FUEL
·
2024
·
IF 6.7
Yuqing Wang,Tao Ge,Chuanchuan Cai,Jingyao Xu
Screening suitable ionic liquids（ILs） for removing organic sulfur compounds from coal and discovering new, effective and environmentally friendly coal desulfurization additives is crucial. The solubility properties (SP) of six organic sulfur model compounds (OSMCs) in imidazole ILs were calculated based on the COSMO-SAC model. The results showed that 2-thiophenecarboxylic acid and 2-aminophenyl phenyl sulfone exhibited favorable solubility properties in certain ILs. The solubility properties of partial imidazole ILs consisting of [Cl] - were significantly better than other anions. Through the σ -profiles analysis of ILs anions, cations and OSMCs, it showed that [Cl]- had a higher tendency to be hydrogen bond acceptor than other anions. The polar groups in OSMCs increased the hydrogen bond donor or acceptor sites for interactions with ILs, while extended the optional range of ILs for hydrogen bond interactions with OSMCs. The extraction efficiencies of 2-thiophenecarboxylic acid by ILs were above 25%, with [DMIM][Cl] displaying the highest efficiency at 47.5%. Meanwhile, [DMIM][Cl] was the most effective extractant for removing all OSMCs except benzothiophene, which was basically consistent with the calculation results. Electrostatic potential analysis was used to obtain the sites where OSMCs are the most likely to form hydrogen bond interactions with [DMIM][Cl]. And characterization of hydrogen bond formation between ILs and OSMCs was obtained by FTIR analysis. The hydrogen bond formed by p-thiocresol with [DMIM][Cl] is weak, and the hydrogen bonds formed by 2-thiophenecarboxylic acid, 2-aminophenyl phenyl sulfone with [DMIM][Cl] are relatively strong. The analysis of intermolecular hydrogen bond interactions verified the mechanism underlying the excellent extraction performance for specific OSMCs by the selected ILs.
研究领域:
化学工程
·
环境科学
✓ 已验证
DOI
高影响因子
Separations
·
2024
·Vol. 11
·期 1
·36
·
IF 2.5
Yea-Rok Park,Bong-Seop Lee
Gallic acid, known for its biological activity contributing to human health, including antioxidant, anti-inflammatory, anticancer, and antimutagenic properties, was the focus of this study. The solubility of gallic acid was experimentally measured in pure and mixed solvents of water, ethanol, and acetic acid and predicted using the COSMO-SAC model and the Hansen solubility parameter. The Hansen solubility parameter method predicted a higher solubility of gallic acid in pure water than in pure ethanol, and in a mixed solvent, it predicted the maximum solubility at 80% water content, showing different results from the experimental data trends. However, using the molar volume obtained from COSMO calculations resulted in a tendency that matched the experimental results. The results revealed higher solubility in ethanol compared to water, with the solubility in mixed solvent falling within the range between them. Using the same method, the Hansen solubility parameter obtained was applied to acetic acid/water and acetic acid/ethanol mixtures, and similar trends were observed compared to experimental data. In particular, gallic acid in the acetic acid/water mixture solvent exhibited maximum solubility, and this phenomenon was well-predicted. As the temperature increased, solubility in both pure and mixed solvents also increased. While the COSMO-SAC model effectively captured this trend, the predicted solubility values were slightly lower than the experimental data. The solubility trends depending on solvent types were confirmed by comparing the σ-profiles of each compound. The σ-profile of gallic acid closely resembled that of ethanol, and this result led to higher solubility than water and acetic acid. The maximum solubility in ethanol/water and acetic acid/water mixed solvents could be anticipated when two solvents with significant differences in their σ-profiles are mixed in an appropriate ratio.
研究领域:
药理学
·
化学
✓ 已验证
产品关联
DOI
高影响因子
Journal of Environmental Chemical Engineering
·
2023
·
IF 7.7
Yanli Zhang,Ke Xue,Huiyuan Li,Shuyi Lian,Chunyang Han,Zhaoyou Zhu,Yanyue Lu,Jianguang Qi,Yinglong Wang
Petroleum wastewater contains large amounts of methyl tert-butyl ether (MTBE) and ethanol azeotropes . Efficiently and cleanly separating these azeotropes while conserving energy and reducing the emission of petroleum wastewater is an urgent problem that needs to be solved. In this work, the process of extracting MTBE from petroleum wastewater with water and ionic liquids (ILs) mixed extractant was clarified, and a complete method of evaluating the extraction performance based on the COSMO-SAC model, liquid-liquid extraction measurement, and micro-scale analysis mechanism is proposed. The COSMO-SAC model was used to determine organic solvents and ILs with the best extraction performance from among more than 250 ILs. A mixed solvent of water and the IL 1-ethyl-2,3-dimethylimidazolium ethylsulfate ([EMMIM][EtSO 4 ]) at different molar ratios was selected for the liquid-liquid extraction experiment. It was found that the distribution coefficients and selectivity were maximum when the molar ratio of [EMMIM][EtSO 4 ] to water was 1:2. Combined with molecular dynamics simulations and quantum chemical calculations, the interaction mechanisms of different solvents with MTBE and ethanol were revealed on the micro-level. This work provides a prototype for the high-efficiency extraction of MTBE from petroleum wastewater using a new mixed solvent of ILs and water, and it provides an application prospect for the efficient and green recycling of MTBE.
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
ACS Omega
·
2025
·
IF 4.3
Zixi Wu,Chunxiang Huang,Leyi Li,Jinxiang Cao,Yingjie Liu,Qing Ye,Jinlong Li
The paper presents experimentally determined solubility results of lithium bromide in ionic liquid + water and assesses the effect of the addition of ionic liquids (ILs) on the solubility of lithium bromide (LiBr) in water. The solubility of LiBr in pure water has been determined and compared to the literature data. It is known that LiBr aqueous solutions are widely used as working fluids in low-temperature thermal energy recovery systems. However, the aqueous LiBr solution is easy to crystallize, which could cause equipment corrosion. One of the possibilities for improving the properties of the H2O/LiBr refrigerant system is the use of an additive to increase the solubility of LiBr in water. Three ILs were selected as an additive: 1-ethyl-3-methylimidazolium acetate ([EMIM][OAc]), 1-ethyl-3-methylimidazolium bromide ([EMIM]Br), and 1-butyl-3-methylimidazolium bromide ([BMIM]Br). In this study, new empirical parameters for the calculation of LiBr solubility in water were provided. A reasonable prediction of phase equilibrium data is made using the COSMO-SAC model. The NRTL equation is also calculated. The maximum deviation of COSMO-SAC is 7.56%, and the deviation of the other calculations is less than 2%. These experimental and theoretical findings offer valuable insights into the selection and optimization of working fluids in absorption cycle systems.
研究领域:
化学工程
·
热力学
·
材料科学
·
物理化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
ENERGY & FUELS
·
2017
·
IF 3.091
Shoutao Ma,Qiang Yu,Yafei Hou,Jinfang Li,Yuan Li,Zhanhua Ma,Lanyi Sun
Coal tar is a byproduct of low temperature coal carbonization. The separation of the compounds has great significance since its main component is the mixture of phenols and hydrocarbons. In this paper, the separation of specific phenolic compounds from model coal tar (phenols + hexane) was studied. The solvent was screened by empirical analysis, the universal quasichemical functional group activity coefficient (UNIFAC), and conductor-like screening model COSMO-SAC (segment activity coefficient). COSMO-SAC was used to calculate the capacity, selectivity, and performance index of solvents. Finally, the monoethanolamine (MEA) was selected as the solvent to extract the phenols. The liquid–liquid equilibrium for the ternary mixture of phenols + hexane + MEA was measured at 303.15 K and 323.15 K under atmospheric pressure, and the results showed that MEA provided a high distribution coefficient, efficiency, and selectivity for phenols. Meanwhile, the extraction process of phenols was simulated based on the nonrandom two-liquid (NRTL) model, for which binary interaction parameters were obtained through calculations of phase equilibrium. The results showed that the purity of phenols can achieve more than 99.5 wt % using MEA as a solvent.
研究领域:
化学工程
·
分离科学
·
热力学
·
燃料化学
·
环境化工
✓ 已验证
DOI
高影响因子
CHEMICAL ENGINEERING SCIENCE
·
2025
·
IF 4.3
Hongwei Kang,Qingzhi Lv,Guoxuan Li,Zhigang Lei
Investigating the volatility of inorganic salts during distillation is essential for optimizing the distillation process of salt-containing solutions for the purification of electronic-grade chemicals, lithium extraction from salt lakes, and seawater desalination. This study proposes a new theory of the distillation salt effect: when inorganic salts are dissolved in a solid form at atmospheric pressure, they exhibit volatility in that solution. Atmospheric distillation experiments. These experiments confirmed the volatility of the inorganic salts in the solution and provided vapor–liquid equilibrium (VLE) data for each salt’s aqueous solution. Finally, a method for predicting the VLE behavior of inorganic salt solutions was developed using a combination of molecular dynamics (MD) simulations, quantum chemical (QC) calculations, and the conductor-like screening model-Segment Activity Coefficient (COSMO-SAC) model. This method successfully predicted the VLE behavior of LiCl, NaCl, and KCl aqueous solutions at low salt concentrations ( x s < 0.05), the predicted values aligned well with the experimental data.
研究领域:
化学工程
·
物理化学
·
热力学
·
计算化学
·
分离过程
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING JOURNAL
·
2025
·
IF 13.2
Wenxuan Zhao,Ying Xu,Wenna Liu,Xiang Wang,Zhaoyou Zhu,Yinglong Wang,Peizhe Cui,Guoxuan Li
Imidazolium-based ionic liquids (ILs) were explored for the first time to capture C4 alcohol aldehyde isomer VOCs. The suitable IL was screened with viscosity, solubility, and selectivity as indicators by COSMO-SAC model. The absorption experiment showed that [BMIM][TFO] had excellent absorption capacity compared with [EMIM][TFO], and the average absorption rate was increased by 3.51 %. Quantum chemical analysis and molecular dynamics simulations have clarified the dual interaction mechanism of the process, that is, the cation binds to the alcohol/aldehyde through van der Waals force and hydrogen bond, while the anion interacts with the aldehyde through van der Waals force. The process simulation shows that using [BMIM][TFO] can reduce the amount of absorbent by 26.26 % compared with [EMIM][TFO] absorbent. This work provides a theoretical basis for the design and process optimization of C4 alcohol and aldehyde isomers VOCs capture absorbents and expands the application range of ILs in chemical waste gas treatment.
研究领域:
化学工程
·
环境科学
·
物理化学
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
Journal of Cleaner Production
·
2023
·
IF 11.1
Lu Huang,Yingjie Guo,Tianqi Jin,Ke Yan,Xianglin Liu,Shuyang He,Lin Li,Ye Gong,Junyi Ma,Hang Yu,Zhoumin Lu,Yupeng Liu,Wuzi Dong,Fangxia Yang
Triterpene acids (TTAs) have promising applications in functional food, medicine and other fields. Here, ultrasonic-assisted hydrophobic deep eutectic solvent (HDES) extraction was employed to gain TTAs from loquat leaves. Combining COSMO-SAC model prediction with experimental verification，the HDES, composed of thymol and benzyl alcohol (molar ratio 2:1), was proved to have the highest extraction ability for TTAs. The preliminarily optimized extraction conditions were solid to solvent ratio 1:10 (g/g), temperature 60 °C and extraction time 60 min. Under these conditions, the extraction yield of ursolic acid (the main component of loquat leaf TTAs) was 17.769 ± 0.799 mg/g dry loquat leaf. HDES and TTAs were recovered from HDES extracting solution via gradient elution (60% and 80% ethanol aqueous solution, respectively) based on C18 reverse-phase silica gel column chromatography under low pressure (0.5 MPa). Recovered HDES could be reused for extracting TTAs from loquat leaves directly and had a similar extraction performance compared to fresh HDES. The purity of the obtained crude TTAs sample was 81.18% based on the total contents of maslinic acid (MA), corosolic acid (CA), oleanolic acid (OA) and ursolic acid (UA), with a mass ratio of 11:26:10:53. Crude TTAs sample was further separated by C18 reverse-phase silica gel column chromatography using 80% ethanol aqueous solution as mobile phase under high pressure (15 Mpa). By this mean, CA sample with 69.30% purity (MA to CA mass ratio 7:18) and UA sample with 93.94% purity (OA to UA mass ratio 4:21) were obtained. The in vitro antioxidant ability order of the attained TTAs samples was CA sample > crude TTAs sample > UA sample. This study laid a good scientific basis for applying HDES and C18 reverse-phase silica gel column chromatography in the bioactive component extraction and separation fields. It also provided theoretical basis and technical support for obtainment and utilization of high-purity loquat leaf TTAs in the fields of medicine, functional food, cosmetics and so on.
研究领域:
药学
·
食品科学
·
分析化学
·
生物技术
✓ 已验证
产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2022
·
IF 9.136
Jianguang Qi,Yajuan Qu,Mengjin Zhou,Zihao Su,Xiaoying Zhang,Ranran Wei,Ke Xue,Zhaoyou Zhu,Fanqing Meng,Yinglong Wang
Deep eutectic solvents (DESs) exhibit good separation performance as extractants in extractive distillation. In this study, choline chloride (ChCl)-based and tetrabutylammonium bromide (TBAB)-based DESs were prepared using ChCl and TBAB as hydrogen bond acceptors (HBAs) and urea, glycerol (G), malonic acid (MA), and levulinic acid (LA) as hydrogen bond donors (HBDs). Based on the COSMO-SAC model, the possibility of separating the binary azeotropes of methanol (MeOH) and dimethyl carbonate (DMC) using five DESs was verified. The binary azeotropes of MeOH and DMC were separated by extractive distillation using five DESs, and their separation performance was investigated. The experimental results revealed that ChCl-urea had the best separation effect on the binary azeotropes MeOH and DMC. The macroscopic separation phenomenon and microscopic molecular mechanisms were studied systematically. The interaction of the DESs with MeOH and DMC was investigated at the molecular level by quantum chemical (QC) calculations, and the important role of the hydrogen bond of the DESs in extractive distillation was revealed. The experimental and QC results demonstrate that DESs have a significant effect on the intermolecular forces and can effectively separate azeotropes.
研究领域:
化学工程
·
物理化学
·
分离科学
✓ 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）