CHEMICAL ENGINEERING JOURNAL
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2025
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IF 13.2
Wenyao Duan,Siwei Liu,Chunhao Wang,Guangmei Cao,Chunyun Hu,Xia Jiang
Green hydrogen production from biomass via gasification process is an emerging and widely concerned technology. However, tar as a byproduct of the gasification process can clog and corrode gasification equipment, thereby reducing gasification efficiency. While steam reforming technology can efficiently convert tar into H 2 , the catalyst deactivation remains a significant challenge. This research synthesized novel NiAl catalysts by one-pot evaporation-induced self-assembly (EISA) method for converting tar into H 2 . The results revealed that the 2.4-NiAl-7 catalyst was the most active, achieving a toluene conversion rate of 99.9 %, a hydrogen yield of 181.2 mmol/g toluene at 750 °C, and demonstrating excellent resistance to carbon deposition and long-term stability with a steam/carbon(S/C) ratio of 3. A series of characterizations confirmed that moderate metal-support interaction was crucial because of the confinement effect (embedding Ni nanoparticles into the mesopore) and the unique NiAl spinel structure. Additionally, the SRT performance (gas yields) was found to be positively correlated with the degree of Ni dispersion. This research reveals new insights in designing a catalyst for long-term practical applications in the conversion of tar into H 2 during steam reforming.
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Biomolecules
·
2025
·Vol. 15
·期 10
·1435
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IF 4.8
Xiaole Yang,Xia Tian,Ruizhou Tang,Jiahuan Li,Xuning Zhang,Tingting Li
Chiral amines are vital structural motifs in pharmaceuticals and agrochemicals, where enantiomeric purity governs bioactivity and environmental behavior. We identified a novel ( R )-selective amine transaminase (MwoAT) from Mycobacterium sp. via genome mining, which exhibits activity toward the synthesis of the chiral amine ( R )-1-methyl-3-phenylpropylamine. The enzyme displayed optimal activity at pH 7.0 and 40 °C, with high thermostability and solvent tolerance. Using an AlphaFold3-guided semi-rational engineering strategy integrating molecular docking, alanine scanning, and saturation mutagenesis, residue L175 was pinpointed as critical for substrate binding. The resulting L175G variant exhibited a 2.1-fold increase in catalytic efficiency (k cat /K m ) and improved thermal stability. Applied to the asymmetric synthesis of ( R )-1-methyl-3-phenylpropylamine—a precursor for the antihypertensive drug dilevalol and potential scaffold for crop protection agents—the mutant achieved 26.4% conversion with ≥99.9% ee. The enzyme also accepted several ketones relevant to agrochemical synthesis, underscoring its versatility. This work delivers an engineered biocatalyst for sustainable chiral amine production and demonstrates an AI-assisted protein engineering framework applicable to both medicinal and agricultural chemistry.
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2025
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IF 5.4
Qi Zhang,Wenxuan Li,Jianzhe Ma,Caihong Xue,Guijun Yang,Hongmin Wang,Hui Nan,Heqi Li
Waterborne epoxy resin coatings are extensively utilized in the corrosion protection of metal materials, primarily due to the excellent environmental protection capabilities. However, their hydrophilicity often limits their corrosion resistance. In order to improve the corrosion resistance of waterborne epoxy resin coatings, Zn 2+ and Mn 2+ double cations were introduced into waterborne epoxy resin in this paper to prepared the P-E-Zn/Mn composite coating with the high crosslinking density. The article systematically studied the corrosion resistance of waterborne composite coatings doped with dual cations (Zn 2+ /Mn 2+ ) and single cations (Zn 2+ or Mn 2+ ), and compares the actual situations of waterborne composite coatings under two doping conditions in salt spray tests and acid corrosion experiments. DFT calculation revealed the corrosion resistance mechanism of Zn 2+ /Mn 2+ double cation doping in waterborne epoxy resin. The experimental results showed that the corrosion resistance of P-E-Zn/Mn composite coating doped with dual cations (Zn 2+ /Mn 2+ ) is superior to that of pure waterborne epoxy resin coating and single doped (Zn 2+ or Mn 2+ ) waterborne epoxy resin coating. DFT calculations demonstrated that the adsorption effect between double cations (Zn 2+ /Mn 2+ ) with PVA and waterborne epoxy resin molecules promoted the formation of O-Zn-O and O-Mn-O bonds, thereby enhancing the curing crosslinking reaction of the P-E-Zn/Mn waterborne epoxy resin coatings. The complex cross-linking structure of O-Zn-O and O-Mn-O in P-E-Zn/Mn coating enhanced corrosion resistance and also improved resistance in acidic environments.
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INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
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2025
·Vol. 26
·期 20
·10231
·
IF 4.9
Di Zhang,Lu Jiang,Yujiang Dai,Xinxin Si,Huifang Li,Komal Anjum
The bleeding sap of Luffa cylindrica (L.) Roem has been used for the treatment of tuberculosis since the record of Supplements to Compendium of Materia Medica . The active components and possible mechanism of it are yet ambiguous. Hence, this study is focused on investigating the possible mechanism underpinning this effect on the perspective of the antioxidant ingredients from the bleeding sap. Through organic solvents extraction, HPLC fractionation, DPPH trials evaluation, and UHPLC-Orbitrap tandem MS identification, a total of 37 compounds were identified from the bleeding sap with the strongest antioxidant ability. Network pharmacology, bioinformatics, and molecular docking as well as literature review revealed 13 compounds, including linoleic acid, abietic acid, and tretinoin, that might exert their anti-tuberculosis function via actions with PPARγ or MAPK pathway. These findings offer guidance for the potential applications of Luffa cylindrica (L.) Roem as a functional food.
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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2025
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IF 4.6
Zhangsibo Yu,Xue Wei,Le Dai,Wanli Ma,Weiwei Li,Xiu'ai Li,Xiao-Le Han
The rising incidence of neurodegenerative disorders linked to protein fibrillation in aging populations highlights the need for efficient, low-toxicity fibrillation inhibitors. Quercetin, a natural flavonoid, shows potential in both suppressing fibrillation and disaggregating mature fibrils. However, its mechanisms require further investigation. This study examines the dual binding modes of Quercetin to bovine serum albumin (BSA) using spectroscopic and molecular simulation techniques. These approaches reveal hydrophobic-driven complexation and polar interaction-mediated structural interference. Together, they provide insight into its role in amyloid suppression. Through Thioflavin-T (ThT), 8-anilino-1-naphthalenesulfonic acid (ANS), and Congo Red (CR) analysis, we confirm that Quercetin inhibits BSA fibrillation kinetics and prevents amyloid-like aggregation. Ultraviolet-visible (UV–vis) and variable-temperature fluorescence spectroscopy show that static quenching is the dominant interaction. This interaction is driven by entropy and hydrophobic burial at Sudlow site I (subdomain IIA). A 1:1 binding stoichiometry is also supported. Competitive displacement assays and molecular docking reveal that Quercetin binds preferentially to subdomain IIA through π-π stacking and hydrogen bonds (e.g. Trp-214, Ser-192). Scanning electron microscopy (SEM) further validates Quercetin's suppression of fibrillar growth. This study uncovers the interaction mechanism between Quercetin and BSA. It also provides theoretical support for its potential in anti-fibrillation therapy. Additionally, it highlights the advantages of combining spectroscopic and molecular simulation methods to study biomolecular interactions.
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JOURNAL OF COLLOID AND INTERFACE SCIENCE
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2025
·
IF 9.7
Lu Hao,Zhangyou Wang,Jiawen Li,Fangge Cheng,Jia Liu
Advancements in direct methanol fuel cells (DMFCs) have underscored the critical need for efficient electrocatalysts owing to sluggish methanol oxidation reaction (MOR) kinetics. The coupling of Au and Pt regulates Pt electronic structure, enhancing catalytic performance. To further optimize Pt catalytic performance and improve atomic utilization efficiency, we designed an active structure featuring heteronuclear Pt Au atomic pairs coupled with Pt clusters. By carefully controlling the sequence of key synthesis steps, we successfully developed the Pt@Pt-Au/NC-2 catalyst, achieving an optimal mass activity of 4.77 A mg Pt − 1 and specific activity of 4.57 mA cm − 2 , outperforming commercial Pt/C catalysts by 5.81- and 3.20-fold, respectively. Additionally, the catalyst demonstrates exceptional CO tolerance, ensuring excellent long-term stability. Experimental findings integrated with density functional theory (DFT) calculations demonstrate that the electronic effects of the atomic Pt Au pair enhance the CO oxidation rate and the synchronization of the hydroxide-mediated proton coupled electron transfer (HM-PCET) process, thereby facilitating the methanol oxidation reaction. This research not only emphasizes the precise synthesis of advanced atomically dispersed materials but also deepens the understanding of structure-performance relationships in multi-metallic catalytic systems, contributing to a wide range of its applications.
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Journal of Water Process Engineering
·
2025
·
IF 6.7
Xingtao Xue,Min Yao,Junxin Yu,Huiyun Lu,Yubo Liu,Hongbin Wang,Huasheng Gao
The widespread use of antimony as a catalyst in the textile industry presents risks to ecosystems and human health. This study investigated the removal of Sb(V) using three iron-based coagulants —polymeric ferric sulfate (PFS), ferric chloride (FeCl 3 ), and ferrous sulfate (FeSO 4 )—via coagulation-sedimentation, and elucidates the coagulation mechanism by speciation analysis and characterization of precipitate. At a wastewater pH of 5–6, PFS and FeCl 3 achieved 96 % removal of 1.0 mg-Sb/L with a dosage of 12 mg-Fe/L, while FeSO 4 showed only 78 % removal, primarily due to the requisite oxidation step to Fe(III) before hydrolysis and precipitation. Phosphate ions, organic dyes and humic acids could compete with Sb(V), thereby reducing its removal efficiency. Sequential chemical extraction and instrumental characterization analysis revealed that the primary components of the precipitate were FeSbO 4 and Fe r SbO 4 (OH) 3r-3 when PFS or FeCl 3 was used as the coagulant. During Sb(V) removal process employing FeSO 4 coagulant, a large portion of Fe(II) underwent direct reaction with Sb(V) to form FeSb 2 O 6 , while the remaining fraction was oxidized to Fe(III) and generated FeSb 2 O 6 and Fe r SbO 4 (OH) 3r-3 via the Fe(III) reaction pathway. The removal of Sb(V) was mainly due to chemical precipitation (90 %) and hydrolysis adsorption (10 %). PFS coagulation is a promising method for removing Sb(V) from textile wastewater.
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OPTICAL MATERIALS
·
2025
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IF 4.2
Hao Wang,Hongyan Zhao,Guangqiang Liu,Cuixia Bi,Zhuo Zhang,Sujuan Feng,Shoubao Zhang,Shengjun Liu,Xiaolong Yin,Xiwen Zhang
A three-dimensional multi-pocket semi-funnel composite anodized aluminum template (AAO) substrate modified with silver nanoparticles (AgNPs@MPSF-AAO) was successfully constructed via two-step anodic oxidation, pore-expanding treatment, magnetron sputtering, and annealing. Using 4-aminophenylthiophenol (4-ATP) as the probe molecule, the substrate with the best SERS performance was prepared with 100-s sputtering followed by 3-h annealing, the detection limit was as low as 10 −14 mol/L, the logarithm of the concentration showed a good linear relationship with the Raman signal, and the enhancement factor was as high as 6.16 × 10 7 , with a relative standard deviation (RSD) of 7.3 %, showing excellent sensitivity and uniformity. The substrate achieved indirect detection of Hg 2+ through the specific reaction of Hg 2+ with the thiol group of 4-ATP, with low detection limit of 10 −9 mol/L. Moreover, the detection of pesticides (e.g., carbaryl and thiram) verified its practical application potential, offering an efficient solution for the rapid detection of trace harmful substances in industrial wastewater and environmental pollutants.
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LWT-FOOD SCIENCE AND TECHNOLOGY
·
2025
·
IF 6.6
Hong Liu,Xiaoqing Mei,Xiaoqing Ye,Yuan Liu,Yuhui Zheng,Yu Chen,Ziqi Xiao,Yusheng Xu,Jing Ding,Ping Liu,Min Xu,Weifeng Sun,Wenwu Ding
The doubanjiang-meju was an important intermediate product for Pixian Douban (PXDB) production. In this study, the fermentation in rotary drum fermenter (FRDF) for doubanjiang-meju was studied by comparing with the fermentation in the fermenter of constant temperature (FFCT). Compared with the FFCT, the FRDF showed higher contents of organic acids and free amino acids, and lower content of aflatoxin B 1 (AFB 1 ). The largest quantity of detected volatiles was 87 in the FRDF but 78 in the FFCT. Six key aromas in the FRDF showed stronger odor activities than those in the FFCT, and one key aroma 2,6-dimethylpyrazine appeared only in the FRDF. The core microbes were the same in the two processes except that Tetragonococcus halophilus appeared only in the FRDF, but the microorganisms in the FRDF presented more effective for the flavor formations and the AFB 1 degradation. The results indicated the FRDF had the better performances than the FFCT.
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Foods
·
2025
·Vol. 14
·期 21
·3738
·
IF 5.1
Fengge Wen,Mengxue Wang,Lili Zhang,Wen Duan,Baoguo Sun,Jianping Xie,Mingquan Huang,Shihao Sun,Rui Yang,Yuyu Zhang
This study employed a combined computational and experimental approach to investigate the molecular recognition mechanism of 4-methylphenol by human olfactory receptor hOR9Q2. The strategy integrated molecular docking using BIOVIA Discovery Studio, structural modeling of hOR9Q2 based on the AlphaFold2-predicted, molecular dynamics simulations with GROMACS software employing the AMBER14SB force field, and systematic site-directed mutagenesis validation. Computational simulations revealed that the binding cavity formed by transmembrane domains TM3, TM5, and TM6 serves as the key interaction region, with van der Waals, hydrophobic, and Pi-sulfur interactions driving stable binding (ΔG = −40.173 ± 0.34 kJ/mol). Functional characterization identified six critical residues (Cys112, Val158, Met207, Phe251, Leu255, and Tyr259) as essential for receptor activation, while mutations at Ile71 and Ala108 resulted in partial functional impairment. This study reveals the structural basis for hOR9Q2’s selective response to 4-methylphenol, while establishing a computational–experimental framework for precisely locating functional sites on olfactory receptors. These findings elucidate the molecular mechanism of odorant recognition and provide insights for developing odorant prediction models and designing specific olfactory receptor modulators.
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CHEMICAL ENGINEERING JOURNAL
·
2025
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IF 13.2
Li Wang,Mengyun Wang,Anhui Lin,Zhuozhen Qian,Yanfang Wu,Zhiyu Liu,Xiaomei Chen
Traditional methods for detecting foodborne pathogens rely on culture techniques, while advanced analytical instruments, though more sophisticated, are unsuitable for rapid detection and cannot eliminate residual contamination from secondary sources. In this study, a novel method integrating near-infrared light-induced upconversion fluorescence sensing with photothermal sterilization was developed for the detection of Vibrio parahaemolyticus ( V. parahaemolyticus ). Upconversion nanoparticles (UCNPs) were used as a fluorescence signal carrier, and silica-modified hollow polydopamine (PDA)-loaded Fe 3 O 4 @Au (HS-PDA@Fe 3 O 4 @Au) functioned as a photothermal element. Based on fluorescence resonance energy transfer (FRET) and photothermal effect, an electromagnetic-driven microfluidic fluorescence platform was constructed to achieve sensitive detection and in situ sterilization of V. parahaemolyticus . More importantly, the platform allows programmable control of the shuttling of magnetic materials within the functional compartments of the sensing chip. Under optimal experimental conditions, the detection limit for V. parahaemolyticus was 5 CFU/mL, and the linear range was 8–10 6 CFU/mL. Additionally, the sterilization rate reached 100 % after 8 min of 980 nm near-infrared irradiation, effectively eliminating the residual pathogenic bacteria and preventing secondary pollution. Therefore, the platform developed in this study demonstrates great potential for on-site detection of V. parahaemolyticus in seafood.
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Food Chemistry-X
·
2025
·
IF 8.2
Zhifeng Zhang,Zehao Li,Gang Fan,Lulu Zhang,JingNan Ren,Kangning Wu,Youli Ma
Identifying the key aroma-active compounds in wolfberry pulp is essential for ensuring product quality. In this study, the key odorants in fresh wolfberry pulp (FWP), dried wolfberry pulp (DWP) and mixed wolfberry pulp (MWP) were systematically characterized using sensory evaluation, comprehensive two-dimensional gas chromatography and time-of-flight mass spectrometry (GC × GC-TOFMS), gas chromatography-mass spectrometer-olfactometry (GC–MS-O), and headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS). A total of 58 odorants were detected across the three samples, exhibiting flavor dilution (FD) factors ranging from 1 to 243, while 33 odorants showed odor activity values (OAVs) greater than 1. Data analysis identified hexanal, ( E )-2-hexenal, geranylacetone, 2-undecanone, 6-methyl-5-hepten-2-one, 1-hexanol, 4-hexen-1-ol, 2-hexen-1-ol, 2-pentylfuran, eremophilene, and β-selinene as the key aroma-active compounds in FWP. Furthermore, HS-GC-IMS provided distinctive fingerprint profiles that allowed clear differentiation of 84 odorants among FWP, DWP, and MWP. These findings establish a theoretical basis for the quality control and improvement of wolfberry pulp products.
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