FUEL
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2021
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IF 6.609
Guojia Yu,Xiaojia Wu,Lu Wei,Zhiyong Zhou,Wei Liu,Fan Zhang,Yixin Qu,Zhongqi Ren
Ionic liquids (ILs) are highly efficient green solvents for the removal of thiophene sulfides. Several acidic ionic liquids (ILs) were synthesized with N-formylmorpholine (NFM) as cation and formic acid (HCOOH), sulfuric acid (H 2 SO 4 ), p-toluenesulfonic acid (Tos), trifluoroacetic acid (TFA) as anions. [NFM][TFA] was selected in one-pot extraction-oxidative desulfurization process. The initial sulfide concentrations, competition with olefins and aromatics and the desulfurization mechanism were explored. When V IL /V oil = 1:20, O/S = 3, 60 °C, the desulfurization efficiency of DMDBT and DBT were 99.82% and 99.67% in 30 min, respectively. After recycling five times, the desulfurization efficiency of [NFM][TFA] for DBT could maintain over 98%. When the initial real diesel concentration of 535 ppm and 298 ppm, the desulfurization efficiencies of real diesel were 44.42% and 56.46%, the values increased to 85.73% and 92.13% after extraction and re-extraction by [DBU][Pr]. The mechanism of desulfurization process was proposed that [NFM][TFA] reacted with H 2 O 2 to form corresponding peroxyacid transition state, and DBT in IL phase was oxidized to the corresponding sulfones.
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高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2023
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IF 6
Mengjin Zhou,Xiaomin Qiu,Yajuan Qu,Yangyang Liu,Zhaoyou Zhu,Yinglong Wang,Peizhe Cui,Jingwei Yang
P-xylene, n-propanol and water are widely present in the petroleum production process, so the effective separation of these substances is of great significance to environmental protection and resource conservation. In this study, deep-eutectic solvents (DESs) were used to separate the n-propanol/p-xylene/water ternary azeotrope system for the first time and compared with the commonly used solvents. The difficulty of forming hydrogen bonds and the interaction between the extractants and the system to be separated were determined by quantum chemical calculations. Quantitative analysis was performed using σ-profile, interaction energy and electrostatic potential (ESP) energy. The order of interaction strength was N-formylmorpholine (NFM) > cyclohexanol, (DL-Menthol/Lauric acid) 2:1 (DES 1 ) > (DL-Menthol/Decanoic acid) 1:1 (DES 2 ). Qualitative analyses were performed using interaction region indicator (IRI) and independent gradient model based on Hirshfeld partition (IGMH). It can be visually shown that the H atoms on the hydroxyl groups of n-propanol play a major role in the interaction, and all form hydrogen bonds with the O atoms of the entrainers. Finally, phase equilibria data for entrainers and azeotropes were supplemented with the improved new Rose VLE kettle. A series of relevant calculations and experimental data show that the selected four extractants can achieve component separation. Among them, NFM and DES 1 are the best extractants. This study provides a solvents screening process through quantum chemical calculations and phase equilibrium experimental multi-scale studies, which provide guidance for the application of solvents screening and DESs in extractive distillation separation processes.
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ENERGY & FUELS
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2018
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IF 3.024
Zhongqi Ren,Lu Wei,Zhiyong Zhou,Fan Zhang,Wei Liu
Deep desulfurization of fuels has attracted worldwide attention as a result of environmental concerns. In this study, a new series of protic ionic liquids (PILs) with different acidic anions were synthesized and the extraction desulfurization of dibenzothiophene (DBT), benzothiophene (BT), and 4,6-dimethyldibenzothiophene (DMDBT) in model oil was carried out. The result showed that the extraction efficiency of DBT decreased in the order of [1,8-diazabicyclo[5.4.0]undec-7-ene] ([DBU]) > [N-formylmorpholine] ([NFM]) > [N-methylimidazole] ([HMIM]) > [N-methylmorpholine] ([NMM]) while the PIL anion was formate and DBU-based PILs with different anions could remove more than 80% DBT and BT in 1 cycle. The extraction efficiencies of [DBU]Pr were 98.33% for DBT (from 500 to 8.35 ppm) and 98.67% for BT (from 500 to 6.65 ppm) after 3 extraction cycles. The value for DMDBT was 99.38% (from 500 to 3.10 ppm) after 5 cycles. The interaction energies of these PILs with three aromatic sulfur compounds were also studied through quantum chemistry calculation. Finally, the regeneration of the used PIL was performed by the back-extraction method and checked by 1H nuclear magnetic resonance.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2024
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IF 2
Chong Yang,Shimin Xu,Yuyao Xie,Yepeng Xiao,Lihua Cheng,Xinping Ouyang
Solvent extraction is a promising method for removing organic sulfides from fuel oils in refineries. However, selecting an appropriate extractant requires a fundamental understanding of liquid–liquid equilibria. In this study, we collected liquid–liquid equilibrium (LLE) data for ternary heptane + thiophene + solvent systems at 298.2 K and 101.3 kPa. The extraction capabilities of the selected solvents (ethylene glycol (EG), N-formylmorpholine, 1,3-propanediol, 1,4-butanediol, 1,2-propanediol, N-methyl-2-pyrrolidone (NMP), N,N-dimethylacetamide, and benzyl alcohol) for separating heptane and thiophene were assessed based on the distribution constant (D) and separation factor (S). NMP exhibited the highest D value, whereas EG exhibited the lowest. In contrast, the EG had the highest S value. Therefore, to balance D and S simultaneously, mixtures of EG and NMP at different molar ratios were used as extractants. Molecular-level investigation into the separation mechanism was conducted via molecular dynamics simulations and density functional theory calculations. The enhanced S value of EG was attributed to a significant difference in its interaction energies with thiophene and heptane, whereas the enhanced D value of NMP resulted from a more negative solvation-free energy upon binding thiophene. Finally, a comparison of the thermodynamic models showed that the nonrandom two-liquid (NRTL) model and the universal quasichemical (UNIQUAC) model were equally suitable for correlating the experimental data for the ternary and quaternary heptane + thiophene + solvent systems; the root-mean-square deviation (RMSD) values for the NRTL model were all <1%, whereas the maximum RMSD value for the UNIQUAC model was 1.57%. The obtained liquid–liquid equilibrium data and mechanistic insights can aid in improving extractive desulfurization using conventional organic solvents toward the efficient, low-cost, and simple production of clean fuel oils with ultralow sulfur contents.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2024
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IF 2
Chong Yang,Shimin Xu,Yuyao Xie,Pai Lu,Hui Wang,Lihua Cheng
In this study, a comprehensive investigation was conducted to gather fundamental data for the solvent extraction and separation of n-octane and butyl acetate. Various extractants, including furfural, dimethyl sulfoxide, N,N-dimethylformamide, N-formylmorpholine, ethylene glycol, and N-methylpyrrolidone, were employed to examine the extraction and separation of their mixtures. Measurements were conducted at constant pressure and temperature of 101.3 kPa and 298.2 K, respectively. The distribution constant, separation factor, and performance index were calculated from the obtained liquid–liquid equilibrium data, offering a quantitative assessment of the effectiveness of the extractants in extracting and separating n-octane and butyl acetate. The consistency of the LLE data was validated by using the Hand and Othmer–Tobias equations. Furthermore, the experimental data were successfully correlated using the NRTL and UNIQUAC thermodynamic models. The root-mean-square deviation was used to assess the difference between the calculated results and the experimental data. In addition, the obtained binary interaction parameters were validated using GMcal_TieLinesLL software developed by Marcilla and his collaborators. Our results demonstrate the accuracy and reliability of the experimental data and correlative models, offering valuable insights that will facilitate the future development of solvent extraction separation processes involving n-octane and butyl acetate.
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JOURNAL OF POWER SOURCES
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2025
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IF 7.9
Yuxin Zhou,Tianhuan Huang,Shaohua Zhong,Xiaoqing Li,Yiwen Chen,Kunyao Su,Weihuang Yang,Jiangrong Lu,Jian Zhang
Modified poly(vinylidene fluoride)-hexafluoropropylene (PVDF-HFP) exhibits excellent electrochemical stability and safety, making it one of the most promising gel polymer electrolytes (GPEs) for lithium metal batteries. To further optimize the performance of PVDF-HFP GPEs, N-formylmorpholine is used as a novel high-boiling nonsolvent for PVDF-HFP, and a uniform porous network rich in the β phase is prepared through a nonsolvent induced phase separation method. The optimized PVDF-HFP GPE (PNG10), enriched with the strongly polar β phase, can better promote the dissociation of lithium salts, while the uniform porous network provides the necessary conditions for the uniform distribution and conduction of ions, optimizing the electrode/electrolyte interface. As a result, the PNG10 GPEs achieves a simultaneous enhancement of ionic conductivity (1.32 × 10 −3 S cm −1 ) and lithium-ion transference number (0.82). Moreover, the Li|PNG10|LiFePO 4 cells demonstrate excellent long-term cycling stability and rate performance. The study highlights the importance of high-throughput porous network structures in the design of GPEs.
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CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2025
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IF 3.7
Jun Li,Wanting Yu,Jinsen Gao
The oversupply of diesel in China necessitates efficient separation of polycyclic aromatic hydrocarbons from fluidized catalytic cracking diesel for value-added utilization. However, purification is hindered by alkane and monocyclic aromatic interference. In this work, we propose a solvent-screening strategy for extractive distillation based on molecular polarity and interaction energy analysis. Quantum chemical calculations identified ethylene glycol (aromatic solubility) and N , N -dimethylformamide (alkane selectivity) as optimal solvents, with weak hydrogen bonds (e.g., O-H···π, C-H···π) governing aromatic interactions. Two process designs were developed: (1) solvent extraction followed by primary extractive distillation (purity > 95.0 wt%) and (2) direct two-stage extractive distillation (purity > 92.0 wt%). This work provides a flexible framework for polycyclic aromatic hydrocarbon separation tailored to market demands while elucidating solvent-solute interactions at the molecular level.
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AICHE JOURNAL
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2024
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IF 3.5
Xueqi Sun,Shaojuan Zeng,Guilin Li,Yinge Bai,Minghua Shang,Jian Zhang,Xiangping Zhang
The selective separation of CO 2 from CH 4 -containing gases is crucial to produce clean energy gases. In this study, triazole anion-functionalized ionic liquids (TAFILs) were designed by combining low molecular weight cations with triazole anions containing N electronegative site and further mixed with physical solvents to form physicochemical absorbents. The results indicated that [Cho][Triz]/TMS (80 wt%/20 wt%) not only absorbs 0.125 g CO 2 /g absorbent equal to that of 30 wt% MEA solution at 40°C and 1 bar, but also has low enthalpy of −35.76 kJ/mol less than half of 30 wt% MEA solution. Simultaneously, a super high CO 2 /CH 4 selectivity of 191.0, higher than most of the reported absorbents, is obtained for [Cho][Triz]/TMS solvents. Such great performance of CO 2 separation was attributed to relatively weak chemical and physical interaction between CO 2 and TAFIL binary absorbents. This study may provide novel promising ionic liquid absorbents for CO 2 capture applications from clean energy gases.
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