Journal of Environmental Chemical Engineering
·
2025
·
IF 7.2
Jianfang Yang,Xiaoyun Hu,Tianshi Zhang,Juhui Liu,Haonan Zhang,Xiaoyang Liang,Qingqing Guan
Filtration is a pivotal industrial technology that enables the efficient separation and purification of multiphase systems while optimizing resource utilization, improving operational efficiency, and addressing environmental sustainability challenges. However, developing filtration systems that deliver high clarity and rapid filtration rates, while resisting surface cracks in multiphase unstable polysilicon slurry remains a significant challenge. In this work, a cellulose-modified diatomite-based dipole-interaction-enhanced (CE@D-IE) strategy, characterized by its straightforward yet highly effective, was proposed as a solution to the issue. The CE@D-IE filtration system prevented filter cake from surface cracking at 10-40 °C, attributed to diatomite's capillary resistance, cellulose-enhanced dipole interactions, and chain entanglement. Atomic force microscopy (AFM) and molecular dynamics (MD) simulations further revealed stronger interaction within the filter cake formed by the CE@D-IE strategy, providing critical molecular-level evidence for its improved resistance to surface cracking. Furthermore, the CE@D-IE strategy achieved excellent filtrate clarity and demonstrated a 50% improvement in filtration rate compared to the BF strategy, resulting in a comprehensive enhancement of polysilicon slurry filtration performance . This work provides a viable and practical solution to address filtration challenges in polysilicon slurry under complex and dynamic conditions, while also demonstrating significant potential to enhance filtration performance in other complex systems.
研究领域:
化学工程
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材料科学
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环境工程
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纳米技术
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分离技术
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产品关联
DOI
高影响因子
iScience
·
2024
·
IF 4.6
Chenming Zou,Ruihua Cai,Yunbing Li,Yu Xue,Guoguang Zhang,Gulimiran Alitongbieke,Yutian Pan,Sanguo Zhang
Recently, increasing evidence has shown the association between liver abnormal inflammation and cognition impairment, yet their age-related pathogenesis remains obscure. Here, our study provides a potential mechanistic link between liver macrophage excessive activation and neuroinflammation in aging progression. In aged and LPS-injected C57BL/6J mice, systemic administration of β-chitosan ameliorates hepatic macrophage-driven inflammation and reduces peripheral accumulations of TNF-α and IL-1β. Downregulation of circulatory pro-inflammatory cytokines then decreases vascular VCAM1 expression and neuroinflammation in the hippocampus, leading to cognitive improvement in aged/LPS-stimulated mice. Interestingly, β-chitosan treatment also exhibits the beneficial effects on the behavioral recovery of aged/LPS-stimulated zebrafish and Caenorhabditis elegans . In our cell culture and molecular docking experiments, we found that β-chitosan prefers shielding the MD-2 pocket, thus blocking the activation of TLR4-MD-2 complex to suppress NF-κB signaling pathway activation. Together, our findings highlight the extensive therapeutic potential of β-chitosan in reversing aged-related/LPS-induced cognitive impairment via the liver-brain axis.
研究领域:
免疫学
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神经科学
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老年学
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药理学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF THE ENERGY INSTITUTE
·
2025
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IF 6.2
Fang Xu,Rui Zhang,Mingjun Liu,Shuang Wu,Da Cui,Jingru Bai,Qing Wang
To address the growing challenges of energy crisis and white pollution, co-pyrolysis of lignin and plastics facilitates both biomass resource valorization and pollution mitigation. To gain deeper insight into the synergistic mechanism, this study combined experiments, kinetic analyses, and molecular simulations to systematically investigate the product distributions and bond-breaking behaviors during lignin/PE co-pyrolysis at multiple scales. The kinetic investigation demonstrated that lignin and PE interaction exhibited a positive synergistic effect, significantly lowering the activation energy. Moreover, adding PE promoted the formation of oxygen-free tar while suppressing oxygen-containing tar, consequently enhancing the fuel properties of pyrolysis tar. In parallel, ReaxFF-MD simulations provided molecular-level insights into the dynamic behaviors of chemical bonds during co-pyrolysis. The results demonstrated that lignin/PE co-pyrolysis facilitated C—C bonds breaking but inhibited C—O bonds cleavage, thereby significantly increasing the production of hydrocarbon gases. TG analysis indicated that the interaction between lignin and PE facilitated the release of volatile products. The simulations complemented experimental observations in the secondary reaction stage, demonstrating synergistic promotion of tar formation while inhibiting pyrolysis gas release. This work elucidated the synergistic mechanism of lignin/PE co-pyrolysis at multiple scales, providing theoretical support for the clean conversion and resource recovery of lignin and plastic waste.
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DOI
高影响因子
FUEL
·
2026
·
IF 7.8
Zeyu Wu,Zhen Yang,Xinyue Zhao,Xi Gao,Yuan Xue,Mo Zheng,Liangyuan Jia,Zhongyue Zhou
Catalytic co-pyrolysis of lignin and hydrogen rich plastics with zeolite can potentially mitigate the problems including low conversion and severe coking with lignin. However, controversial conclusions still exist regarding the synergistic effects and cross-reaction pathways between the two feedstocks, resulting from complex product composition and limited testing methods. To clarify the aforementioned problems, the current study investigated the catalytic co-pyrolysis of model compounds from lignin (guaiacol) and polyethylene with HZSM-5 by using in-situ sampling and online vacuum ultraviolet photoionization mass spectrometry (VUV-PIMS). Specifically, C6 hydrocarbons (n-hexane, hexene, and hexadiene) with different unsaturation degrees were chosen to understand the role of plastic-derived volatiles in co-pyrolysis. Pyrolysis of individual feedstock showed that the increase of double bonds in C6 hydrocarbons could enhance the production of aromatic hydrocarbons, while the conversion of guaiacol to aromatic hydrocarbons occurred following the pathways as: guaiacol→catechol→phenol&cresol→BTX (benzene, toluene, and xylene). Analyzing the evolution of major intermediates and products from co-pyrolysis showed that hydrogen transfer from C6 hydrocarbon to guaiacol significantly enhanced the conversion of catechol to phenol/cresol and subsequent hydrodeoxygenation to BTX. Hexadiene showed the strongest synergistic effects with guaiacol, as abundant hydrogen was generated from aromatization reaction and then transferred. Fitting the evolution curves with 1st order catalyst deactivation kinetics model indicated that the decay factors calculated based on the yield changes of BTX and typical phenolic products were significantly lower with co-pyrolysis. The synergistic effects to mitigate catalyst deactivation and coke formation were further confirmed by characterizations of spent catalysts, catalytic coke and coke precursors, strength of which followed the order as hexadiene (16.7%) > hexene (13.0%) > n-hexane (8.5%). These experimental observations were further corroborated by ReaxFF MD simulations, which provide complementary evidence for hydrogen-transfer interactions.
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DOI
高影响因子
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
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2022
·Vol. 47
·期 6
·7123-7134
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IF 2.807
Wang Pengjie,Xiong Liping,He Zhongyi,Xu Xin,Hu Jianqiang,Chen Qi,Zhang Renhui,Pu Jibin,Guo Lei
The corrosion inhibition effect and synergistic mechanism of novel imidazoline derivative (SMIF) and benzimidazole (BMZ) in 3.5 wt% simulated concrete solution were studied experimentally and theoretically. The complex inhibitors have the most outstanding inhibition efficiency when SMIF concentration is 0.1 g/L and BMZ is 0.9 g/L, the corrosion inhibition efficiencies of weight loss, Electrochemical Impedance Spectroscopy and Potentiodynamic polarization curve (Tafel) were 88.81%, 86.27% and 90.22%, respectively. Electrochemistry analysis results proved that the corrosion inhibition mechanism of the inhibitors in the corrosion solution was mainly the formation of a protective film on the surface of carbon steel. FT-IR, Energy Dispersive Spectroscopy and X-ray Photoelectron Spectroscopy all proved the existence of the protective film. Molecular dynamics proved that the composite inhibitor molecules could be stable on the surface of carbon steel and when consist of complex inhibitor was 0.1 g/L SMIF and 0.9 g/L BMZ the stable adsorption morphology were the highest. This work confirmed that SMIF and BMZ inhibitors have a good synergistic effect, greatly improving the inhibition efficiency and reducing the cost of corrosion inhibition, and has a certain guiding significance for synergistic inhibition.
研究领域:
材料科学
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电化学
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表面科学
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DOI
高影响因子
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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2023
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IF 2.9
Bingyue Yan,Wei Yang,Yuyao Zhong,Qijun Duan,Jun Xie
With the development of alternate electrical power system and the improvement of voltage level, the operation conditions faced by epoxy resin (ER) insulation materials are becoming more and more complex. The traditional ER materials have been difficult to meet the increasingly stringent requirements. In this paper, the thermal and mechanical properties of DGEBA/TDE-85/MTHPA blend system were studied by molecular dynamics (MD) simulation and experiment. The results show that the addition of TDE-85 can significantly improve the thermal and mechanical properties, and the comprehensive improvement effect is the best when the molar ratio of DGEBA and TDE-85 is about 8:2. The experimental results are consistent with the simulation results. Further analysis of the micro-parameters of the monomer and the cross-linking network found that the torsional energy barrier of TDE-85 is higher than DGEBA. And the compatibility of the two ER is better when the ratio is 8:2. In addition, TDE-85 can introduce high-stability Y-nodes into the system, making the cross-linked network more stable, which has a significant effect on improving the thermal and mechanical properties. The research provide a reference for the blending modification of high-performance ER for high-voltage insulation.
研究领域:
材料科学
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高分子化学
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DOI
PubMed
高影响因子
JOURNAL OF HAZARDOUS MATERIALS
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2021
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IF 10.588
Nan Zhao,Feng Ju,Quanwei Song,Hui Pan,Hao Ling
Soil clay minerals are effective substrate adsorbents of polycyclic aromatic hydrocarbons (PAHs) in natural soil. The adsorbed PAHs result in long-term contamination of soils. In this paper, a typical PAH phenanthrene (Phe) and nine high purity clay minerals are selected as representative PAH pollutants and adsorbents, respectively. A series of experiments have been conducted to disclose the relationship between the Phe adsorption effect of these clay minerals and their physical properties, including specific surface area (SSA), cation exchange capacity (CEC) and contact angle (CA). Molecular simulation methods are performed to explore the mechanism of clay mineral structure on Phe adsorption at the molecular level. Density functional theory (DFT) calculation suggests that the adsorption of Phe on clay minerals is mainly due to the van der Waals effect. The strength of the O-H-π effect is greater than that of the hydrophobic effect of Phe adsorption. Molecular dynamic (MD) simulations imply that the hydration effect of cations hinders the Phe hydrophobic adsorption by occupying the adsorption sites. Based on the mechanism explored, a simple empirical model is proposed, and the adsorption distribution coefficient K d of clay mineral and water phases can be precisely predicted by the three physical properties of clay minerals, without rigorous quantitative analysis of soil clay minerals.
研究领域:
环境科学
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化学
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土壤学
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DOI
PubMed
高影响因子
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
·
2023
·Vol. 34
·期 14
·1185
·
IF 2.8
Zhou Jianping,Hua Yikun,Long Biyu,Huang Sumei,Chen Xiaohong
Using interface modification is an effective method to improve the crystallinity and stability of perovskite solar cells (PSCs). P-type poly(9-vinylcarbazole) (PVK) inserted the interface of perovskite and electron transport layer (ETL), which can improve the crystallinity and stability of PSCs. However, pure PVK-modified interface of perovskite/ETL is sensitive to the modified thickness and UV exposure, which can only improve limited PCE and anti-UV durability compared to the reference PSCs. The anti-oxidant (1,2-dioxoethylene)bis(iminoethylene) bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate) (MD-697) doped into poly (9-vinyl carbazole) (PVK) was firstly introduced to modify the interface of perovskite and phenyl-C 61 -butyric acid methyl (PCBM). MD-697:PVK-modified PSCs got the champion PCEs of 20.75% with less hysteresis effect, which is far higher than PCE (19.03%) of PVK-modified PSCs, (17.58%) MD-687-modified PSCs and (17.1%) of reference PSCs. MD-697:PVK-modified PSCs remained 89% of the original PCEs aged for 2800 h at room temperature and RH 85% under encapsulating condition and still remained 94% of the original PCE value aged for 6 h UV irradiation, which show best moisture resistance and UV durability. The joint coordination of C=O, NH and OH groups of MD-697 and carbazole groups of PVK can contribute to best crystallization of the perovskite layer, improving passivation effect and superior interface contact at perovskite/PCBM layers. The quasi-continuous two-dimension layer was formed on the surface of 3D perovskite film, which can further inhibit moisture invasion along grain boundaries. Therefore, MD-697:PVK jointly modified the perovskite film is an effective method to obtain efficient and stable PSCs.
研究领域:
光伏技术
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材料科学
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可再生能源
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纳米技术
·
半导体器件
✓ 已验证
DOI
高影响因子
Journal of Physical Chemistry Letters
·
2022
·
IF 6.888
Yongsheng Luo,Ai-Ping Pang,Peizhi Zhu,Dayang Wang,Xiaolin Lu
Revealing interfacial shear-induced structural responsiveness has long been an important topic in that most fluids in nature and human life are in motion and cause interesting boundary phenomena. It is amazing how the polymer chain conformation or local structural features at a boundary change under the effective shear condition. In this study, microfluidic-assisted sum frequency generation (SFG) vibrational spectroscopy and all-atom molecular dynamics (MD) simulation are combined to reveal that the shear flow can effectively block the so-called thermal coil-to-globule transition of the poly(N-isopropylacrylamide) (PNIPAM) brushes on the solid substrate, and the normal coil-to-globule transition transfers to a coil-to-stretch one under shear flow with increasing ambient temperature. Such findings are attributed to the balance between the shear flow and the molecular interaction with respect to the polymer chains and adjacent water molecules, thus demonstrating the significant effect of the shear flow on the structural and dynamic behaviors of the polymer chains at the boundaries from the molecular level.
研究领域:
高分子科学
·
软物质物理
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表面与界面科学
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光谱学
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流体力学
·
分子模拟
✓ 已验证
DOI
高影响因子
WATER RESEARCH
·
2026
·
IF 12.8
Xiaoyue Zhang,Jun Nan,Yufeng Chen,Qiqing Duan
An in situ enhanced CFS system was developed for algae-laden water treatment. • PSD, MD, and DLCA jointly revealed floc formation mechanisms during CFS. • 2-3 μm particles provided potential early-warning information for CFS performance. • Pre-oxidation and sequential Fe/Al dosing yielded compact flocs with higher D f . An in situ enhanced coagulation-flocculation-sedimentation (CFS) system coupled with online particle detection was developed for algal removal in drinking water treatment. Particle size distribution (PSD) dynamics, molecular dynamics (MD) simulations, and DLCA modeling were integrated into a multiscale framework to characterize floc growth dynamics and reveal the mechanisms governing CFS performance. PSD analysis suggested that 2-3 μm particles were important intermediate indicators of floc development and removal. Moderate pre-oxidation with FeCl 2 -KMnO 4 achieved 95.7% algal removal. DLCA simulations showed that pre-oxidation accelerated floc growth and increased the radius of gyration (R g ) to 10.18-12.44. Sequential Fe/Al dosing with secondary coagulant addition at 90 s achieved comparable algal removal (94.4%). MD simulations indicated that Fe 3+ formed strong electrostatic interactions with natural organic matter (-3000 to -4000 kJ mol −1 ). The DLCA model was validated by experimental floc images and morphological analysis, which yielded an R g of 10.41 and a growth rate of 0.0362 under sequential Fe/Al dosing. Both pre-oxidation and sequential Fe/Al dosing increased floc fractal dimensions, generating more compact and stable aggregates. These findings established a multiscale mechanistic framework for optimizing enhanced CFS processes in algae-laden drinking water treatment systems. Download: Download high-res image (297KB) Download: Download full-size image
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DOI
高影响因子
CHEMICAL ENGINEERING JOURNAL
·
2026
·
IF 12.5
Min Zhou,Guanjun Chen,Ningbo Yu,Zhiwu Liang,Hongxia Gao
DMSO promotes primary/secondary amines and sustains tertiary amine kinetics. • DMSO enhances amine nucleophilicity by restructuring solvation shells and modulating N H interactions. • Destabilized transition states in DMSO lower activation barriers, promoting reaction activity. • Provides molecular insights for designing efficient water-lean CO 2 capture systems. The high energy demand associated with regeneration poses a significant bottleneck for conventional aqueous amine absorbents, rendering the R&D (Research and Development) of water-lean systems crucial for energy-efficient CO 2 capture. This study employs an integrated approach combining stopped-flow apparatus with multi-scale simulations to systematically investigate the intrinsic kinetic behavior of AP, EAE and MDEA in DMSO-H 2 O mixed solvents ([H 2 O]: 0–55 M for AP and EAE, 5–55 M for MDEA). Experimental results revealed distinct solvent-response profiles for the three amines: the intrinsic rate constant k 0 of AP increased monotonically with decreasing water content, peaking in pure DMSO; EAE exhibited a non-monotonic U-shaped trend with a kinetic minimum at 20 M water; whereas MDEA maintained a relatively stable kinetic profile. Molecular dynamics (MD) simulations indicated that DMSO restructures solvation shells to alleviate steric shielding effects and enhanced the electron density of the amine nitrogen, thereby improving local reactivity. Density functional theory (DFT) calculations further corroborated that DMSO lowered reaction activation barriers by destabilizing transition states through the attenuation of hydrogen-bond stabilization. This work elucidates the cooperative regulation mechanism involving DMSO solvent effects and electronic properties, providing a theoretical basis for the rational design of efficient water-lean CO 2 capture systems.
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DOI
高影响因子
Journal of Environmental Chemical Engineering
·
2024
·
IF 7.4
Zhonghua Xue,Yali Feng,Haoran Li
To achieve the efficient flotation desilication of magnesite tailings (MT), this research systematically investigated the selective adsorption behavior of dodecylamine (DDA) and its compound collectors formed by mixing with Polysorbate surfactants and DDA. The investigation integrated experimental and simulation approaches. The results of the flotation experiment showed that the compound collector improved the MgO grade of the concentrate by 0.20% compared to DDA alone. Additionally, the SiO 2 content was reduced by 1.04%, and the concentrate achieved a MgO grade of 41.95%. Molecular simulations provided new insights into the enhanced flotation mechanism with compound collectors, focusing on the size effect of collectors at the solid/liquid interface and bubble modification of collectors at the gas/liquid interface. The analysis indicates that small-size compound collectors can optimally utilise the collecting performance of individual DDA molecules, thereby effectively reducing reagent consumption per unit. Correlation tests indicate a notable enhancement in the hydrophobicity of the quartz surface subsequent to the application of the compound collector, suggesting that the compound collector exhibits a more solidophilic characteristic than DDA. The collectors of the compound facilitate the movement of water molecules on the bubble surface. This leads to a significant increase in the hydrophobicity of the bubble surface, which in turn increases the likelihood of bubble-particle contact collision and adhesion. Compared to DDA, the low dosage of compound collector has the potential to reduce costs and lay the foundation for industrial-grade MT flotation purification.
研究领域:
矿物加工工程
·
计算化学
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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）