fluid.2021.112949

Cited by 15 publications

(7 citation statements)

References 57 publications

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“…The specific molar ratio of each of these components must be combined to melt and initiate the transition to a liquid state at room temperature. Compared to ILs, the preparation of DESs is reported to be cost-efficient as it requires a lesser number of unit operations. − Moreover, some of them are made from non-fossil fuel precursors.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamic Insights into the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine-Based Deep Eutectic Solvents

2022

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Deep eutectic solvents (DESs) are developing as an alternate medium for aromatic extraction, especially benzene and thiophene from aliphatic hydrocarbon mixtures. In this work, molecular dynamics (MD) simulations were first used to investigate the solvation structure of benzene, thiophene, and n-hexane in monoethanolamine-based DESs. It reveals the liquid structures in the adjacent neighbor shells, which is a function of electron-withdrawing sulfur attached to thiophene and the π-electron cloud of benzene. The intermolecular forces between aromatic, aliphatic, and DES components are analyzed in van der Waals and hydrogen bond interactions. The chloride ions serve as a charge carrier bridge between choline and monoethanolamine precursors. The solvation of benzene, thiophene, and n-hexane in the DESs depends on volume expansion and minor solvent structural changes. Density functional theory results provided information on the mechanism of short-range interactions between organic solutes and studied DES. It aids in understanding the structural orientations of a DES with the addition of solutes, essential to the formation of DES. The solvation shell structure and characteristics were investigated in tandem with the possibility of benzene and thiophene clustering. The 1H NMR and 2D 1H–1H-NOESY were used to investigate the intermolecular interactions between benzene, thiophene, and n-hexane with monoethanolamine-based solvents. It concludes that high-ordered DES1 is more inclined to higher solubility than lower-ordered ones with a higher molar ratio of monoethanolamine. The solvation was reduced because the entropy gain was not maximized in the lower ordered DESs.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamic Insights into the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine-Based Deep Eutectic Solvents

2022

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“…For the sigma profile of a DES that is a mixture of HBD (p HBD(σ) ) and HBA (p HBA(σ) ), the following equation is used …”

Section: Computational Detailsmentioning

confidence: 99%

“…Mirza et al estimated those parameters as shown in Table . Temperature-dependent correlation parameters for viscosity, density, and heat capacity were obtained from literature and are shown in Table .…”

Section: Computational Detailsmentioning

confidence: 99%

Process Simulation and Multiobjective Optimization for High-Purity Hexane Recovery Using Deep Eutectic Solvent

Santra

Maharana

Kotecha

et al. 2022

Ind. Eng. Chem. Res.

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Deep eutectic solvents (DESs) are an experimentally proven and attractive solvent in the field of green chemistry for aromatic extraction from a mixture of aliphatic–aromatic mixtures. The current work reports a multiscale strategy using quantum chemical calculations, thermodynamic models, process simulation, and multiobjective optimization for the simultaneous production of high-purity hexane and aromatic removal using the DES methyl triphenyl phosphonium bromide/ethylene glycol (1:4). Initially the phase equilibrium data have been benchmarked through the continuum solvation-based COSMO-SAC model, which has a root-mean-square deviation of 5.81%. Thereafter, a conceptual multiloop extraction and solvent recovery process has been developed and simulated that incorporates sensitivity analysis to analyze the impact of different process parameters on the system. These parameters, namely, annualized capital cost, benzene content in the hexane product stream, and hexane recovery, have been further formulated as three separate objective functions to be optimized using a nondominated sorting genetic algorithm. After optimization, a series of solutions have been obtained from the Pareto front. The results provide 92% hexane recovery with a benzene concentration of less than 50 ppm. This shall enable the industrial production of high-purity hexane using efficient and sustainable green solvents.

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“…Thankfully, there are emerging technologies that ensure drastic knockdown on energy consumption and guarantee improved efficiency of the distillation process [ 33 ]. Other interventions focused on alternative separation methods, such as liquid–liquid extraction [ 34 , 35 ] and adsorption [ 36 , 37 ]. All these restore confidence in the green and sustainable credentials of ethanol.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of hybrid solvents featuring choline chloride-based deep eutectic solvents and ethanol as extractants for the liquid–liquid extraction of benzene from n-hexane: towards a green and sustainable paradigm

2021

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Deep eutectic solvents (DESs) have high viscosities, but known to be mitigated by addition of suitable co-solvent. The effect of such co-solvent on the extraction efficiency of the hybrid solvent is hardly known. This study examined the effect of ethanol on three choline chloride-based DESs (glyceline, reline, and ethaline) by mixing each in turn with ethanol in various volume proportions. The hybrid solvents were evaluated for the extraction of benzene from n-hexane. Pseudo-ternary liquid–liquid equilibrium data were obtained using the refractive index method at 303 K and 1 atm for the systems, n-hexane (1) + benzene (2) + hybrid solvent (glyceline/ethanol, ethaline/ethanol, reline/ethanol) (3), and used to evaluate distribution coefficient (D) and selectivity (S). Furthermore, the physicochemical properties of the hybrid solvents were also determined. The results indicate increase in selectivity with increasing ethanol addition up to 50% and decrease with further addition. All hybrid solvents with 50% ethanol outperform sulfolane and are suitable replacement for same as green and sustainable extractant for aromatics from aliphatics. The glyceline + 50% ethanol emerged the overall best with 49.73% elevation in selectivity and 41.15% reduction in viscosity relative to the neat glyceline. The finding of this study is expected to fillip the drive for paradigm shift in petrochemical industries.

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Separation of low molecular weight alcohols from water with deep eutectic solvents: Liquid-liquid equilibria and process simulations

Cited by 15 publications

References 57 publications

Molecular Dynamic Insights into the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine-Based Deep Eutectic Solvents

Molecular Dynamic Insights into the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine-Based Deep Eutectic Solvents

Process Simulation and Multiobjective Optimization for High-Purity Hexane Recovery Using Deep Eutectic Solvent

Evaluation of hybrid solvents featuring choline chloride-based deep eutectic solvents and ethanol as extractants for the liquid–liquid extraction of benzene from n-hexane: towards a green and sustainable paradigm

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