JOURNAL OF MOLECULAR LIQUIDS
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2023
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IF 6
Ziwen Ying,Shuang Liu,Guannan Li,Qifeng Wei,Xiulian Ren
As an essential separation and purification method, solvent extraction was widely used in many fields. In previous studies, extractants had received much attention, while the role of diluents had often been ignored. However, the diluent had a very complex effect on the extraction process. In the study, the influence of diluent on the extraction of chromium with amide as an extractant was discussed in detail. In order to increase the universality of the study, the common organic solvents, including alkanes, aromatic hydrocarbons, and halohydrocarbons, were selected as diluents. The extraction performance, formation of extracted complex, and thermodynamics under different diluents were determined. In addition, FT-IR and UV–Vis spectral analyses have been carried out to investigate the influence of diluent on the spectrum. The results showed that the diluent had an obvious influence on the spectrum of the amide group before extraction, and the influence was weakened after extraction. Based on the analysis of molecular electrostatic potential, the effect of diluent on the reaction site of amide extractant was investigated. Further, the molecular polarity index was used to calculate polarity parameters and deepen the understanding of the effect of diluent on the extraction process. The study provided a theoretical basis for other extraction systems to select appropriate diluents.
研究领域:
化学
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环境科学
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产品关联
DOI
高影响因子
CONSTRUCTION AND BUILDING MATERIALS
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2025
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IF 8
Bianyang He,Shiheng Wan,Xuemei Li,Chuyue Xu,Yixin Li,Jianying Yu,Bo Xiong,Yafang Tang,Lei Zhu
Lignin (LG) is utilized to strengthen the photooxidative aging resistance of bitumen due to its ability to absorb ultraviolet (UV) radiation and scavenge free radicals. However, the anti-aging performance of LG is constrained by a dilemma: at low dosages, the functional structures are insufficient; while at high dosages, uneven dispersion occurs within the bituminous matrix. Herein, we demonstrate a strategy to functionalize LG for improving bituminous photooxidative aging resistance through synergistically introducing benzene rings and adjusting intramolecular polarity. Specifically, 4,4′-diphenylmethane diisocyanate (MDI) functionalized LG (MFLG) was synthesized via covalent bonding between hydroxyl and isocyanate groups, and its structural properties were analyzed using multiple characterization techniques. The results revealed that the introduction of benzene rings enhanced the particle size, hydrophobic, thermal stability, and UV absorption capacity of LG. Meanwhile, bitumen modified with MFLG (MFLG-MB) demonstrated superior resistance to photooxidative aging compared to LG modified bitumen (LG-MB) and pristine bitumen (PB). Furthermore, molecular simulations (MS) elucidated the anti-aging mechanism. The incorporation of MDI improved the dispersion of LG within the bituminous matrix, as evidenced by binding energy calculations, which was beneficial for anti-aging protection of bitumen. Snapshots, electrostatic potential, and dipole moment values further demonstrated that MFLG exhibited stronger intramolecular polarity and higher affinity for asphaltenes compared to LG. These properties underscored MFLG's critical role in inhibiting asphaltene gelation for enhancing the photooxidative aging resistance significantly. This finding highlights a novel strategy to improve the anti-aging effectiveness of LG in bitumen by increasing aromatic groups and optimizing intramolecular polarity.
研究领域:
材料科学
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化学工程
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DOI
高影响因子
Separations
·
2022
·Vol. 9
·期 5
·130
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IF 3.344
Bin Xu,Haotian Qin,Lu Chen
The effective purification of corrosive gases at the cathode air stream side is essential for proton exchange membrane fuel cells’ performance in real-world applications. Gas molecular diffusion depth along the pore channel is a sufficient parameter that determines the effectiveness of the porous purification media. The collision between gas molecules and pore surfaces is the crucial determinant of the diffusion depth. An analytical model was developed to predict the gas molecular diffusion depth in the pore channels. Two different crystal sizes of UiO-66 were synthesized to validate against the model result and empirically determine the diffusion depths. The parametric effects of the mean free path, molecular kinetic energy, and molecular polarity on molecular diffusivity were assessed. A smaller molecular mean free path and greater molecular kinetic energy were favorable for larger diffusion depth, owing to the fewer collisions and enhanced bounces after collisions. Greater molecular polarity led to shorter diffusion depth due to the enhanced van der Waals force between molecules and pore surfaces.Keywords:gas diffusion;porous adsorption;mean free path;molecular kinetic energy;molecular polarity
研究领域:
材料科学
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化学工程
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DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Heli Tian,Kunjie Li,Ruihong Zhao,Jiangze Han,Jingsi Yang,Zhengjie Li
Phase change absorbents have recently received increasing attention due to their potential to reduce the energy penalty of CO 2 capture. However, its complex composition makes the prediction of phase separation performance difficult. Phase separation behavior and phase separation rate have been investigated for the amine-aqueous 5.0 M amine blends by experimental and quantum chemical calculations (including MPI, hydrogen bonds and Gibbs free energy). The different phase behaviors upon CO 2 absorption were discussed and well explained by the polarity change of components and the reaction products. A defined MPI value of tertiary amines was recommended to predict the immiscible type (MPI > 10.55 Kcal/mol), phase separation type (9.00 Kcal/mol < MPI < 10.08 Kcal/mol), and miscible type (MPI < 6.74 Kcal/mol). The electron density at the critical point of hydrogen bonds and interaction region indicators were employed to visually evaluate the influence of intramolecular and intermolecular hydrogen bonds on phase separation behaviors. The results show that the presence of excessive hydrogen bonds decreased the phase separation capacity. Furthermore, the relationship between the MPI, the Gibbs free energy of the proton transfer process and the phase separation time were explored. The increase of MPI caused by the tertiary amines can enhance the stability of the final product, delay the appearance of the phase separation peak and reach a maximum phase separation time of 230 min. Therefore, this study is significant for the screening and evaluation of efficient phase change absorbents with good potential for industrial applications in CO 2 capture.
研究领域:
化学工程
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环境科学
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DOI
高影响因子
ENVIRONMENTAL POLLUTION
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2020
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IF 6.793
Xiang Xiao,Xiao-Lin Ma,Lu-Guang Wang,Fei Long,Ting-Ting Li,Xiang-Tong Zhou,Hong Liu,Li-Jun Wu,Han-Qing Yu
Electrochemically active bacteria (EAB) are effective for the bioreduction of nitroaromatic compounds (NACs), but the exact reduction mechanisms are unclear yet. Therefore, 3-nitrobenzenesulfonate (NBS) was used to explore the biodegradation mechanism of NACs by EAB. Results show that NBS could be anaerobically degraded by Shewanella oneidensis MR-1. The generation of aminoaromatic compounds was accompanied with the NBS reduction, indicating that NBS was biodegraded via reductive approach by S. oneidensis MR-1. The impacts of NBS concentration and cell density on the NBS reduction were evaluated. The removal of NBS depends mainly on the transmembrane electron transfer of S. oneidensis MR-1. Impairment of Mtr respiratory pathway was found to mitigate the reduction of NBS, suggesting that the anaerobic biodegradation of NBS occurred extracellularly. Knocking out cymA severely impaired the extracellular reduction ability of S. oneidensis MR-1. However, the phenotype of Δ cymA mutant could be compensated by the exogenous electron mediators, implying the trans-outer membrane diffusion of mediators into the periplasmic space. This work provides a new insight into the anaerobic reduction of aromatic contaminants by EAB.
研究领域:
环境微生物学
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污染治理
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产品关联
DOI
PubMed
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2025
·
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.
研究领域:
化学工程
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分离科学
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石油炼制
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量子化学
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过程设计
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产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2025
·
IF 9
Nan Zhou,Zicheng Fan,Insub Noh,Yanbin Wang,Bin Li,Hyung Do Kim,Baolin Xiao,Qi Zhou,Hideo Ohkita,Biaobing Wang
In this study, an efficient interfacial solar steam generation (ISSG) system has been designed from the viewpoints of molecular design and crystallization kinetics, and fabricated to produce clean water and remove various hazardous substances. With incorporating of polar side unit (–COOH) into PI molecule, the composite aerogel offered sufficient water transporting capacity through capillary force compared to composite aerogel with inert side unit (–CH 3 ), although the same hybrid photo-thermal materials (carbon fiber and polyaniline) were adopted. Meanwhile, by controlling the freezing rate and ice crystal growth, the porosity increased from 63.2 % to 89.9 %, and pore size decreased from 150 to 60 μm, which provided much more photo-thermal interfacial area to evaporate water molecules. As a result, a new record of evaporation rate of 5.17 kg m -2 h −1 has been achieved for ISSG system based on PI aerogel irradiated by xenon light with an intensity of 1000 W m −2 , which is far higher than that of ISSG system based on –CH 3 composite aerogel (0.62 kg m -2 h −1 ). Excitingly, the designed composite aerogel also shows excellent capacity to adsorb various heavy metal ions (83.3 mg g −1 for Cu 2+ , 79.8 mg g −1 for Ni 2+ and 68.8 mg g −1 for Cr 6+ ) and outstanding removal efficiency of organic dyes (approaching to 100 %) with the help of synergistic effect of electrostatic adsorption, hydrogen bonding interaction, metal–ligand coordination, chelation effect and redox. More importantly, this ISSG system possesses long-term stability, the evaporation rate is nearly unchanged even it has been treated for 100 h under 1 kW m −2 irradiation owing to the robust morphology and durability of polar group. As a typical case, the PI composite aerogel possesses a good thermal insulation in a broad temperature range from −25 to 200 °C and excellent flame retardancy. Overall, this work provides a prospective strategy to construct highly efficient clean water generation system with versatile and stable performances for practical application.
研究领域:
材料科学
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化学工程
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环境科学
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纳米技术
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能源技术
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产品关联
DOI
高影响因子
Processes
·
2023
·Vol. 11
·期 10
·2951
·
IF 3.5
Kairu Ye,Yan Yang,Haishuo Chen,Jiatong Wu,Hongyuan Wei,Leping Dang
To achieve the target colors, pigmentation (post-processing) in solvents is a key process in making Pigment Yellow 180 (PY180), a bis azo pigment. In this work, the solvent effect on the pigmentation behavior of PY180 was studied based on the Hansen solubility parameters (HSPs) and the molecular polarity index (MPI) method. First, the samples were characterized using FTIR, XRD, and TEM, and the colorimetric analysis was performed using the CIE L*a*b* color space model. It was found that the color hues obtained in ten solvents are different, with the overall color variation from reddish–yellow to greenish–yellow. Further characterization confirmed that the crystallinity and particle size increase of PY180 during the pigmentation mainly account for the variation of the chromaticity. Then, HSPs were introduced to understand how suspension behavior affects the dissolution–reprecipitation process. It shows that high-quality pigments can be obtained from solvents generally with low HSP differences (Δδ) between the solvents and PY180. To compensate for the inaccurate prediction of the HSPs method, MPI was used to value the influence of solvent molecular polarity. The results show that among solvents with similar solubility parameters to PY180, the stronger the molecular polarity index (MPI) of the solvent, the greater the color variation of the pigments. Meanwhile, different solvents influence the crystallization behavior of the low soluble system, which was supplemented by the above study.Keywords:pigment;solvent effect;crystallization
研究领域:
化学
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材料科学
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色彩科学
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DOI
高影响因子
危险品化学品经营许可证（带存储）