Correlation of phase equilibria by new activity coefficient model

Iwai, Yoshio; Seki, Ryosuke; Tanaka, Yoshihiro

doi:10.1016/j.fluid.2019.01.023

Cited by 9 publications

(5 citation statements)

References 42 publications

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“…Based on the UNIFAC method, the calculated activity coefficient has been listed in Table S2 (Supporting Information), which has been found to decrease with concentration. In addition, the values, ranging from 10 to 28 ( x = 0.005–0.02), fall well with the range of that from previous studies, such as 14–15 for an unknown component in 1,4-butanediol, while x varies from 0 to 0.01 around 12–40 for ethanol in solvent mixture and 16 for mole fraction of palmitic acid as 0.005 in methanol …”

Section: Resultssupporting

confidence: 87%

Primary Nucleation of Benzoic Acid in Aqueous Ethanol Solution

Zhao

Hou²,

Kamaraju³

et al. 2019

Ind. Eng. Chem. Res.

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The knowledge of crystallization kinetics, especially crystal nucleation, is crucial for crystallization process design and control. In the present paper, the primary nucleation kinetics of benzoic acid in water−ethanol solution was estimated from induction time measurements, where focused beam reflectance measurement was utilized to detect the onset point of nucleation. As a result, the induction times have been found to decrease with increasing mass fraction of water under the same supersaturation. These data were then used to determine the interfacial energy together with critical size and activation energy for nucleation based on classical nucleation theory. The resulting interfacial energy differed from 1.83 to 6.46 mJ/m 2 at various solvent compositions. Also, it has been demonstrated that the interfacial energy increased with increasing water mass fraction, which finally caused the increase of the critical size and activation energy for nucleation, suggesting significant effects of water mass fraction on nucleation kinetics.

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Section: Resultssupporting

confidence: 87%

Primary Nucleation of Benzoic Acid in Aqueous Ethanol Solution

Zhao

Hou²,

Kamaraju³

et al. 2019

Ind. Eng. Chem. Res.

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“…The combinatorial term Equation ( 7) of the UNIQUAC model is used to replace the combinatorial term in Equation (6).…”

Section: Activity Coefficient Model Determinationmentioning

confidence: 99%

“…Favorable results were obtained by predicting the phase equilibrium behavior of six groups of binary systems, such as isopropanol-water, over a wide temperature range and pressure range. Iwai [5,6] (2018, 2019) proposed a new activity coefficient model combining the HV mixing rule and the Peng-Robinson(PR) equation of state. It was also demonstrated that the model came to have improved accuracy in predicting the VLE of hydrocarbon-alcohol systems.…”

Section: Introductionmentioning

confidence: 99%

Equation of State Associated with Activity Coefficient Model Based on Elements and Chemical Bonds

Niu

et al. 2023

Processes

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A new element- and chemical bond-dependent GE-EoS model(SRK-UNICAC) is proposed to consider the deviation of the vapor and liquid phases from the ideal state. The SRK-UNICAC model combines the UNICAC model and the SRK cubic equation of state. It uses the original interaction parameters of the UNICAC model and uses this model to calculate the GE. The SRK-UNICAC model predicted vapor-liquid equilibria for 87 binary systems under low- and medium-pressure conditions, 12 binary systems under high-pressure conditions, and 14 ternary systems; a comparison of the predictions with five other activity coefficient models were also made. The new model predicted the vapor-phase fraction and bubble-point pressure, and temperature for the binary system at high pressure, with a mean relative error of 3.75% and 6.58%, respectively. The mean relative errors of vapor-phase fraction and bubble-point temperature or bubble-point pressure for ternary vapor–liquid phase equilibrium were 6.50%, 4.76%, and 2.25%. The SRK-UNICAC model is more accurate in predicting the vapor–liquid phase equilibrium of high-pressure, non-polar, and polar mixtures and has a simpler and wider range of prediction processes. It can therefore be applied to the prediction of vapor–liquid equilibrium.

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“…Nevertheless, the purely predictive modelling even offered by this model, even for complex systems such as those studied in this work, encouraged us to present a brand-new result for COSMO-SAC prediction of IDAC in DESs based on zinc chloride. Although COSMO-based modelling has already been successfully used to predict IDACs of solvents in ionic liquids and DESs, [19][20][21][22][23][24] it has not yet been used in zinc-based solvents.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic Properties, Activity Coefficients at Infinite Dilution and Cosmo‐SAC Modelling of Deep Eutectic Solvents at Different Temperatures

et al. 2023

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A deep understanding of the solute‐ deep eutectic solvent (DESs) interactions is required for an appropriate selection of DESs as absorption media in the extraction of binary mixtures. As a result, these studies are done to evaluate the values of the activity coefficients at infinite dilution ( ), allowing us to define and understand the nature of these intermolecular interactions comprising DES mixtures with volatile organic solvents at different temperatures using gas liquid chromatography technique to determine the for 34 solutes in DESs [zinc chloride+acetic or phosphoric acid] prepared at 1 : 2 molar ratio for the temperature range (313.15–353.15) K. The thermal stability of the prepared DESs was determined by a thermogravimetric analyser. Excess thermodynamic parameters [partial molar excess enthalpies and Gibbs free energies ] were derived from the data. The selectivity and capacity values for the industrial separations were calculated and compared with the literature values of other DESs, ionic liquids, and sulfolane to assess the suitability of the investigated DESs for possible applications as extracting solvents. The selectivity and capacity values are high and therefore, [zinc chloride+acetic or phosphoric acid] can be used as a potential solvent to replace the currently used conventional solvents in the separation of the selected azeotropes. COSMO‐SAC predictions were qualitatively in very good agreement with the experimental data.

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Correlation of phase equilibria by new activity coefficient model

Cited by 9 publications

References 42 publications

Primary Nucleation of Benzoic Acid in Aqueous Ethanol Solution

Primary Nucleation of Benzoic Acid in Aqueous Ethanol Solution

Equation of State Associated with Activity Coefficient Model Based on Elements and Chemical Bonds

Thermodynamic Properties, Activity Coefficients at Infinite Dilution and Cosmo‐SAC Modelling of Deep Eutectic Solvents at Different Temperatures

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