JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2018
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IF 2.196
Shoutao Ma,Xianyong Shang,Jinfang Li,Lumin Li,Yinhai Sun,Yilei Yang,Lanyi Sun
To screen suitable low transition temperature mixtures (LTTMs) as solvents for the extraction process of a benzene and cyclohexane mixture, the extraction performance of the LTTMs (25 hydrogen-bond donors (HBDs) and 13 hydrogen-bond acceptors (HBAs)) was assessed based on COSMO-SAC predictions of infinite dilution activity coefficients of benzene and cyclohexane in different LTTMs. The effects of the molar ratio of HBD to HBA on extraction efficiency were also observed in the meantime. It is found that the LTTM sulfolane-tetrabutylammonium bromide 5:1 (ST 5:1), which has excellent extraction performance, is the most promising solvent. To explain the difference of extraction efficiency of various LTTMs, σ-profiles were adopted to study the molecular interactions between LTTMs and benzene or cyclohexane. The analysis for geometry, interaction energy, independent gradient model (IGM) and atoms in molecules (AIM) was performed to explain interaction mechanisms between benzene/cyclohexane and HBD/HBA. Moreover, the liquid–liquid equilibrium (LLE) data of benzene–cyclohexane-ST 5:1 were experimentally measured, and the consistency tests were conducted using the Othmer–Tobias equation. In addition, the LLE data were employed to fit the binary interaction parameters of the NRTL activity coefficient model. In conclusion, the LTTM ST 5:1 shows good extraction performance, which provides a reference for the extractive separation of the benzene–cyclohexane mixture in industry.
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
FUEL
·
2024
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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
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环境科学
✓ 已验证
DOI
高影响因子
Journal of Cleaner Production
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2024
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IF 9.7
Yin Zhu,Zhikai Cao,Liming Che,Haiqiang Lin,Quancong Zhang,Hua Zhou
3,4-ethylenedioxythiophene (EDOT) is a significant material in the electronics industry for synthesizing Poly (3,4-ethylenedioxythiophene) (PEDOT). However, a significant amount of EDOT (>50%) is discarded in wastewater during the electrochemical polymerization of PEDOT owing to the low conversion of EDOT. To address this issue, a process for recovering EDOT through extraction and subsequent distillation was presented. Toluene was chosen as the extractant through a combination of COSMO-SAC and experiments, and the extraction mechanism was analyzed by quantum chemistry calculation. Next, the liquid-liquid equilibrium (LLE) data for the quaternary system of water, ethanol, toluene, and EDOT were obtained and fitted with the NRTL model. Furthermore, the recovery process was simulated and optimized. The results indicate that the recovery ratio of EDOT is higher than 99.8%, and the profit of per ton wastewater is 5756.97 CNY. The proposed process shows great potential for industrial application and cleaner production.
研究领域:
化工工程
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材料科学
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环境工程
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DOI
高影响因子
STAR Protocols
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2022
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IF 0
Xiao Wang,Wei Zhou,Hao Wu,Wei-Qiao Deng
Summary Single-atom catalysts (SACs) have promising atomic utilization efficiency and catalytic activity, but their construction with a specific coordination mode remains challenging. This protocol describes the synthesis of a coordinated Fe-SAC@COF for boosted electrocatalytic oxygen evolution reaction (OER). We also detail the steps for single iron atoms confinement and characterization of the COF and Fe-SAC@COF with X-ray diffraction and transmission electron microscopy technique. For complete details on the use and execution of this protocol, please refer to Wang et al. (2022) .
研究领域:
材料科学
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催化
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电化学
✓ 已验证
DOI
PubMed
CHEMICAL ENGINEERING JOURNAL
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2019
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IF 8.355
Zhiquan Yang,Ying Li,Xinyi Zhang,Xiandi Cui,Shan He,Heng Liang,An Ding
In this study, the sludge activated carbon-based CoFe 2 O 4 (CoFe 2 O 4 -SAC) nanocomposites were prepared by a simple hydrothermal method, which were subsequently applied in degrading the antibiotic norfloxacin (NOR) through heterogeneously activating peroxymonosulfate (PMS). Due to its porous structure and more reactive oxygen species (ROS), various characterizations of the CoFe 2 O 4 -SAC composite, such as XRD, FTIR, SEM and XPS, showed that the composite had more efficient catalytic activity than CoFe 2 O 4 . The application potential of SAC derived sewage sludge as the support enhanced the catalytic activation performance of the CoFe 2 O 4 . NOR could almost be fully degraded within 60 min at pH = 5–9 in the CoFe 2 O 4 -SAC/PMS system. The degradation efficiency of NOR was impeded by the strong acidic or alkaline environment. The influences of coexisting anions on the catalytic reaction, such as Cl − , HCO 3 − , and NO 3 − were also investigated. After five consecutive cycles, CoFe 2 O 4 -SAC could still maintain its good catalytic efficiency, with the NOR removal rate of >90%. Additionally, the reaction mechanism was also examined on the basis of radical quenching study and XPS results. Our findings suggested that, sulfate (SO 4 − ) and hydroxyl ( OH) radicals had facilitated the degradation of NOR. The oxygen groups linked to the surface of composited were the primary reactive oxygen species, which developed the oxidation degradation of NOR.
研究领域:
环境科学
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化学
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材料科学
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催化
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产品关联
DOI
高影响因子
Journal of Cleaner Production
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2023
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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
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食品科学
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分析化学
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生物技术
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产品关联
DOI
高影响因子
Journal of Physical Chemistry C
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2022
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IF 4.177
Dong-Rui Yang,Chen Chi,Miao Ni,Yi-Bai Sun,Xing-Hua Xia
Electrocatalytic water splitting for hydrogen production provides a solution to the problems of energy depletion and environmental pollution. Platinum has been considered as the best catalyst for this reaction; however, its practical application is limited by its high cost and scarcity. Here, we propose a high performance hydrogen evolution reaction (HER) catalyst comprising a single atomic layer of Pt decorated on an Au nanorod surface (AuNRs@SAC-Pt) using a method of underpotential deposition followed by chemical replacement reaction. This catalyst exhibits superior HER activity via maximized electronic interaction with the substrate and gold plasmonic hot carriers. To retain the stability, dispersion, and good conductivity of the catalyst, graphene was used as the support, forming a hybrid (rGO@AuNRs@SAC-Pt). The Pt single atomic layer structure can fully improve the atomic utilization of Pt, maximizing the electronic interaction with the Au substrate, which significantly promotes the HER catalytic performance. The mass activity of rGO@AuNRs@SAC-Pt is 14 times higher than that of the 20% commercial Pt/C catalyst. Meanwhile, the plasmonic hot electrons of AuNRs can further promote the HER performance of Pt single atom as revealed by the significantly decreased overpotential with laser illumination. This research provides new strategies and theoretical guidance for the design of HER catalysts with high atom utilization and excellent catalytic performance.
研究领域:
材料科学
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催化
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纳米技术
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电化学
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能源材料
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产品关联
DOI
高影响因子
CONSTRUCTION AND BUILDING MATERIALS
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2026
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IF 8.9
Dawei Sun,Maoshuo Li,Huiyi He,Siyuan Meng,Wenjuan Li,Jiaxin Wang,Mufan Liu,Siyue Liu,Yali Wang,Suping Cui,Shaojiang Wang,Xin Zhang
Despite the growing interest in self-healing technologies, the trigger efficiency of microcapsules containing solid particles has not been systematically investigated. Microcapsules incorporating calcium sulphoaluminate cement (SAC) particles were synthesized via a melt-cooling method. The resulting microcapsules exhibit a well-defined core-shell structure with an average diameter of 996.8 ± 28.7 µm, a shell thickness of 60.7 ± 28.4 μm, a core content of 57.4 wt%, and sustained a compressive load of 7.2 ± 0.9 N before failure. Trigger efficiency was significantly enhanced from 23.2 ± 2.5 % to 80.9 ± 5.2 % by optimizing key parameters, including surface modification, matrix strength, hydration duration, and microcapsule shell strength. Environmental durability tests indicated that carbonation, sulfate attack, and freeze-thaw cycles had a negligible impact on trigger efficiency. However, exposure to wet-dry cycles for 28 days reduced the trigger efficiency to 61.1 ± 3.1 %. The underlying trigger mechanism was also investigated through Extended Finite Element (XFEM) analysis, which quantified the correlation between the matrix-to-capsule stiffness ratio and the critical rupture stress. Finally, the self-healing performance of mortars incorporating the SAC microcapsules was evaluated. Cracks below 200 μm were effectively sealed within 24 h. The healing products—primarily CaCO 3 , ettringite, (AFt), and calcium silicate hydrate (C–S–H) gel, possess good impermeability and mechanical strength recovery, confirming the potential of capsules for rapid and efficient self-healing in cementitious systems.
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产品关联
DOI
高影响因子
ENVIRONMENTAL HEALTH PERSPECTIVES
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2023
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IF 10.4
Chenke Xu,Chenhao Zhang,Yanan Liu,Haojia Ma,Feifan Wu,Yingting Jia,Jianying Hu
Background: Amniogenesis is a key event in biochemical pregnancy, and its failure may result in human embryonic death. However, whether and how environmental chemicals affect amniogenesis remain largely unknown. Objectives: The objective of the present study was to screen chemicals that may disrupt amniogenesis in an amniotic sac embryoid model and to investigate the potential mechanism of amniogenesis failure, with a focus on organophosphate flame retardants (OPFRs). Methods: This study developed a high-throughput toxicity screening assay based on transcriptional activity of octamer-binding transcription factor 4 ( Oct4 ). For the two positive OPFR hits with the strongest inhibitory activity, we used time-lapse and phase-contrast imaging to assess their effects on amniogenesis. Associated pathways were explored by RNA-sequencing and western blotting, and potential binding target protein was identified through a competitive binding experiment. Results: Eight positive hits exhibiting Oct4 expression were identified, with 2-ethylhexyl-diphenyl phosphate (EHDPP) and isodecyl diphenyl phosphate (IDDPP) showing the strongest inhibitory activity. EHDPP and IDDPP were found to disrupt the rosette-like structure of the amniotic sac or inhibit its development. Functional markers of squamous amniotic ectoderm and inner cell mass were also found disrupted in the EHDPP- and IDDPP-exposed embryoids. Mechanistically, embryoids exposed to each chemical exhibited abnormal accumulation of phosphorylated nonmuscle myosin (p-MLC-II) and were able to bind to integrin β 1 ( ITG β 1 ). Conclusion: The amniotic sac embryoid models suggested that OPFRs disrupted amniogenesis likely by inhibiting the ITG β 1 pathway, thus providing direct in vitro evidence associating OPFRs with biochemical miscarriage. https://doi.org/10.1289/EHP11958
研究领域:
发育生物学
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生殖毒理学
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分子生物学
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环境健康科学
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干细胞模型
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DOI
PubMed
高影响因子
Separations
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2024
·Vol. 11
·期 1
·36
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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
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化学
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产品关联
DOI
高影响因子
CONSTRUCTION AND BUILDING MATERIALS
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2023
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IF 7.4
Runzhuo Cao,Junfen Yang,Guoxin Li,Qun Zhou,Mengdie Niu
Exposure of cement-based structures to sulfuric acid environments can cause significant degradation. Therefore, this study focuses on the effect of nano-SiO 2 on the sulfuric acid resistance of ordinary Portland cement (OPC)-sulfoaluminate cement (SAC) composites (as repair material). Samples were exposed to three concentrations of acid solution. The degradation kinetics, chemistry, and microstructures of the composites were analyzed. The results of degradation kinetics (dimensional change, mass and strength loss) showed that the nano-SiO 2 modified composites had a lower degradation rate compared to the composites without nano-SiO 2 . XRD, TG, MIP and SEM analyses demonstrate that nano-SiO 2 promoted hydration and improved structural compactness, which can not only enhance the diffusion resistance of composites to H + and SO 4 2- , but also form a protective barrier in acid environments. However, diffusion–dissolution-precipitation is still the main mode of degradation in composites subjected to sulfuric acid attack, regardless of nano-SiO 2 content mixed into the composite system.
研究领域:
材料科学
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土木工程
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产品关联
DOI
高影响因子
Journal of Environmental Chemical Engineering
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2023
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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
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环境科学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）