Phase Equilibria in Ionic Liquid Facilitated Liquid–Liquid Extractions

Bharti, Anand Kumar; Kundu, Debashis; Rabari, Dharamashi; Banerjee, Tamal

doi:10.1201/9781315367163

Cited by 21 publications

(27 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Application of metaheuristic algorithms-like GA allows the optimization of unknown binary interaction coefficients used in the NRTL and UNIQUAC and has been used extensively by our group for LLE calculations. 40 Molecular surface and volume parameters required for UNIQUAC have been computed from first principles based polarizable continuum model calculations. The pertinent values of UNIQUAC surface and volume parameters along with binary interaction coefficients of NRTL and UNIQUAC models can be found in Tables S5 and S6, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…In the second step, COSMO‐solvation energy is calculated from Gaussian 03 at the BVP86 level of DFT with a combination of density fitting DGA1 and SVP basis sets 36–39 . In the subsequent steps, the COSMO file (.cosmo extension) is used in our in‐house reimplementation of statistical mechanical‐based MATLAB program to calculate the molecular sigma profile ( σ ‐profile) 40 …”

Section: Methodsmentioning

confidence: 99%

“…[36][37][38][39] In the subsequent steps, the COSMO file (.cosmo extension) is used in our in-house reimplementation of statistical mechanical-based MATLAB program to calculate the molecular sigma profile (σ-profile). 40 COSMO-SAC is an extension of COSMO theory, which approximates molecules as a collection of surface segments. 18,36 Segmental area of each segment is added up against their normalized screening charges into 71 segments (bins).…”

Section: T a B L Ementioning

confidence: 99%

See 2 more Smart Citations

Simplified COSMO‐SAC‐based phase equilibria predictions for extractive distillation of toluene–heptane mixtures using ionic liquids

Bairagya

Kundu

Banerjee

2020

Asia-Pacific J Chem Eng

Self Cite

View full text Add to dashboard Cite

A comparative study of isobaric Vapor-Liquid-Liquid Equilibria (VLLE) prediction using the COnductor like Screening MOdel Segment Activity Coefficient (COSMO-SAC) model was performed on nine Ionic Liquids (ILs) and their extractive properties were evaluated for the separation of toluene/1-heptane mixtures using IL-based extractive distillation. For better insights into the IL-hydrocarbon mixture behavior, the ILs were classified on the basis of their constituent cations, i.e. as having imidazolium moiety or pyridinium moiety. A-priori activity coefficient calculation for each phase was performed by the COSMO-SAC method. Compositions of liquid phases were determined by the Liquid-Liquid flash relation of Rachford-Rice and the vapor-phase compositions were obtained by the modified Raoult's Law formulation. Reasonable description of phase behavior of IL-aromatic-aliphatic mixtures was obtained at temperatures 323 K and 363 K. The overall root mean square deviation (rmsd) considering all 104 datasets and 936 data points was found to be 6.83%, which is satisfactory given that our simplified method is also predictive in nature. For ascertaining the robustness of our algorithm, it was compared with the Genetic Algorithm (GA) based GA-NRTL and GA-UNIQUAC models to correlate the experimental VLLE data.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: T a B L Ementioning

confidence: 99%

See 1 more Smart Citation

Simplified COSMO‐SAC‐based phase equilibria predictions for extractive distillation of toluene–heptane mixtures using ionic liquids

Bairagya

Kundu

Banerjee

2020

Asia-Pacific J Chem Eng

Self Cite

View full text Add to dashboard Cite

show abstract

“…Hence, the higher the negative value in logarithm, the higher the solubility. Details of COSMO‐SAC calculation of IDAC can be found elsewhere …”

Section: Methodsmentioning

confidence: 99%

Effect of thiocyanate‐based ionic liquids on the dehydrogenation of amine boranes: Experimental and molecular modeling studies

Kundu

Chakma

Pugazhenthi

et al. 2019

Asia-Pacific J Chem Eng

Self Cite

View full text Add to dashboard Cite

The present investigation reports the effect of thiocyanate-based ionic liquid (IL) on the thermal dehydrogenation of amine boranes. Fifteen ILs based on thiocyanate anion comprising cations from imidazolium, pyrrolidinium, and ammonium family were screened by a priori prediction of infinite dilution activity coefficient using the quantum chemical-based conductor-like screening model segment activity coefficient method. The IL with the highest predicted solubility of amine boranes converged to 1-ethyl-3-methylimidazolium thiocyanate ([EMIM] [SCN]) that was then used for the dehydrogenation reaction. In the IL medium, ammonia borane (AB) and ethylene diamine bisborane (EDAB) were found to produce~1.64 equivalent of hydrogen with an induction period of 60 min and~2.37 equivalent of hydrogen having an induction period of 30 min, respectively. It was observed that the mixture of AB and EDAB in [EMIM][SCN] produced prolonged induction period of 210 min. After 240 min, the mixed amine boranes only produce 0.43 equivalent of H 2 . To elucidate this slow dynamics, Density Functional Theory (DFT) optimized geometries followed by the natural bond orbital analysis revealed the formation of hydrogen bond between IL and amine borane moiety. Further, the presence of the stronger dihydrogen bond among the protic and hydridic hydrogens was also observed in AB + EDAB/[EMIM][SCN] system, resulting in longer induction period for dehydrogenation. KEYWORDS amine borane, boron NMR, natural bond orbital, thiocyanate ionic liquid

show abstract

“…Lower alcohols (ethanol, 1‐propanol, and 1‐butanol) are considered as fuel for future generation. Its calorific values are found to be similar to fossil fuel such as gasoline and diesel . Acetone‐butanol‐ethanol (ABE) fermentation is found to be effective for commercial production of bio‐ethanol and bio‐butanol .…”

Section: Introductionmentioning

confidence: 99%

Palmitic‐Acid‐Based Hydrophobic Deep Eutectic Solvents for the Extraction of Lower Alcohols from Aqueous Media: Liquid–Liquid Equilibria Measurements, Validation and Process Economics

Verma

Banerjee

2019

Global Challenges

Self Cite

View full text Add to dashboard Cite

A new, natural, hydrophobic deep eutectic solvent (NADES) based on DL‐menthol and palmitic acid is adopted for the extraction of alcohols from aqueous phase. DL‐menthol is used as a hydrogen bond acceptor and palmitic acid, being a natural organic acid, as a hydrogen bond donor. The synthesis is carried out by the addition of DL‐menthol and palmitic acid in a defined molar ratio. Physical properties of NADES along with water stability are then measured. Liquid–liquid equilibria (LLE) of lower alcohols, namely, DES (1) + lower alcohols (ethanol/1‐propanol/1‐butanol) (2) + water (3) are carried out at p = 1 atm and T = 298.15 K. LLE results show type‐I phase behavior, where alcohol is preferentially attracted toward DES. The tie lines are then regressed via nonrandom two liquid and universal quasichemical models, which give root mean square deviation (RMSD) in the range of 0.29–0.35% and 0.39–0.75%, respectively. Finally, the quantum‐chemical‐based conductor‐like screening model‐segment activity coefficient is used to predict the tie lines, which gives an RMSD of 2.1–5.2%. A hybrid extractive distillation flowsheet is then used for scale up, process economics, and solvent recovery aspects in ASPEN using DES as a “pseudocomponent.”

show abstract

Phase Equilibria in Ionic Liquid Facilitated Liquid–Liquid Extractions

Cited by 21 publications

References 0 publications

Simplified COSMO‐SAC‐based phase equilibria predictions for extractive distillation of toluene–heptane mixtures using ionic liquids

Simplified COSMO‐SAC‐based phase equilibria predictions for extractive distillation of toluene–heptane mixtures using ionic liquids

Effect of thiocyanate‐based ionic liquids on the dehydrogenation of amine boranes: Experimental and molecular modeling studies

Palmitic‐Acid‐Based Hydrophobic Deep Eutectic Solvents for the Extraction of Lower Alcohols from Aqueous Media: Liquid–Liquid Equilibria Measurements, Validation and Process Economics

Contact Info

Product

Resources

About