Measurement of infinite dilution partition coefficients of isomeric benzene derivatives in [bmim][Tf2N]-CO2 biphasic system and correlation with the ePC-SAFT equation of state

Hiraga, Yuya; Satō, Yoshiyuki; Smith, Richard L.

doi:10.1016/j.fluid.2015.10.042

Cited by 5 publications

(4 citation statements)

References 43 publications

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“…The parameters can be calculated by using correlating pure-component data, commonly vapor pressure and liquid density data. In some cases, these data are not available, and thus other data such as saturated liquid density, mean ionic activity coefficient, liquid density data, and p ρ T data ,,− are used. In this work, the experimental p ρ T data of the solvents and the following objective function were used to obtain the parameters. where N p is the number of experimental data points.…”

Section: Resultsmentioning

confidence: 99%

Experimental High-Temperature, High-Pressure Density Measurement and Perturbed-Chain Statistical Associating Fluid Theory Modeling of Dimethyl Sulfoxide, Isoamyl Acetate, and Benzyl Alcohol

2019

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Experimental high-temperature, high-pressure (HTHP) density of three solvents including dimethyl sulfoxide, benzyl alcohol, and isoamyl acetate was measured at temperatures of 293.15–473.15 K and pressures up to 35–37.5 MPa. The density was measured with an Anton Paar density meter (DMA HP) at 20 K and 2.5 MPa intervals. The calibration fluids were water and benzene. The combined expanded uncertainty of density taking into account the device specification and the impurities of the materials was 1 kg·m–3 (0.95 level of confidence). The experimental density data were correlated with the Tait and new modified Tait equations. The thermal expansion coefficient (α p ) and isothermal compressibility (κ T ) were calculated with the new modified Tait equations. Moreover, the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state was used to model the density data at HTHP. In most cases, the PC-SAFT parameters are obtained from saturated vapor pressure and liquid phase density; however, these parameters were calculated from the density at HTHP in the present study. Regarding these parameters, thermodynamic properties such as the thermal expansion coefficient (α p ), isothermal compressibility (κ T ), isobaric heat capacity (C P ), and speed of sound (u) were calculated. Acceptable agreement between the results with experimental data demonstrated the accuracy of modeling with the obtained parameters.

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Section: Resultsmentioning

confidence: 99%

Experimental High-Temperature, High-Pressure Density Measurement and Perturbed-Chain Statistical Associating Fluid Theory Modeling of Dimethyl Sulfoxide, Isoamyl Acetate, and Benzyl Alcohol

2019

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“…Generally, PC-SAFT molecular parameters are obtained from vapor pressure and liquid density data . In the lack of vapor pressure and liquid density data, the PC-SAFT parameters can be calculated from P ρ T data. , In this work PC-SAFT parameters for ILs have been selected from the reported data by Chen et al and Curras et al Also, the PC-SAFT parameters of DMF and DMA are calculated from the experimental P ρ T data obtained in our laboratory …”

Section: Pc-saft Modelingmentioning

confidence: 99%

“…51 In the lack of vapor pressure and liquid density data, the PC-SAFT parameters can be calculated from PρT data. 18,52 In this work PC-SAFT parameters for ILs have been selected from the reported data by Chen et al 18 and Curras et al 11 Also, the PC-SAFT parameters of DMF and DMA are calculated from the experimental PρT data obtained in our laboratory. 53 The binary interaction parameters, k ij , included in the PC-SAFT equation were determined by minimizing the following objective function (OF)…”

Section: Pc-saft Modelingmentioning

confidence: 99%

Density and Speed of Sound of Binary Mixtures of Ionic Liquid 1-Ethyl-3-methylimidazolium Tetrafluoroborate,N,N-Dimethylformamide, andN,N-Dimethylacetamide at Temperature Range of 293.15–343.15 K: Measurement and PC-SAFT Modeling

Zarei

Keley

2017

J. Chem. Eng. Data

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Density, ρ, and speed of sound, u, were measured for two binary mixtures, 1-ethyl-3-methylimidazolium tetrafluoroborate (1) + N,N-dimethylformamide (2) and 1-ethyl-3-methylimidazolium tetrafluoroborate (1) + N,N-dimethylacetamide (2), over the entire range of compositions at T = 293.15–343.15 K in 5 K intervals using an Anton Paar density and sound velocity analyzer (DSA 5000). Also excess molar volume, V m E, isentropic compressibility, k s, and isentropic compressibility deviation, Δk s, were calculated. For these two binary mixtures, the V m E values were negative in x 1 = 0.1–0.8, they were positive in x 1 ≥ 0.8, and they became more negative with increase in the temperature from 293.15 to 343.15 K. For both systems, the most negative V m E values were observed in the region of x 1 = 0.5. The V m E values were fitted to the Redlich–Kister polynomial equation. The perturbed chain statistical associating fluid theory (PC-SAFT) was also employed in order to correlate the densities of the binary mixtures at the temperature range of 293.15–343.15 K. The results obtained were in good agreement with the experimental data.

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“…In this work, we considered and compared both Approach 1 and Approach 2 within PC-SAFT, as comparative studies of these approaches are scarce. ,, We denote the original PC-SAFT approach without the electrostatic term (i.e., eq ), assuming an IL pair as a single electroneutral supermolecule that exhibits both dispersion and association (HB) interactions, as “PCS-1”. The ePC-SAFT approach with a elec (i.e., eq ), assuming the counterions as two separate species exhibiting dispersion and electrostatic interactions, is denoted “PCS-2”.…”

Section: Methodsmentioning

confidence: 99%

Predicting the Thermodynamics of Ionic Liquids: What to Expect from PC-SAFT and COSMO-RS?

Jiřiště

Klajmon

2022

J. Phys. Chem. B

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Two popular thermodynamic modeling frameworks, namely, the PC-SAFT equation of state and the COSMO-RS model, are benchmarked for their performance in predicting the thermodynamic properties of pure ionic liquids (ILs) and the solubility of CO2 in ILs. The ultimate goal is to provide an illustration of what to expect from these frameworks when applied to ILs in a purely predictive way with established parametrization approaches, since the literature generally lacks their mutual comparisons. Two different modeling approaches with respect to the description of the molecular structure of ILs are tested within both models: a cation–anion pair as (i) a single electroneutral supermolecule and (ii) a pair of separately modeled counterions (ion-based approach). In general, we illustrate that special attention should be paid when estimating unknown thermodynamic data of ILs even with these two progressive thermodynamic frameworks. For both PC-SAFT and COSMO-RS, the supermolecule approach generally yields better results for the vapor pressure and the vaporization enthalpy of pure ILs, while the ion-based approach is found to be more suitable for the solubility of CO2. In spite of some shortcomings, COSMO-RS with the supermolecule approach shows the best overall predictive capabilities for the studied properties. The ion-based strategy within both models has significant limitations in the case of the vaporization properties of ILs. In COSMO-RS, these limitations can, to a certain extent, be surpassed by additional quantum mechanical calculations of the ion pairing in the gas phase, while the ion-based PC-SAFT approach still needs a sophisticated improvement to be developed. As an initiating point, we explore one possible and simple route considering a high degree of cross associations between the counterions in the gas phase.

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Measurement of infinite dilution partition coefficients of isomeric benzene derivatives in [bmim][Tf2N]-CO2 biphasic system and correlation with the ePC-SAFT equation of state

Cited by 5 publications

References 43 publications

Experimental High-Temperature, High-Pressure Density Measurement and Perturbed-Chain Statistical Associating Fluid Theory Modeling of Dimethyl Sulfoxide, Isoamyl Acetate, and Benzyl Alcohol

Experimental High-Temperature, High-Pressure Density Measurement and Perturbed-Chain Statistical Associating Fluid Theory Modeling of Dimethyl Sulfoxide, Isoamyl Acetate, and Benzyl Alcohol

Density and Speed of Sound of Binary Mixtures of Ionic Liquid 1-Ethyl-3-methylimidazolium Tetrafluoroborate,N,N-Dimethylformamide, andN,N-Dimethylacetamide at Temperature Range of 293.15–343.15 K: Measurement and PC-SAFT Modeling

Predicting the Thermodynamics of Ionic Liquids: What to Expect from PC-SAFT and COSMO-RS?

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