FUEL
·
2024
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IF 6.7
Weikang Gao,Chuanlei Liu,Yuxiang Chen,Guanchu Guo,Hao Wang,Fengjing Yang,Hao Jiang,Qiyue Zhao,Qiumin Wu,Benxian Shen,Hui Sun
The separation of aromatic hydrocarbons from petroleum fractions is of great significance for both the quality upgrading of products and value-added utilization of aromatic compounds. However, the separation of polycyclic aromatic hydrocarbons (PAHs) and their derivatives from diesel remains challenging because of their lower solubility and selectivity as compared to the monocyclic aromatic compounds. In this work, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][TF 2 N]) was screened from 320 ionic liquid (IL) candidates through solvent capacity predication using COSMO-RS method. Liquid-liquid equilibrium experiments were carried out using a series of tetralin/n-decane mixtures with different tetralin concentrations to evaluate the extraction performance of several solvents. The results indicate that [EMIM][TF 2 N] has high selectivity up to 95.73 for tetralin over n-decane, which is 4.5 and 3.9 times higher than that of dimethyl sulfoxide and sulfolane. During five regeneration cycles, the [EMIM][TF 2 N] exhibits consistent extraction performance and nearly complete recovery. Molecular polarity index (MPI) analysis indicates that tetralin has larger dissolving affinity to solvents as compared to n-decane. Combined analyses of interaction energy, energy decomposition, and visualization of weak interaction reveal that the crucial role of weak hydrogen bond in dominating the complex solvent–solute interactions. Compared to n-decane, tetralin shows a stronger interaction with the solvents due to the existence of C-H···π and hydrogen bond interactions. The great difference in interaction energy between {[EMIM] + + tetralin} and {[EMIM] + + n-decane}, therefore, endows [EMIM][TF 2 N] with high selectivity for tetralin. Given the dominant role of cation, a IL , [CN1 = C2SCCS2(CC = C)C1][TF 2 N] having both high selectivity and high solvent capacity was subsequently explored using the cation generation method based on the SeqVAE model. Furthermore, present study proposes a strategy for the design of ILs for separation and other specific application circumstances.
研究领域:
化学工程
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2023
·
IF 8.6
Yu Zhang,Yanqiu Pan,Tao Zhang,Wei Wang,Xin Li
Ionic liquid (IL) as the extractant has shown an excellent performance in oil desulfurization. However, it is still a great challenge to select an appropriate IL that can simultaneously remove multiple sulfides from oils due to enormous ILs' quantities. In this work, an ILs' screening method based on the fuzzy comprehensive evaluation function and COSMO-RS method was developed for oil extraction desulfurization. Four typical aromatic thiophene sulfides – thiophene (TS), benzothiophene (BT), dibenzothiophene (DBT), and 4,6-dimethyldibenzothiophene (4,6-DMDBT) were considered as the removal targets, and n -heptane was chosen as the model oil. By this method, a single IL – 1-butyl-3-methylpyridinium dicyanamide ([BMPy][DCA]) was selected from 702 ILs for removing the four sulfides from n -heptane. Liquid-liquid equilibrium (LLE) data of n -heptane + TS/BT/DBT/4,6-DMDBT + [BMPy][DCA] systems at 298.15 K were measured and then correlated by the NRTL equation. A data processing method for LLE experimental indices, distribution coefficient and selectivity, was proposed for their crossed curves and different measuring ranges to facilitate the comparison of ILs' extraction performance. The comprehensive experimental indices based on this processing method were compared with the comprehensive predicted indices obtained by screening. The results showed a consistent trend between the two, and the excellent desulfurization performance of [BMPy][DCA] was confirmed. The separation mechanism was then analyzed through the quantum chemistry method. The results showed that the interactions of four sulfides with either n -heptane or [BMPy][DCA] both were the van der Waals interaction and steric effect. The [BMPy][DCA] could attract the sulfides more potently than the n -heptane, demonstrating the extraction's mechanism and characteristics. The stronger itself interactions of BT , DBT and 4,6-DMDBT as solid sulfides limited their solubility in liquid–liquid two phases. In addition, the decomposition of interaction energy showed that the attraction between the sulfides and the [BMPy][DCA] was dominated by dispersion, assisted by electrostatics, and equipped with a small amount of induction. The essence of repulsion between them was the exchange-repulsion.
研究领域:
化学工程
·
环境科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2021
·
IF 6.165
Qingguo Zhang,Sihan Feng,Xinyuan Zhang,Ying Wei
Two novel ionic-liquid-based binary mixture systems of N,N-diethyl-N-(2-methoxyethyl)- N -methylammonium tetrafluoroborate ([DEME][BF 4 ]), or N,N-diethyl- N -methyl-N-(2-methoxyethyl)ammonium bis(trifluoromethylsulfonyl)imide ([DEME][TFSI]) + γ-butyrolactone (GBL) are prepared over the whole concentration range (mole fraction from 0–1). Some important thermodynamic properties and parameters of the pure ILs and two systems were measured and calculated. The temperature dependences of the transport properties (viscosity and conductivity) were described by the Vogel–Fulcher–Tamman (VFT) equation. The excess molar volumes ( V E ) were obtained from the experimental densities and fitted to Redlich–Kister (R–K) polynomial equation. The DSC analysis, the shifts of the infrared (IR) spectrum, and COSMO–RS methodology based on DFT calculations were combined to explain the interaction information of GBL molecules and cations/anions of the selected systems. The stable optimized structures, interaction energies, and charge distributions were further obtained. Those maybe slight enlighten the application of similar mixture systems in future.
研究领域:
化学
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
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2022
·
IF 6.76
Weibin Cai,Haihan Wang,Q. Gary Yang,Tiankun Liu,Yujun Wang
Methyl isobutyl ketone (MIBK) and diisopropyl ether (DIPE) are two commonly used extractants in industry, but their efficiency in extracting phenols , especially polyhydroxyphenols, is low. In the work, a highly-efficient extractant was proposed to extract phenolic compounds, including polyhydroxyphenols. The interactions between three extractants, cyclohexanone (CYC), MIBK and DIPE, and phenols were analyzed by the COSMO-RS method and CYC shows stronger interactions with phenols than MIBK and DIPE. The results of Fourier-transform infrared spectroscopy (FTIR) show that strong hydrogen bonds are formed between CYC and phenolic compounds, in agreement with the results of the COSMO-RS method. The effects of concentration, temperature and pH values on the extractant performance were studied. Results showed that the performance of CYC is the best, followed by MIBK and DIPE, whose performance is the worst. As CYC was used as the extractant, the distribution coefficients of the three phenolic compounds, phenol, resorcinol and phloroglucinol, are 96.7, 47.8, 13.0, respectively. These values are 35%, 263%, and 160% larger than those of phenol, resorcinol and phloroglucinol, respectively, corresponding to MIBK. CYC is a highly-efficient extractant for the extraction of phenolic compounds, including polyhydroxyphenol.
研究领域:
化学工程
·
环境科学
·
分析化学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）