SEPARATION AND PURIFICATION TECHNOLOGY
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2019
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IF 5.107
Jun Li,Long-Fei Ren,Jiahui Shao,Yonghui Tu,Zhongbao Ma,Yuanxin Lin,Yiliang He
Electrospinning is a notable technique to prepare nanofibrous membranes with remarkable features required for membrane distillation (MD). However, hydrophobic membrane fabricated by electrospinning alone could hardly ensure a high flux. In this study, triple layer membrane that is composed of a PVDF-PTFE hydrophobic layer, a PET support layer, and a chitosan-polyethylene oxide (CS-PEO) hydrophilic layer, was fabricated by electrospinning. Firstly, the PVDF-PTFE and CS-PEO layers were optimized, whose contact angles and thicknesses were 144.3°, 55 μm and 20°, 75 μm, respectively. Then, the triple layer membrane (TL-M), dual layer membrane without hydrophilic layer (DL-M) were fabricated and tested in a DCMD process using 3.5 wt% NaCl as the feed to illustrate the effect of hydrophilic layer. The triple layer composite membrane (average flux: 19 kg/m −2 h −1 , rejection rate: 99.92%) showed better performance in comparison to the dual-layer membrane (average flux: 15 kg/m −2 h −1 , rejection rate: 99.88%). In addition, the driving forces of TL-M (from 14.34 to 14.16 kPa) and DL-M (from 13.26 to 12.88 kPa) were calculated. Results suggested the incorporation of hydrophilic layer could increase the driving force, and largely enhance the membrane flux which could ensure the triple layer membrane possesses a good potential for DCMD application.
研究领域:
材料科学
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环境工程
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产品关联
DOI
高影响因子
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2023
·
IF 8.2
Shuang Xiao,Peng Zhang,Guowen Zhang,Wenwen Li,Haowen Lin,Xing Hu
The activation of toll-like receptor 4 (TLR4) signaling is crucial for initiating and coordinating the immune response against infections, and is proved as a vital target for inflammatory diseases. Herein, TLR4 with sufficient amount and functional activity was generated by heterologous expression and used to investigate the mechanism of apigenin (Api)/chrysin (Chr) inhibition of TLR4 activation. The results demonstrated that Api/Chr exhibited a strong fluorescence quenching effect through a static quenching and a high binding affinity ( K a > 10 5 L·mol −1 ) with TLR4, indicating the potential of Api/Chr as a TLR4 inhibitor. Additionally, the binding of Api/Chr induced a loose and unstable conformation of TLR4 with evidence like the decreased hydrophobicity of the tryptophan microenvironment, decreased α-helix content and increased free sulfhydryl content, resulting in reduced stability of the TLR4. The computer simulations revealed that Api/Chr occupied the myeloid differentiation factor 2 (MD-2) binding region, preventing MD-2 from binding to TLR4. Furthermore, the accuracy of the binding site between Api/Chr and TLR4 was confirmed through genetic mutations . Overall, the mechanism by which Api/Chr inhibited TLR4 activation was elucidated at the macroscopic and molecular levels, providing the worthful information concerning the future therapeutic application of Api/Chr as a natural TLR4 inhibitor.
研究领域:
免疫学
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药理学
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分子生物学
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DOI
PubMed
高影响因子
FOOD CHEMISTRY
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2024
·
IF 8.5
Yang Li,Jing Xu,Fuwei Sun,Yanan Guo,Daoying Wang,Tianfu Cheng,Minwei Xu,Zhongjiang Wang,Zengwang Guo
The interaction mechanism between soybean protein isolate (SPI) and furan flavor compounds with different structures is studied using spectroscopy, molecular docking , and MD simulation methods. The order of binding ability between SPI and furan flavor compounds is 2-acetylfuran>furfural>5-methylfurfural. The structural differences (position and quantity of methyl groups) of three furan flavor compounds are key factors leading to the different adsorption abilities of SPI for furan flavor compounds. The findings from spectroscopy analyses suggest that the interaction between SPI and furan flavor compounds involves both static and dynamic quenching mechanisms, with static quenching being the main factor. Molecular docking and MD simulations reveal the atomic-level mechanisms underlying the stable binding for SPI and furan flavor compounds at spatiotemporal multiscale. This study provides a theoretical framework for the production and adjustment of meat essence formula in the production of soybean protein-based meat products.
研究领域:
食品科学
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生物化学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2024
·
IF 5.3
Yijian Zhang,Kexin Jiao,Jianliang Zhang,Xiaoyue Fan,Shanchao Gao
The viscosity of Fe C Cr melt affects the mass transfer behavior during steelmaking processes. Reasonable regulation of viscosity can improve production efficiency. There is a close relationship between melt viscosity and structure. Therefore, it is of great theoretical significance to analyze the correlation between viscosity and structure of chromium-containing iron melt for the optimization of the whole metallurgical process. This study experimentally investigated the viscosity of Fe C Cr melt and utilized molecular dynamics simulation to analyze the formation and growth behavior of atomic clusters, revealing the correlation mechanism between structure and viscosity. As the Cr content increased from 11 % to 13 %, the melt viscosity increased by 10.05 %. At a temperature range from 1773 K to 1473 K, the viscosity reached a maximum of 15.5 mPa·s, representing a 40.9 % increase. Simulation results indicated that Cr C clusters within the melt act as intermediaries, connecting with Cr Fe and Fe C clusters to form Fe Cr C clusters. The key influence of increased Cr content on viscosity lies in promoting the generation of Fe Cr C multicomponent clusters, while the key influence of temperature reduction lies in promoting cluster growth. With the increase in Cr content, the number of clusters at 1773 K increased from 154 to 175, and the average volume of clusters increased from 212 Å 3 to 224 Å 3 . When the temperature decreased from 1773 K to 1473 K, the number of clusters increased by 51.2 %, and the average volume of clusters increased by 18.75 %. In comparison, the thermal state change had a greater impact on clusters, where temperature reduction led to rapid cluster growth, reduction of free volume within the melt, and ultimately resulted in increased viscosity due to the combined effects.
研究领域:
冶金学
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材料科学
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产品关联
DOI
高影响因子
JOURNAL OF CONTROLLED RELEASE
·
2022
·
IF 11.467
Xiaoshu Gao,Yin Xiong,Hening Chen,Xuheng Gao,Jiaxin Dai,Yutong Zhang,Wanhang Zou,Yang Gao,Zhenyan Jiang,Bing Han
Nanocarrier-aided drug delivery techniques have improved the absorption and permeability of drugs in nose-to-brain delivery. However, the molecular properties of nanocarriers during the delivery process are of great interest; in particular, the characteristics when penetrating barriers in vivo are crucial for the screening and optimization of materials for nasal inhalation. In this study, we have focused on two types of delivery systems: mucoadhesive nanoparticles (MAPs) and mucopenetrating nanoparticles (MPPs); both have been widely used for mucosal delivery, although a method for selecting the more effective type of drug carriers for mucosal delivery has not been established. Molecular dynamics (MD) simulations were used to reveal the all-atom dynamic characteristics of the interaction between different delivery systems and the nasal mucus protein MUC5AC . Among the systems tested, hydroxypropyltrimethyl ammonium chloride chitosan (HTCC) had the strongest interaction with mucin, suggesting it had better mucoadhesive performance, and that it interacted with MUC5AC more strongly than unmodified chitosan. In contrast, the mucus-penetrating material polyethylene gly co l-poly lactic acid-co-glycolic acid (PEG-PLGA), had almost no interaction with MUC5AC. The results of the MD simulations were verified by in vitro experiments on nanoparticles (NPs) and mucin binding. The drug delivery performance of the four types of NPs, analyzed by in vitro and ex vivo mucosal penetration, were all generally consistent with the properties of the material predicted from the MD simulation. These clues to the molecular mechanism of MAPs and MPPs may provide useful insight into the screening and optimization of nanomaterials suitable for nasal inhalation.
研究领域:
药剂学
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生物医学工程
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计算生物学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
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2024
·
IF 5.8
Hongdi Yu,Fawei Lin,Xuan Guo,Chujun Luan,Eslam Salama,Mona Ossman,Xinghua Liu,Rundong Li,Jiantao Li,Lei Che,Wangyang Tian,Beibei Yan,Guanyi Chen
Pyrolysis of oily sludge (OS) possesses dual advantages of oil recovery and harmless treatment. Exploring the reaction pathway for petroleum hydrocarbons during pyrolysis in the presence of minerals is critical for optimizing pyrolysis parameters. This study selected six pure soil minerals and five typical oil compounds as representative to simulate OS samples. Model compounds are more helpful deriving and clarifying the internal mechanism. The mixed oil compounds were continuously loading fed into reactor loaded with varied minerals, which was facilitated the detection of pyrolytic products. Meanwhile, the pyrolysis reaction pathways of oil compounds at different temperature and pressure were simulated by ReaxFF MD. According to the experimental results, high temperature increased the content of light hydrocarbons and gas products (i.e., C 3 H 4 , C 4 H 8 , CH 4 , and H 2 ). Montmorillonite (MT) and illite (IT) exhibited catalytic ring-opening and cracking effects as alkaline minerals, while the kaolin (KL) presented catalytic aromatization effects. The catalytic ring-opening effect of calcite (CA) and hematite (MA) was equally evident, but quartz (QA) possessed a weak catalytic effect and even promoted condensation . n-Dodecane (ND) and 1-dodecene (1-DE) had more complicated pathways compared to other com-pounds with stable rings. The main cracking reaction pathway of ND was the breakage of β C C bond, and the C C bond at both ends was easier to break than the one in the middle. The pyrolysis reaction pathway of 1-DE not only included the breakage of β C C bond, and the generation of ethyl radicals. The methyl groups in methylcyclohexane (MC), methylbenzene (MB), and 1-methylnaphthalene (1-ME) could be detached, while ring-opening reactions generated free radicals . This work provides detailed explanation of pyrolysis reaction pathway of oil compounds and the catalytic mechanism of soil minerals, which helps us understand OS pyrolysis process.
研究领域:
环境化学
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能源工程
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石油污染治理
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热解机理
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计算化学
✓ 已验证
DOI
高影响因子
CARBON
·
2024
·
IF 10.5
Q. Chen,I.M. De Cachinho Cordeiro,W. Yang,A.C.Y. Yuen,T.B.Y. Chen,W. Wang,W. Yang,G.H. Yeoh,R.K.K. Yuen
Graphdiyne (GDY) is an emerging two-dimensional carbon allotrope comprising unique sp 1 and sp 2 hybridisation, which has attracted extensive investigation into various applications, especially as battery component materials owing to its excellent electromechanical properties. However, GDY's thermal stability and oxidation behaviour have yet to be evaluated, which is crucial to safety in high-energy applications. The present study characterised the thermophysical properties of GDY via reactive molecular dynamics (MD-ReaxFF) and experimental measurement. The oxidation kinetics and decomposition behaviour were elucidated and benchmarked with graphene (GP) and graphyne (GY) to investigate the correlation between thermal stability and morphology of carbon nanomaterials. The simulation results revealed the initial oxidation mechanism of GDY sheets, where the cleavage of C–C bonds was observed at the acetylenic chain and could be identified as the weak spots of the structural stability. As for oxidation kinetics, GDY's experimental and numerical activation energy was found to be 173.1 and 133 kJ/mol, which is lower than 220.8 kJ/mol of GP. The current work pioneer investigated the thermal stability of GDY using both experimental and numerical approaches. Meanwhile, different oxidation mechanisms between GP and GDY were distinguished and demonstrated in detail.
研究领域:
材料科学
·
化学
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产品关联
DOI
高影响因子
Journal of Toxicologic Pathology
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2022
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IF 1.25
Wen-Ling Mou,Shi-Ru Chen,Zhen-Ting Wu,Li-Hua Hu,Ji-Ye Zhang,Hong-Jie Chang,Hang Zhou,Ying Liu
Liver fibrosis results from liver inflammation and progresses to liver cirrhosis or liver cancer. It is known that nonalcoholic liver disease is mediated by the Toll-like receptor 4 (TLR4)/myeloid differentiation factor-2 (MD-2)–tumor necrosis factor-alpha (TNF-α) signaling pathway. This study aimed to investigate whether alcoholic liver disease is also mediated by this pathway. To this end, we first established rat models of liver fibrosis by administering alcohol. Next, the rats were injected with anti-TLR4 and anti-MD-2 antibodies. Real Time Quantitative PCR (RT-qPCR) and Western blotting were used to detect the activation of the TLR4/MD-2–TNF-α signaling pathway and hepatic stellate cells (HSCs). Moreover, the expression of molecules related to liver fibrosis was estimated. The morphology of rat liver tissue was observed through hematoxylin–eosin staining and Masson staining. For in vitro studies, Kupffer cells (KCs) isolated from the liver were transfected with si-TLR4 and si-MD-2 and co-cultured with HSCs to determine the activity of HSCs. It was found that alcohol treatment activated the TLR4/MD-2–TNF-α signaling pathway and upregulated the molecules associated with liver fibrosis. However, inhibition of TLR4 and MD-2 partially reversed this trend. Notably, in vitro studies indicated that knockdown of TLR4 and MD-2 in KCs partially inhibited LPS-induced activation of KCs and HSCs. Overall, this study showed that alcohol induces liver fibrosis via the LPS-TLR4/MD-2–TNF-α signaling pathway.
研究领域:
分子生物学
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免疫学
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病理学
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药理学
✓ 已验证
DOI
PubMed
高影响因子
MOLECULES
·
2026
·Vol. 31
·期 3
·
IF 5.1
Shuangnan Li,Linjie Wang,Yinghui Li,Zhenyu Zhang,Jidun Fang,Shiling Yuan
Soil moisture regulation is critical for vegetation restoration in arid ecosystems. Polymeric hydrogels, notably polyacrylic acid (PAA) and polyacrylamide (PAM), are widely employed as water-retaining agents to enhance soil water availability. However, the coupling between their distinct chemical structures and key performance metrics, particularly cycling stability and water retention kinetics in desert substrates, remains unclear. In this work, we present an integrated experimental–computational study to establish a “molecular structure–interfacial behavior–macroscopic property” framework for PAA and PAM. The results show that PAA exhibits a higher equilibrium water absorption (WAC ~242 g/g) and more stable water uptake capacity under cycling, whereas PAM displays much higher zero-shear viscosity and pronounced shear thinning with a yield plateau (~30 Pa). DFT and MD simulations trace these macroscopic disparities to their distinct electronic structures and hydration dynamics. Specifically, PAA’s strong electrostatic interactions and extended chain conformations promote a more rigid and ordered hydration shell, whereas PAM adopts a compact structure with greater chain mobility, resulting in a less ordered hydration layer. Collectively, these findings provide a structure-property framework for the scientifically grounded selection of water-retaining agents. The integrated experimental–computational methodology presented herein establishes a predictive framework for the rational design of functional materials in arid land restoration.
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DOI
PubMed
高影响因子
Desalination and Water Treatment
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2024
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IF 1
Shuang Wu,Yansong Zhang,Shengnan Kong,Haiyang Yan,Chuanrun Li,Huchuan Wang
s In this paper, a hybrid system of ultrafiltration and membrane distillation was used to study the resourceful reuse of active compounds and water resources in traditional Chinese medicine wastewater. Pre-treatment of turbid wastewater by ultrafiltration (UF) was found to maximise the retention of macromolecular organic matter in the wastewater using a 10 kDa ultrafiltration membrane at a trans-membrane pressure of 0.15 MPa. The UF filtrate was subjected to vacuum membrane distillation (VMD) at 60 °C, 95 kPa, 36 L·h −1 , and pH = 3, which ultimately recovered about 85 % of chlorogenic acid as well as about 74 % of baicalin. The UF-MD system can effectively separate the large organic molecules, small molecules of active compounds and water in the turbid wastewater of traditional Chinese medicine, so as to realise the recovery and reuse of valuable resources in the turbid wastewater of traditional Chinese medicine.
研究领域:
环境科学
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中药学
·
水资源管理
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产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Yongchao Miao,Qicheng Feng,Shuming Wen
Collectors are critical in the flotation and separation of fine-grained minerals. In this study, a new combined collector, namely phosphoric acid (SPA)/dodecylbenzene sulfonate isopropanolamine (DBIA) was prepared via self-assembly. First, the flotation of cassiterite was investigated using SPA and DBIA separately, and the micro-collection mechanism of these single-material collectors on the surface of cassiterite was clarified by density functional theory calculations. Then, combined SPA/DBIA collectors were prepared, and the effect of the SPA/DBIA molar mass ratio on cassiterite flotation performance was studied. Surface tension measurements and molecular dynamics (MD) simulations were used to investigate the gas–liquid interfacial self-assembly of the SPA/DBIA collector. Subsequently, the flotation separation behavior of SPA/DBIA on the solid–liquid–gas interface was experimentally evaluated, and the adsorption mechanism of this combined collector at the three-phase interface was comprehensively investigated by performing MD simulations. The results show that SPA/DBIA combined collectors can obtain 80.88 % cassiterite flotation recovery at 1.2 × 10 −4 mol/L. The addition of SPA led to the continuous adsorption of DBIA on the surface of cassiterite, forming a more stable and dense adsorption film. The mass density of the adsorption film was 319.27 ng/cm 2 , owing to the synergistic co-adsorption. Finally, the surface of the cassiterite was modified to enhance its hydrophobicity. This work demonstrates the application of collector self-assembly to improve the recovery of fine-grained cassiterite via flotation.
研究领域:
矿物加工工程
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材料科学与工程
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理论化学
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DOI
高影响因子
FLUID PHASE EQUILIBRIA
·
2025
·
IF 2.7
Huanhuan Hu,Linyun Luo,Zhongyuan Liu,Lin Tian,Guanjia Zhao
This study focuses on deep eutectic solvent (DES) systems composed of choline chloride and four alcohol-based hydrogen bond donors (glycerol, 1,3-propylene glycol, 1,2-propylene glycol, and 2,3-butylene glycol), with ethanol added at mole fractions ranging from 0 to 1. Experimental measurements of density and viscosity were conducted, and the results were validated using molecular dynamics (MD) simulations based on the GAFF force field and RESP2 charge model. The simulation results closely matched the experimental data, confirming the accuracy of the modeling approach. Radial distribution function and hydrogen bond analyses revealed that ethanol disrupts hydrogen bonds formed between the choline cation (CHO + ) and the anion (Cl − ), between the anion (Cl − ) and the hydrogen bond donor (HBD), and among HBD molecules themselves. Instead, ethanol forms weaker new bonds with CHO + , Cl − , and HBD. Consequently, at ethanol mass fractions of 49%, 53%, 43%, and 40% in the four systems, viscosity decreased by 96%, 88%, 93%, and 93%, respectively. Despite these changes, the overall DES hydrogen bond network remained largely intact. These findings demonstrate that ethanol effectively tunes the microstructure and viscosity of DESs, enhancing their potential for practical applications.
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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）