Thermodynamics and selectivity of separation based on activity coefficients at infinite dilution of various solutes in ionic liquid [HMMIM][BF4]

He, Zhuang-Zhuang; Zhai, Jian; Han, Mangui; Zhang, Miao; Yu, Ying; Zheng, Jiali; Jiao, Yu-Hai; Ge, Ming-Lan; Wu, Ruixiang

doi:10.1016/j.jct.2018.05.017

Cited by 17 publications

(4 citation statements)

References 32 publications

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“…B ii and B i 2 can be inferred from the basic parameters P c ij , T c ij , v c ij , Z c ij , and eccentricity factor ω ij in the literature equations. The eccentricity factors ω of the solutes and carrier gas, the saturated vapor pressure of solutes ( i ) in the temperature range of 313 to 353 K, and the critical parameters ( T c , P c , Z c , V c ) were obtained from the calculation data of Ge and co-workers. − …”

Section: Theorymentioning

confidence: 99%

Infinite Dilution Activity Coefficients and Gas–Liquid Partition Coefficients of Organic Compounds in Ionic Liquid 1-Butyl-2,3-dimethylimidazolium Thiocyanate: Measurements and LFER Calculations

Wang

et al. 2023

J. Chem. Eng. Data

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Infinite dilution activity coefficients (γ i ∞) of 31 organic solutes (alkanes, cycloalkanes, olefins, aromatics, chlorinated alkanes, alcohols, and other polar organic solutes) in the ionic liquid (IL) 1-butyl-2,3-dimethylimidazole thiocyanate ([BMMIM][SCN]) were determined by gas–liquid chromatographic (GLC) method in the temperature range of 313.15–353.15 K. The infinite dilution partial molar excess enthalpies (H̅ i E, ∞), entropies (T ref S̅ i E, ∞), and Gibbs free energies (G̅ i E, ∞) of the organic solutes at the reference temperature T = 298.15 K and the solubility parameters (δ3) of [BMMIM][SCN] were derived from γ i ∞. The gas–liquid partition coefficients (K L) of solutes at different temperatures were calculated by referring to the densities of [BMMIM][SCN]. The linear free energy relationship solvation model was used to fit the K L values, and the K L prediction model was obtained. The selectivity (S ij ∞) and capacity (k j ∞) of n-hexane (i)/benzene (j) and cyclohexane (i)/benzene (j) at infinite dilution at 323.15 K were calculated. The results were compared with the values of ILs with the thiocyanate anion in the literature.

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Section: Theorymentioning

confidence: 99%

Infinite Dilution Activity Coefficients and Gas–Liquid Partition Coefficients of Organic Compounds in Ionic Liquid 1-Butyl-2,3-dimethylimidazolium Thiocyanate: Measurements and LFER Calculations

Wang

et al. 2023

J. Chem. Eng. Data

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“…In order to evaluate the accuracy of COSMO‐RS prediction in selectivity of acetonitrile to ethanol at infinite dilution in various ILs, the root mean square error (RMSE) (Eqn 6) was employed in this work to compare the calculation value predicted by COSMO‐RS and the experimental value in the literature

RMSE = \sqrt{\frac{\sum_{i = 1}^{n} {((), S_{12, italicexp} - S_{12, italiccal})}^{2}}{n}}

where n is the total number of data employed, S exp and S cal are the selectivity at infinite dilution obtained by experiment and COSMO‐RS, respectively.…”

Section: Ionic Liquid Screenmentioning

confidence: 99%

“…47 In order to evaluate the accuracy of COSMO-RS prediction in selectivity of acetonitrile to ethanol at infinite dilution in various ILs, the root mean square error (RMSE) (Eqn 6) was employed in this work to compare the calculation value predicted by COSMO-RS and the experimental value in the literature. [48][49][50][51][52][53]…”

Section: Computational Detailsmentioning

confidence: 99%

COSMO‐RS based ionic liquid screening for the separation of acetonitrile and ethanol azeotropic mixture

Zhang

et al. 2020

J of Chemical Tech & Biotech

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BACKGROUND The selection of competent entrainer is very important for separating azeotrope systems by extractive distillation. Ionic liquids (ILs) are outstanding entrainers due to their excellent properties. However, it is time‐consuming to choose suitable ILs from the huge database of anions and cations. Herein, the selectivity and viscosity of ILs were combined as double standards to select suitable ILs for the separation of acetonitrile and ethanol mixture. RESULTS The selectivity and viscosity of 450 ILs (25 cations and 18 anions) were predicted based on Conductor‐like Screening Model for Real Solvents (COSMO‐RS). 1‐Butyl‐3‐methylimidazolium acetate [BMIM][Ac] was selected as a potential entrainer due to its higher selectivity and lower viscosity and [BMIM][Cl] was chosen as a comparison item as ILs with [Cl]− anion have separation performance next to [Ac]−‐based ILs. The vapor–liquid equilibrium (VLE) data of the acetonitrile + ethanol + ILs systems were determined at 101.3 kPa and correlated with the non‐random two‐liquid (NRTL) model. The result showed that the addition of the two ILs produced a salting‐out effect on acetonitrile and enhanced the relative volatility of acetonitrile to ethanol. Furthermore, [BMIM][Ac] exhibited better separation performance than [BMIM][Cl] and our previous reported ILs, which are consistent with the predicted results. The reduced density gradient (RDG) method indicated that hydrogen bonding dominated the interactions between ethanol and IL. CONCLUSION [BMIM][Ac] is a superior entrainer for the separation of acetonitrile–ethanol azeotrope. Compared to the previously studied ILs, there is a stronger hydrogen bond between ethanol and [BMIM][Ac]. This makes ethanol ‘bundled’ and acetonitrile more volatile, resulting in the superior separation performance of [BMIM][Ac]. © 2019 Society of Chemical Industry

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“…For the IL-based BTX absorption process, existing studies mainly focus on the measurement of the solubility parameters of BTX in BTX–IL mixture systems, and a few studies on the absorption process evaluation have been reported recently. For example, Ge and co-authors have determined the activity coefficients at infinite dilution for BTX in a series of ILs such as [OMMIM][BF 4 ], [PMIM][Br], [HMMIM][BF 4 ], [HMMIM][NTf 2 ], [MMIM][DMP], and [EMIM][DMP] by the gas–liquid chromatographic method, which can provide the basic thermodynamic data for the IL-based BTX absorption process. Castillo et al have measured the partition coefficients of toluene and dichloromethane in 23 hydrophobic ILs using a thermogravimetric microbalance.…”

Section: Introductionmentioning

confidence: 99%

Deciphering the Sustainability of an Ionic Liquid-Based BTX Harvesting Process from Energetic, Environmental, and Economic Perspectives

Ning

et al. 2021

ACS Sustainable Chem. Eng.

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1-Ethyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([EMIM][Tf2N]) ionic liquid as a novel absorbent has excellent performance in BTX absorption. However, compared with the traditional method using triethylene glycol (TEG), the sustainability of the former is unknown. Thus, to bridge the gap and give a comprehensive evaluation of its industrialization potential, a methodology-integrated energetic, economic, and environmental assessment was employed. The assessment results show that the heating and cooling energy consumptions of the TEG process are 1.08 and 0.74 times higher than those of the [EMIM][Tf2N] process, respectively. But through heat integration, 5% hot and 3.4% cold utilities can be saved for the [EMIM][Tf2N] process. In terms of economic performance, the total annual costs for TEG and [EMIM][Tf2N] processes are 0.6111 and 0.4841 M$/year, respectively, and the latter is 26.3% lower than the former. As for the environmental assessment, the results indicated that compared with the TEG scenario, the [EMIM][Tf2N] scenario without absorbent recovery presented higher environmental burdens in all categories, and the largest difference lies in acidification, for which the latter is 42 times that of the former. However, when considering the absorbent recovery, the results are contradictory. Thus, the comprehensive assessment methodology proved that the [EMIM][Tf2N]-based BTX absorption process is sustainable and can be a potential industrialization technology.

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Thermodynamics and selectivity of separation based on activity coefficients at infinite dilution of various solutes in ionic liquid [HMMIM][BF4]

Cited by 17 publications

References 32 publications

Infinite Dilution Activity Coefficients and Gas–Liquid Partition Coefficients of Organic Compounds in Ionic Liquid 1-Butyl-2,3-dimethylimidazolium Thiocyanate: Measurements and LFER Calculations

Infinite Dilution Activity Coefficients and Gas–Liquid Partition Coefficients of Organic Compounds in Ionic Liquid 1-Butyl-2,3-dimethylimidazolium Thiocyanate: Measurements and LFER Calculations

COSMO‐RS based ionic liquid screening for the separation of acetonitrile and ethanol azeotropic mixture

Deciphering the Sustainability of an Ionic Liquid-Based BTX Harvesting Process from Energetic, Environmental, and Economic Perspectives

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