Local composition models for predicting Kamlet-Taft dipolarity/polarizability of nonaqueous binary and ternary mixtures

Duereh, Alif; Guo, Haixin; Satō, Yoshiyuki; Inomata, Hiroshi

doi:10.1016/j.molliq.2020.112691

Cited by 6 publications

(2 citation statements)

References 59 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It shows how the PS model works in ideal mixtures and synergisms get the preferred solvent. Several attempts have been used to understand the PS and solute–solvent interactions in simple binary mixtures (molecular solvents) by UV–vis measurement of probe dyes. − However, few works have been made in complex binary systems including ILs or DESs. ,,− The most common method to overcome the PS is based on shifting UV–vis spectra of probes. By changing the solvent–solvent interactions, solute–solvent interactions (maximum wavelengths of probe spectra calculated using a UV–vis spectrophotometer) are affected; hence, PS outputs change.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride

et al. 2020

View full text Add to dashboard Cite

Deep eutectic solvents (DESs) are recent solvents that have the basic characteristics close to ionic liquids, and they have been applied in several reactions. Adding molecular solvents especially water to DESs is beneficial in some cases such as biophysics and biochemistry. Therefore, understanding the effect of different solvents and preferred solvent is critical in binary mixtures. This work describes the principles to investigate the preferential solvation of probe dyes (4-nitroaniline, 4-nitroanisole, and Reichardt’s dye 30) in complex mixed solvents in detail. Experimental and theoretical studies were used to seek the preferential solvation of probes in aqueous solution of ethylene glycol–choline chloride (ethaline) and its components (aqueous solutions of ethylene glycol and choline chloride). Results confirmed that probes prefer to be solvated by ethaline and ethylene glycol. In detail, the microsphere solvation of probe dyes was analyzed, which confirmed fundamental roles of choline and ethylene glycol for synergism effects from ideal mixtures. In most of the mole fractions, probes prefer to be solvated in the order of components, namely, ethylene glycol and choline > water > chloride. Moreover, aggregation of solvents components around probes was calculated profoundly. Molecular dynamics simulations made it possible to understand which combinations of components in mixed solvents display preferential solvation. Also, as a minor goal, solvatochromic parameters in mentioned mixtures were discussed in the related section. Finally, density functional theory (DFT) calculations showed either bathochromic or hypsochromic shifts coming from changes in microsphere solvation and hydrogen bonding of probes with solvents.

show abstract

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride

et al. 2020

View full text Add to dashboard Cite

show abstract

“…In our previous studies, , a predictive framework (eq and Section ) for estimating π* values of binary liquid nonpolar–polar mixtures and CO 2 -expanded solvent mixtures was proposed as a function of gas-phase dipole moments (μ 2 ) of the polar component (component 2). In eq , the dipole moments (μ 2 ) can quantify the specific interactions of a solute (indicator) with a polar solvent that caused a positive deviation in the π* value from the mole fraction average of the pure component π* values (yellow region, Figure ).…”

Section: Introductionmentioning

confidence: 99%

Kamlet–Taft Dipolarity/Polarizability of Binary Mixtures of Supercritical Carbon Dioxide with Cosolvents: Measurement, Prediction, and Applications in Separation Processes

Duereh

Sugimoto

Ota

et al. 2020

Ind. Eng. Chem. Res.

Self Cite

View full text Add to dashboard Cite

A flow-type apparatus and predictive framework were developed for measuring and estimating dipolarity/ polarizability (π*) values of binary mixtures of supercritical carbon dioxide (scCO 2 )−cosolvents. The π* values of scCO 2 with methanol and ethanol cosolvents (up to 10 mol %) are reported at the temperature ranging from 40 to 80 °C and pressure ranging from 10 to 20 MPa and were found to be dependent on fluid density. The predictive framework for scCO 2 −cosolvent mixtures proposed in this work was the modification by the addition of correction functions (g(ρ CO 2 )) of local density enhancement into the previous predictive framework for binary liquid nonpolar−polar mixtures [Ind. Eng. Chem. Res. 2019, 58, 18986−18996]. Four g(ρ CO 2 ) forms with a function of CO 2 density were evaluated by considering literature local density enhancements of pure CO 2 obtained from (i) fluorescence, (ii) Raman, (ii) UV−vis spectroscopic techniques, and (iv) molecular dynamics simulations. The framework was applied to the prediction of π* of four scCO 2 −cosolvent mixtures (methanol, ethanol, 2-propanol, and 1,1,1,2tetrafluoroethane (HFC134a)) and was found to give a reliable value with an overall relative deviation of 0.03 between the experimental and calculated data, where the fluorescence g(ρ CO 2 ) function provided a lower deviation than the other three functions. The application of the framework to separation processes showed that the π* values were found to explain the trends of solubility, extraction yield, and fractionation recovery. The π* values determined from the framework can be used to analyze solvent effect trends in many separation processes that required only cosolvent dipole moment, pure π* component, and CO 2 density (pressure and temperature).

show abstract

Toward Green Extraction Processes

Nutrizio

Chémat

Muangrat

et al. 2022

Sustainable Separation Engineering

View full text Add to dashboard Cite

Local composition models for predicting Kamlet-Taft dipolarity/polarizability of nonaqueous binary and ternary mixtures

Cited by 6 publications

References 59 publications

Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride

Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride

Kamlet–Taft Dipolarity/Polarizability of Binary Mixtures of Supercritical Carbon Dioxide with Cosolvents: Measurement, Prediction, and Applications in Separation Processes

Toward Green Extraction Processes

Contact Info

Product

Resources

About