Solubility of glucose, xylose, fructose and galactose in ionic liquids: Experimental and theoretical studies using a continuum solvation model

Mohan, Mood; Goud, Vaibhav V.; Banerjee, Tamal

doi:10.1016/j.fluid.2015.03.020

Cited by 54 publications

(77 citation statements)

References 65 publications

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“…Nowadays, IL's has gained more attention towards biorefining operations due to its attractive properties . It exhibits properties such as negligible vapour pressure, non‐flammability, and a high thermal and chemical stability .…”

Section: Introductionmentioning

confidence: 99%

Effect of Protic and Aprotic Solvents on the Mechanism of Cellulose Dissolution in Ionic Liquids: A Combined Molecular Dynamics and Experimental Insight

2016

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The present study is undertaken to reveal the effect of cosolvents on the dissolution behaviour of cellulose in 1‐ethyl‐3‐methylimidazolium acetate ([Emim][OAc]) by both quantum chemical (QC) and Molecular Dynamic (MD) simulations. Two categories of cosolvents namely protic and aprotic solvents have been selected in order to enhance the cellulose dissolution in ionic liquid (IL). In the typical IL/cosolvent system, anion of the IL was found to be strongly solvated by the protic solvents (Formamide and Acetamide) thereby resulting in decreasing cellulose solubility, whereas it gave contrary trend for aprotic solvents (DMSO, DMF, DMAc). The dissolution of cellulose was essentially quantified by the cellulose‐anion interactions by studying the non‐bonded interaction energies. Furthermore, the solid‐liquid equilibria experiments were conducted for cellulose in IL and IL/cosolvent mixtures to confirm the simulated results. From MD simulations and experimental results, DMSO was found to be the best cosolvent for the enhancement of cellulose dissolution in IL. The regenerated cellulose was then characterized by Fourier transform spectroscopy (FTIR), X‐ray diffraction (XRD) and thermal gravimetric analysis (TGA). From the TGA analysis, thermal stability of regenerated cellulose was found to be reduced by 6 °C at room temperature.

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Section: Introductionmentioning

confidence: 99%

Effect of Protic and Aprotic Solvents on the Mechanism of Cellulose Dissolution in Ionic Liquids: A Combined Molecular Dynamics and Experimental Insight

2016

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“…After the geometry optimization, the COSMO file was generated using the final optimized structure using the keyword “SCRF = COSMORS.” The first step of COSMO‐SAC calculation is to estimate the sigma profiles (i.e., the screening charge densities) of each species. The detailed description of COSMO‐SAC theory is given in our previous work and hence is not discussed here.…”

Section: Resultsmentioning

confidence: 99%

“…The preparation can start after obtaining the optimum ratio of DL‐menthol and palmitic acid. The simplified form of solid–liquid equilibrium problem as predicted and initiated by the COSMO‐SAC model is given below

\ln (x_{s}^{L} γ_{s}^{L}) = - \frac{{normalΔ}_{fus} H_{normals}}{R T_{s, fus}} (1 - \frac{T_{normals, normalfus}}{T})

…”

Section: Methodsmentioning

confidence: 99%

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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

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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.”

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“…The sources of lignocellulosic biomass are agriculture wastes, municipal waste, wood, grass, and forest residues. These are also known as alternative fossil fuels . Lignocellulosic biomass consists of the following three main polymers: cellulose; hemicellulose; and lignin.…”

Section: Introductionmentioning

confidence: 99%

Phase transition properties, chemical purity, and solubility of coniferyl alcohol and D‐mannose: Experimental and Cosmo‐RS predictions

2018

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The main objective of the study was to investigate the phase transition properties (melting temperature and heat of fusion) and chemical purity of coniferyl alcohol and D-mannose by differential scanning calorimetry (DSC). The measurements have been performed at different heating rates from 1-20 8C/min under atmospheric inert gas. From the DSC analysis, the onset temperature, peak temperature, and the heat of fusion of both the compounds were measured. They were found to increase with an increase in the heating rate. The chemical purity of coniferyl alcohol and D-mannose were determined based on the van't Hoff equation. The chemical purity of coniferyl alcohol was observed to be 99.54 mol% with a correction factor of 1.44 % at a 15 8C/min heating rate. The corresponding purity values for D-mannose were 98.98 mol% at a correction factor of 6.76 % and 20 8C/min. The obtained results showed that the chemical purity of both the compounds was found to decrease with an increase in the correction factor. Furthermore, this study also focuses on the solubility of both substances in ionic liquids by applying the continuum solvation model (COSMO-RS) using DSC measured melting properties as input.

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Solubility of glucose, xylose, fructose and galactose in ionic liquids: Experimental and theoretical studies using a continuum solvation model

Cited by 54 publications

References 65 publications

Effect of Protic and Aprotic Solvents on the Mechanism of Cellulose Dissolution in Ionic Liquids: A Combined Molecular Dynamics and Experimental Insight

Effect of Protic and Aprotic Solvents on the Mechanism of Cellulose Dissolution in Ionic Liquids: A Combined Molecular Dynamics and Experimental Insight

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

Phase transition properties, chemical purity, and solubility of coniferyl alcohol and D‐mannose: Experimental and Cosmo‐RS predictions

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