Liquid-liquid phase equilibrium and interaction exploration for separation 2-methoxy-phenol and water with different solvents

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To explore the separation of formaldehyde from its aqueous solution, the liquid–liquid equilibrium data for the systems (water + formaldehyde + methyl isobutyl ketone/cyclohexanone) were measured at 303.15, 313.15, and 323.15 K in 101.3 kPa. The separation effect was judged by the separation factor and the partition coefficient. The S values of methyl isobutyl ketone and cyclohexanone are greater than unity, and the S and D values of cyclohexanone are greater than methyl isobutyl ketone, indicating that cyclohexanone is a suitable extractant compared with methyl isobutyl ketone. The reliability of the measured data is evaluated by Hand and Othmer–Tobias equations, and the R 2 values of the two equations are close to unity. The universal quasi-chemical theory and nonrandom two-liquid theory models were applied to fit the tie-line data of the investigated mixtures with a root mean square deviation lower than 0.01. Moreover, the binary interaction parameters were validated using a topology of Gibbs energy of mixing surface analysis.

Section: Results and Discussionmentioning

confidence: 99%

Measurement and Thermodynamic Modeling of Liquid–Liquid Equilibrium Data for Ternary Systems (Water + Formaldehyde + Methyl Isobutyl Ketone/Cyclohexanone) at Different Temperatures

Fan

et al. 2022

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“…The standard uncertainties of the components were calculated based on the GUM and relevant standards . The following equation was used s 2 ( q k ) = ∑ j = 1 n false( q i − q̅ false) 2 / ( n − 1 ) s 2 ( q̅ ) = s 2 ( q k ) / n u ( w i ) = s ( w̅ i ) where s 2 ( q k ) is the experimental standard error between the measured value q k and its mean value q̿ . Thus, the uncertainty u ( w i ) of an input value W i is u ( w i ) = s ( W̅ i ).…”

Section: Methodsmentioning

confidence: 99%

Influence of Alkyl Chain Length of Alcohols on the Extraction Efficiency of 3-Methoxybutyl Acetate in Aqueous Solution (C₅–C₈ as Examples): Experimental Study, Thermodynamic Modeling, and Molecular Interaction Analysis

Li,

Yan,

Han

et al. 2023

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In order to recover 3-methoxybutyl acetate from an aqueous solution containing 3-methoxybutyl acetate, four n-alkanols (C 5 −C 8 ) with different carbon chain lengths were selected as solvents for the liquid−liquid equilibrium (LLE) experiment of water + 3-methoxybutyl acetate + n-alkanols and the LLE data were measured at 303.2 K, 101.3 kPa. And by calculating the distribution coefficient (D) and separation factor (S), the separation effect of different extractants was compared and discussed. The obtained LLE data were correlated by NRTL and UNIQUAC models, and the binary interaction parameters of each system were determined. The model data for each system passed the hybrid surface analysis test of the Gibbs energy topology, indicating that the obtained model data are reliable. The root-mean-square deviation (RMSD) of the two models was less than 0.72 and 0.58%, respectively. The σ-profiles and interaction energy analysis were used to investigate the effect of alkyl chain length on separation efficiency. The analysis showed that the longer the alkyl chain length of n-alkanols, the higher the extraction efficiency of n-alkanols.

“…The analysis was quickly repeated 3 times for each sample to ensure that the error was less than ±0.001, and the end result was taken as the average of 3 times. The GUM method was used to calculate the standard uncertainty of each component, , while the absolute value was no more than 0.0052 according to the following formulas s ( q k ) is the experimental standard error between measured values q k and its mean value q̅ . Thus, the uncertainty u ( w i ) of an input value W i is u ( w i ) = s ( W̅ i ).…”

Section: Methodsmentioning

confidence: 99%

“…Basic set superposition error (BSSE) is used to correct the interaction energy during computation . The calculation formulas are where E A and E B stand by the energy of the A and B subsystems; E (A,AB) refers to the energy of subsystem A in the AB basis set of the entire system; and E (B,AB) refers to the energy of the subsystem B in the AB basis set of the entire system.…”

Section: Solvent Screeningmentioning

confidence: 99%

Study of Methanol Extraction from Saturated Alkanes: Solvent Screening, Liquid–Liquid Equilibrium Measurement, and Thermodynamic Simulation

Zhang,

Yan,

Niu

et al. 2023

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In the process of CO2 catalytic hydrogenation to methanol, saturated alkanes will be produced, and the purity of refined methanol will be reduced. Therefore, the separation of methanol from saturated alkanes is very important. The separation of methanol and saturated alkanes was studied in this work. The suitable solvent was screened by σ-profile analysis, interaction energy analysis, and extraction performance analysis. Finally, ethylene glycol was selected as the suitable solvent for the separation of methanol from saturated alkanes. The liquid–liquid equilibrium (LLE) data of {n-hexane, n-heptane, iso-octane, and n-nonane} + methanol + ethylene glycol were measured at 303.2 K and 101.3 kPa, respectively. The extraction performance of ethylene glycol was evaluated by distribution constant (D) and separation factor (S). In the meantime, LLE data were regressed using the nonrandom two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) models to obtain the regression parameter values. The root-mean-square deviation (RMSD) of the NRTL and UNIQUAC models were less than 0.0047 and 0.0044, respectively.