JOURNAL OF MOLECULAR LIQUIDS
·
2024
·
IF 5.3
Wen-bo Zhao,Wen-shuo Zhang,Jun Shen,Yu-gao Wang,Yan-xia Niu
The high-temperature coal tar wash oil contains two valuable components, namely, quinoline and 2-methylnaphthalene. These two components are challenging to separate during the deep processing. To address this issue, the COSMO-RS (Conductor-like Screening Mode for Real Solvent) model was utilized to identify them as a potential deep eutectic solvents (DESs) extractant. Based on the calculated infinite dilution activity coefficient, the performance indexes of DESs , including selectivity, solubility, and performance index were determined and utilized to identify high-performance extractants for the quinoline/2-methylnaphthalene system. Finally five DESs were selected based on these indexes, they are DES1 formed by Choline chloride: propionic acid with the molar ratio of 1:1, similarly, DES2 is Choline chloride:oxalic acid of 1:1, DES3 Tetraethylammonium chloride:propionic acid of 1:1, DES4 Tetraethylammonium bromide:itaconic acid of 1:2 and DES5 Tetraethylammonium bromide:propionic acid of 1:2. The liquid–liquid phase equilibrium experiments of the aforementioned five DESs at different temperatures (30 ℃, 40 ℃, and 50 ℃) under atmospheric pressure were conducted. The results showed that five kinds of DESs had good extraction effect on quinoline. The DESs formed by choline chloride and anhydrous oxalic acid had the best extraction effect. The quantum chemical single-molecule optimization of different HBDs and HBAs in DESs, intermolecular interaction energy analysis and independent gradient modeling shows that it is mainly induced by the formation of shared electron pairs by providing empty orbitals from DESs and lone pair of electrons from the quinoline molecule, and the main force is the weak hydrogen bonding force.
研究领域:
化学工程
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材料科学
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产品关联
DOI
高影响因子
Green Energy & Environment
·
2020
·
IF 6.395
Chenhao Jiang,Hongye Cheng,Zexian Qin,Ruizhuan Wang,Lifang Chen,Chen Yang,Zhiwen Qi,Xiucai Liu
1,5-Pentanediamine (PDA) produced by biological fermentation becomes popular, but the separation of PDA from the broth is a typical difficult problem. In this work, the performance of 200 ionic liquids (ILs), formed by combining 25 cations and 8 anions, in the extraction of PDA from aqueous solution were evaluated using COSMO-RS model. The extraction mechanism was investigated with the help of σ-profile and interaction energy analyses. Both the cation and anion have impacts on the extraction efficiency, where cation mainly influences the interaction of IL with PDA and anion affects the hydrophobicity of IL. The IL composed of long alkyl-chain in cation and the anion of [PF 6 ] - or [TF 2 N] - , which has the σ-profile more likely distributed in the nonpolar region but less distributed in the polar region, is favorable for extraction. The experimental liquid–liquid equilibrium demonstrated the effects of cation and anion on extraction performance, which validated the reliability of COSMO-RS model in IL screening for PDA extraction. The IL [IM-1,8][PF 6 ] could serve as a promising extractant for the downstream separation process of the biological production of PDA.
研究领域:
化学工程
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生物技术
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分离科学
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产品关联
DOI
高影响因子
Chemical Engineering and Processing-Process Intensification
·
2018
·
IF 2.826
Hongye Cheng,Chongyang Liu,Jingjing Zhang,Lifang Chen,Bingjian Zhang,Zhiwen Qi
Screening deep eutectic solvent (DES) is significant for separation process, due to its large number of potential combinations. In this work, 49 DESs were screened for the extractive desulfurization based on the COSMO-RS model. The distribution coefficient, selectivity, and performance index were derived from the mass-based liquid–liquid equilibrium of DES involved systems. DES TBPB:DMF(1:3) showed the highest performance index and was screened as the extractive solvent. Its performance was interpreted from the analysis of its σ -profile and σ -potential, and its desulfurization ratio can reach up to 82.1%, determined by experiment, when the initial sulfur content in the model fuel was 500 ppm. After 3 stages of extraction, the sulfur content was remarkably reduced to <10 ppm. The desulfurization ratio kept almost constant after 5 regeneration cycles, indicating its excellent reusability.
研究领域:
化学工程
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环境科学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2016
·
IF 2.74
Zhen Song,Qian Zeng,Jinwei Zhang,Hongye Cheng,Lifang Chen,Zhiwen Qi
When applying ionic liquids (ILs) in extractive and oxidative desulfurization of fuel oils, the potential solubility of IL in fuel phase is an important concern whereas research particularly on this issue is still scarce. In this work, COSMO-RS was first employed to predict the solubilities of 220 imidazolium-based ILs (11 cations and 20 anions) in 7 model fuel hydrocarbons (namely, n -hexane, n -heptane, n -octane, i -octane, cyclohexane , benzene and toluene), which cover different characters of ILs and hydrocarbons. To understand the effect of IL and hydrocarbon on the IL-in-hydrocarbon solubility, different types of molecular interactions between IL and hydrocarbon were further analyzed from COSMO-RS point of view. Finally, the solubilities of 5 representative ILs in the studied hydrocarbons were experimentally determined by nitrogen analyzer, demonstrating the good qualitative and acceptable quantitative ability of COSMO-RS for predicting IL-in-hydrocarbon solubilities.
研究领域:
化学工程
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物理化学
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产品关联
DOI
高影响因子
AICHE JOURNAL
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2015
·Vol. 61
·期 6
·2016-2027
·
IF 2.748
Xu Zhao,Qiwei Yang,Dan Xu,Zongbi Bao,Yi Zhang,Baogen Su,Qilong Ren,Huabin Xing
Ionic liquids (ILs) have been proposed as promising solvents for separating C 2 H 2 and C 2 H 4 , but screening an industrially attractive IL with high capacity from numerous available ILs remains challenging. In this work, a rapid screening method based on COSMO-RS was developed. We also present an efficient strategy to improve the C 2 H 2 capacity in ILs together with adequate C 2 H 2 /C 2 H 4 selectivity with the aid of COSMO-RS. The essence of this strategy is to increase molecular free volume of ILs and simultaneously enhance hydrogen-bond basicity of anions by introducing flexible and highly asymmetric structures, which is validated by a new class of tetraalkylphosphonium ILs featuring long-chain carboxylate anions. At 298.1 K and 1 bar, the solubility of C 2 H 2 in ILs reaches 0.476 mol/mol IL, very high for a physical absorption, with a selectivity of up to 21.4. The separation performance of tetraalkylphosphonium ILs to the mixture of C 2 H 2 /C 2 H 4 was also evaluated. © 2015 American Institute of Chemical Engineers AIChE J , 61: 2016–2027, 2015
研究领域:
化学工程
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材料科学
✓ 已验证
DOI
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2016
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IF 1.207
Zhen Song,Dian Yu,Qian Zeng,Jingjing Zhang,Hongye Cheng,Lifang Chen,Zhiwen Qi
When evaluating ionic liquids (ILs) for extractive desulfurization (EDS) of fuel oils, the inevitable presence of water in the system may have a significant and in many cases strongly negative effect. However, few studies have considered this particular issue and a promoted water effect on EDS is scarcely reported. In this work, COSMO-RS was firstly employed to calculate the capacity and selectivity for EDS of various IL/H 2 O mixtures, which cover different IL characters and a wide water concentration range. Experiments were then conducted with a representative IL [C 4 MIM][H 2 PO 4 ], whose stable and even promoted extraction performance with a small amount of water was suggested by COSMO-RS. Through analyses of the desulfurization ratio, the cross-solubility and the water content in the desulfurized fuel, the promoted effect of water within a certain range (< 10 wt%) was experimentally demonstrated. Moreover, such effect of water was explained combining the viscosity, the solvent–solute interactions and the COSMO-RS based analysis.
研究领域:
化学工程
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环境科学
✓ 已验证
产品关联
DOI
高影响因子
FLUID PHASE EQUILIBRIA
·
2017
·
IF 2.473
Xu Zhao,Haihong Wu,Mengshan Duan,Xiaocui Hao,Qiwei Yang,Qi Zhang,Xiping Huang
Ionic liquids (ILs) have been proposed as promising extractants to broaden the potential utility of liquid–liquid extraction process for lithium, but developing an attractive IL from numerous available ILs remains challenging. In this work, a rapid preliminary predicting and screening method based on COSMO-RS was proposed. The design strategy was to collocate anions that had intensive affinity to lithium ion with high hydrophobic cations. Based on it, a series of candidate ILs were prepared and characterized by 1 H and 13 C NMR spectroscopy, including [P 4444 ]-based and [N 4444 ]-based ILs with phosphate, phosphinate and long-chain carboxylate anions. The further extraction experiments indicated that the tetrabutylammonium mono-2-ethylhexyl(2-ethylhexyl)phosphate ([N 4444 ][EHPMEH]) had the highest Li + extraction efficiency. The extraction mechanism was investigated by slope analysis method and ATR-IR spectroscopy. It was determined that every Li + associated with 1.33 molecule [N 4444 ][EHPMEH] to form the extracted species. The stripping study showed that the Li + was able to be stripped by only 0.5 mol/L HCl without additional agents. The extraction experiments of Li + from multi-metal-ion solution were also carried out, and the distribution ratio of Li + was nearly twice those of Na + , K + , and Rb + , indicating that [N 4444 ][EHPMEH] was available to separate lithium ion from the other alkali metal ions.
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
ANALYST
·
2024
·Vol. 149
·期 11
·3140-3151
·
IF 3.6
Cheng-Zhen Nie,Hao Liu,Xu-Hui Huang,Da-Yong Zhou,Xu-Song Wang,Lei Qin
Non-targeted analysis of high-resolution mass spectrometry (MS) can identify thousands of compounds, which also gives a huge challenge to their quantification. The aim of this study is to investigate the impact of mass spectrometry ionization efficiency on various compounds in food at different solvent ratios and to develop a predictive model for mass spectrometry ionization efficiency to enable non-targeted quantitative prediction of unknown compounds. This study covered 70 compounds in 14 different mobile phase ratio environments in positive ion mode to analyze the rules of the matrix effect. With the organic phase ratio from low to high, most compounds changed by 1.0 log units in log IE. The addition of formic acid enhanced the signal but also promoted the matrix effect, which often occurred in compounds with strong ionization capacity. It was speculated that the matrix effect was mainly in the form of competitive charge and charged droplet’ gasification sites during MS detection. Subsequently, we present a log IE prediction method built using the COSMO-RS software and the artificial neural network (ANN) algorithm to address this difficulty and overcome the shortcomings of previous models, which always ignore the matrix effect. This model was developed following the principles of QSAR modeling recommended by the Organization for Economic Cooperation and Development (OECD). Furthermore, we validated this approach by predicting the log IE of 70 compounds, including those not involved in the log IE model development. The results presented demonstrate that the method we put forward has an excellent prediction accuracy for log IE (R2pred = 0.880), which means that it has the potential to predict the log IE of new compounds without authentic standards.
研究领域:
分析化学
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食品科学
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机器学习
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
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2013
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IF 3.334
Huabin Xing,Xiao Zhang,Qiwei Yang,Ruiyang Liu,Zongbi Bao,Baogen Su,Yiwen Yang,Qilong Ren
Long chain unsaturated fatty acids (LCUFAs) are important food components and dietary supplements due to their beneficial health effects. The key process to produce high-purity LCUFAs is to separate long chain fatty acids (LCFAs) with different degrees of unsaturation and chain lengths. This process faces great challenge because of similar physico-chemical properties of fatty acids concerned. In this work, fractional extraction is proposed to separate LCFAs, using eicosapentaenoic acid (EPA), docosahexaenoic acid (DHA), conjugated linoleic acids (CLAs), oleic acid (OA) and stearic acid (SA) as model LCFAs. COSMO-RS calculations were performed for fast extractant screening and exploring the potential separation mechanism. Satisfactory distribution coefficients and high selectivities were obtained in extraction equilibrium experiments. Simulation and experimental validation of fractional extraction were performed, and high purity and high yield of CLAs were obtained. EPA and DHA could be separated thoroughly from OA, though they could not be separated each other.
研究领域:
食品科学
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生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2024
·
IF 5.3
Lei Tian,Mengni Pan,Cuiping Ye,Hongbo Hao,Wenying Li
Phenanthrene (Phe) and fluorene (Flu) are crucial chemical intermediates with applications in materials, medicine, and pesticides. However, conventional separation methods struggle to effectively isolate phenanthrene from fluorene due to their similar physical properties. To address this challenge, a reaction–separation coupling technique was employed to convert fluorene into 9-fluorenone (9-Fluo), followed by the separation of phenanthrene from 9-fluorenone using solvent-cooling crystallization. Initially, the relative solubilities of phenanthrene and 9-fluorenone in 2072 solvents were calculated using COSMO-RS for preliminary screening. Among various conventional short-chain aliphatic alcohols and low-carbon saturated hydrocarbons, methanol, and cyclohexane were identified as the most effective solvents based on their solubility selectivity (SS). The molecular interactions between phenanthrene or 9-fluorenone and these solvents were analyzed using theoretical methods such as σ-potential/profile, infinite dilution activity coefficients in COSMO-RS, and Hansen solubility parameters, with further confirmation from FTIR tests. The optimal liquid–solid ratios were determined using both phase diagram measurements and solubility calculations. The reaction conversion of fluorene to 9-fluorenone was complete regardless of the raw material used. Phenanthrene and 9-fluorenone were effectively separated using methanol and cyclohexane with optimum liquid–solid mass ratios of 1.6:1 and 2.8:1, respectively. In the model mixture, the contents of phenanthrene and 9-fluorenone exceeded 98 wt%, with yields above 91 wt%. For anthracene residue, the content of 9-fluorenone reached 93.98 wt% with a yield of 84.52 wt%, while its content was only 76.58 wt% due to the accumulation of other components in phenanthrene.
研究领域:
化学工程
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
ACS Sustainable Chemistry & Engineering
·
2018
·
IF 6.14
Hongye Cheng,Jiangsheng Li,Jingwen Wang,Lifang Chen,Zhiwen Qi
To enhance the extraction selectivity of vitamin E (VE) from the deodorizer distillate, a biphasic system with solvents of both organic chemical and the salt tetrabutylammonium chloride ([N4,4,4,4]Cl) was established. The organic solvent was tailored to extract the major component of deodorizer distillate (methyl linoleate), while the organic salt was designed to selectively extract VE by in situ forming a deep eutectic solvent. Three types of organic solvents, namely, ester, arene, and alkane, were analyzed by using the COSMO-RS model, and hexane, exhibiting stronger interaction with methyl linoleate and lower solubility of [N4,4,4,4]Cl, was screened and its suitability explained from the σ-profile and σ-potential points of view. The biphasic experiments demonstrated that the selectivity of VE by the one-pass extraction process was significantly enhanced by the biphasic system, and the important operation parameters of the dosage of solvent and initial concentration of VE were analyzed.
研究领域:
食品科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING SCIENCE
·
2023
·
IF 4.7
Chen Chen,Xudong Zhang,Qiong Tang,Mingxing Tang,Xuekuan Li,Lei Liu,Jinxiang Dong
Using coal-based feedstocks to produce chemicals is of importance for the high value-added utilization of coal and the reduction of petroleum consumption. Alkyltetralins similar to naphthenic oil were successfully obtained through tetralin alkylation with various olefins. Various ionic liquids (ILs) were applied to catalyze alkylations, and Et 3 NHCl-AlCl 3 IL exhibited high catalytic activity under mild reaction temperature (80 °C), the selectivity of multi-alkyltetralins higher than 70% could be achieved at >99% tetralin conversion. Such catalyst was shown to be robust in the presence of trace water and oxygenated chemicals. COSMO-RS model was applied to predict the mutual solubility and interaction of tetralin, olefins and alkyltetralins in ILs. The experimental and calculated results demonstrated that the favorable interactions of shorter-chain olefins and ILs benefited to produce multi-alkyltetralins, and the low mutual solubility of reactants and products in ILs was helpful to the rapid separation of products in the system.
研究领域:
化学工程
·
催化科学
·
煤化工
✓ 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）