JOURNAL OF ALLOYS AND COMPOUNDS
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2026
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IF 6.3
Jinqiu Zhuo,Wenwen Lv,Zixin Li,Yaodan Cao,Bingbing Li,Yusen Huangfu,Yuchun Zhang,Jiaxu Zhang,Jie Wu
Molten salt method was effective to improve the photocatalytic performance of graphitic carbon nitride (CN). Nevertheless, various complex reactions took place in flux, leading to the complicated CN molecular structure. Therefore, besides high photoactivity, it was necessary to illustrate the structure-function relationship. Herein, CN nanosheets (CN-S) were prepared. After post-treated by LiCl molten salts, the photocatalytic H 2 O 2 rate over as-obtained CN-S-LiCl- x was dramatically increased from 22.3 to 81.4 mM·g −1 ·h −1 , much higher than the sample post-treated by NaCl and KCl molten salts. Compared to the initial CN-S, the -C N groups, bulk N-defects and surface N-defects were controllably introduced in CN-S-LiCl- x. These critical structural factors on photocatalytic H 2 O 2 performance were quantitatively studied, and the bulk N-defects displayed the correlation of linear relationship as high as 0.945. Electrochemical tests and DFT calculation indicated bulk N-defects were served as the main O 2 adsorption sites with adsorption energy of −4.33 eV, which not only accelerated surface reaction, but also extended light harvest and improved separation efficiency of photoinduced charge carriers. In photocatalytic H 2 O 2 mechanism study, one-step two-electron reduction and two-step single-electron reduction performed simultaneously, while the latter was primary. Our work has conducted a detailed analysis on the relationship between various structural factors and H 2 O 2 yield, and identified the key role of bulk N-defects. This provides new ideas to investigate photocatalytic H 2 O 2 evolution mechanism and design efficient CN-based photocatalysts.
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JOURNAL OF MOLECULAR MODELING
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2026
·Vol. 32
·期 3
·59
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IF 2.9
Shi Haiyang,Gan Guochao,Sun Shizheng,Han Xue,Ding Hao,Liu Shuang,Huang Yingzhou,Li Kai,Chen Weigen
Context The application of Raman spectroscopy for detecting furfural dissolved in transformer oil represents a highly promising approach for online monitoring for assessing the aging process of transformer insulating paper. Combining density functional theory (DFT) computational simulations with experimental measurements, the characteristic Raman spectra of the furfural molecule were analyzed, and the assignments of its key vibrational modes were determined. Furfural molecular clusters of varying sizes were constructed to investigate the effect of intermolecular hydrogen bonding forces on the Raman signals. The Raman spectra of furfural in solvents with different dielectric constants were measured. Comparison with simulation results indicates that enhanced solvent polarity induces a rearrangement of the electron cloud around the C=O bond, an increase in dipole moment, and a narrowing of the band gap. These changes thereby result in a red shift of the Raman peak position and an enhancement of scattering intensity. This work deepens the understanding, at the microscopic level, of the aggregation behavior of furfural in transformer oil and the influence of the solvent environment on its Raman characteristics. Methods All quantum chemical calculations were conducted using the Gaussian 16W program, and molecular structures were built using GaussView 6.0. The ground-state geometry of furfural was optimized using DFT with the B3LYP functional. The solvent effect caused by solvents with different dielectric constants was simulated and calculated using the polarized continuum model (PCM) of furfural. For all computations, the 6-311+G (2d, p) basis set was employed for C, H, and O atoms.
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MOLECULAR PHARMACEUTICS
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2026
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IF 4.5
Wanyu Jin,Shujun Xu,Hongyan Zhang,Yujie Li,Mengna Shi,Ninghui Ma,Xin Zhang,Lujia Zhu,Yang Xiong
The limited efficacy of programmed death-ligand-1 (PD-L1) monoclonal antibodies (aPD-L1) in triple-negative breast cancer (TNBC) is largely attributable to the immunosuppressive tumor microenvironment (TME). Notably, the abundance of cancer-associated adipocytes (CAAs) constitutes a distinctive feature of the TNBC microenvironment, contributing significantly to its immunosuppressive nature. CAAs upregulate cluster of differentiation 36 (CD36), a fatty acid translocase on tumor cells, thereby promoting excessive fatty acids (FAs) uptake and lipid droplet (LD) accumulation, which starve immune cells and reinforce immunosuppression through this metabolic adaptation. Berberine (BBR), a bioactive alkaloid derived from Rhizoma coptidis, has previously been shown to ameliorate lipid metabolism disorders through downregulation of CD36 in metabolic diseases such as hepatic steatosis. We therefore hypothesize that BBR inhibits CD36-mediated FAs uptake and reduces LD accumulation in tumor cells, representing a novel mechanism that remains unexplored in the context of TNBC. In this study, we demonstrated that BBR counteracts the tumor-promoting effects of CAAs in 4T1 cells by inhibiting CD36 upregulation and its mediated FAs uptake, thereby reducing CAA-induced LD accumulation and ultimately suppressing tumor cell proliferation. Furthermore, BBR remodeled the TME by enhancing CD8+ T cell recruitment and activity, while reducing immunosuppressive factors. In order to improve the sustained release of BBR at the tumor site and overcome its poor aqueous solubility, we created a thermosensitive hydrogel-based nanoparticle system (BBR-NPs-GEL). This injectable hydrogel demonstrated favorable thermosensitive gelation and shear-thinning behavior, making it suitable for localized administration. It exhibited a gelation temperature of 35.3 ± 0.2 °C and a sustained release profile with 52% of BBR released within 48 h. In 4T1Fluc tumor-bearing mice, BBR-NPs-GEL significantly suppressed tumor growth and remodeled the TME, as evidenced by increased infiltration of CD8+ T cells (+8.49%), activation of dendritic cells (+8.39%), and a shift toward M1-macrophages (+39.9%), accompanied by a reduction in M2-macrophages (−19.13%). Importantly, when combined with aPD-L1 therapy, the treatment elicited synergistic antitumor effects, resulting in enhanced tumor regression. This combination strategy effectively overcame metabolic immunosuppression and reversed immune resistance in TNBC.
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JOURNAL OF FLUORESCENCE
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2026
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IF 3.4
Zhang Wei,Xu Jialin,Dong Liping,Wang Yong,Wu Yang
Extensive surgical resection improves survival in cancer patients. Fluorescence-guided imaging techniques have significantly enhanced the precision of cancer resections. Triple-negative breast cancer (TNBC) lacks expression of the estrogen receptor (ER), progesterone receptor (PR) and human epidermal growth factor receptor 2 (HER2), and no other targetable molecules have been identified. In this study, we verified that the L-type amino acid transporter 1 (LAT1, also known as SLC7A5) is overexpressed in triple-negative breast cancer (TNBC) cells and we constructed a novel near-infrared fluorescent dye Cys-PEG 5 -IR target to SLC7A5. We then report the SLC7A5 receptor specificity of Cys-PEG 5 -IR as a contrast agent for TNBC imaging in vitro and in vivo. The conjugation elevated cell fluorescence on SLC7A5-overexpressing TNBC cells and produced minimal cell fluorescence when treated with SLC7A5 knockdown. Tumor uptake of Cys-PEG 5 -IR was significantly higher than the unlabeled IR in the subcutaneous MDA-MB-231 TNBC xenograft. This work highlights the prospect of using methionine (Met) transport pathway as an alternative strategy for targeting cancer cells, especially TNBC cells.
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MICROCHIMICA ACTA
·
2026
·Vol. 193
·期 2
·125
·
IF 5.4
Ye Jiaqing,Shen Hao,Wu Jiacai,Feng Bin,Yu Shaoning
We constructed a novel fluorescent aptasensor based on Zr-MOF@MB composite material for rapid and highly sensitive detection of probiotics Bacillus subtilis and Lactobacillus acidophilus in shrimp aquaculture. The sensor utilizes a zirconium-based metal–organic framework to load the signal molecule methylene blue (MB) and immobilizes specific aptamers via Zr–O–P bonds to form a gating structure. In the presence of the target bacteria, a conformational change in the aptamer triggers the release of MB, leading to a decrease in fluorescence intensity, thereby enabling quantitative determination of the bacteria. The method completes detection within 30 min, with a linear range of 10¹ to 10⁷ CFU/mL and detection limit of 7 CFU/mL for B. subtilis and 10 CFU/mL for L. acidophilus . The developed sensor is simple to operate and highly sensitive, providing a reliable tool for effective monitoring of probiotics in shrimp aquaculture and offering new insights for the development of aptamer-based sensors for microbial detection in complex matrices.
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Food Analytical Methods
·
2026
·Vol. 19
·期 2
·91
·
IF 3
Sun Weichao,Liu Huahong,Wu Yuxin,Qin Yuqi,Zhang Yu,Jin Wenying,Hai Hong,Zhang Yun,Nie Jinfang,Fu Haiyan
The geographical provenance of agricultural products is a key determinant of quality and economic value. An untargeted metabolomics-based ML pipeline was established to authenticate the origin of Yongfu Luohan Guo. LC-QTOF/MS profiling of samples from multiple origins generated comprehensive metabolite datasets, which were analyzed using supervised ML algorithms. Multivariate analysis revealed distinct metabolic signatures differentiating Yongfu and non-Yongfu Luohan Guo. The CNN algorithm outperformed other models, achieving 100% classification accuracy using 8 key metabolites These biomarkers include two flavonoids: 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one and glabrol; three terpenoids: rhodojaponin III, lapidin, and acetylcimigenol arabinoside; and three alkaloids: corynoxeine, indirubin, and hydroquinidine. Region-specific metabolite accumulation trends were observed in Yongfu Luohan Guo, correlating with fruit quality attributes. This metabolomics-ML integration strategy presents a scalable solution for geographical indication authentication of diverse agricultural products. Graphical
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CHEMICAL ENGINEERING JOURNAL
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2026
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IF 12.5
Na Gao,Xiao-Peng Li,Xinbo Wang,Li Li,Heguo Li,Fen Luo,Yue Zhao,Huan Xu,Liang Wu
The efficient and benign detoxification of chemical warfare agents (CWAs) is of critical importance for public security. Conventional decontamination methods often suffer from drawbacks such as high alkali consumption, strong corrosiveness, and secondary pollution. Bipolar membranes (BPMs), which facilitate in-situ alkali generation under an electric field, offer a promising alternative for degrading CWA simulants. However, their practical application is limited by insufficient water dissociation efficiency and poor operational stability. To address these challenges, we developed a novel bipolar membrane (BPM3–6) by integrating a functionalized polymer matrix with a catalytic interlayer composed of metal–organic framework (MOF-808). The resulting membrane achieved highly efficient water dissociation (93.3% within 1 h) and rapid degradation of CWA simulants without external alkali addition. Operating at a low transmembrane voltage of 1.23 V, BPM3–6 demonstrated a short degradation half-life of 27.7 min for the simulant dimethyl 4-nitrophenylphosphate (DMNP)—significantly faster than its natural hydrolysis rate in aqueous solution. Moreover, the membrane retained outstanding performance over 20 consecutive cycles, with only a 6.5% decrease in degradation efficiency, highlighting its exceptional catalytic and structural durability. With its high efficiency, environmental compatibility, and self-driven alkali production capability, this MOF-enhanced BPM electrochemical technology represents a robust and sustainable strategy for CWA decontamination, offering a reliable safeguard for public security.
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FOOD CHEMISTRY
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2026
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IF 10.4
Weili Ye,Lihan Deng,Jin Li,Chu Chen
Accurate detection of ammonia (NH 3 ) is a key indicator for evaluating the deterioration of high-protein foods and is of great significance for food safety. In this study, we modified Sn-ZnO using a Co-based metal–organic framework (MOF) material (ZIF-67) to prepare cauliflower-shaped Sn-ZnO/ZIF-67 (SZZ67) for NH 3 sensors at room temperature (25 °C). By regulating Co 2+ , it was found that the sensor's response to NH 3 decreased with the increase in Co 2+ content, while the desorption ability was significantly enhanced. When the mass ratio of Sn-ZnO to the added C 4 H 6 CoO 4 ∙4H 2 O was 1:1, its response was 13.46 times that of Sn-ZnO, the response/recovery time was 63.78/7.99 s, and good moisture resistance was observed. Density functional theory (DFT) confirmed that SZZ67 can adsorb more NH 3 and release more conductive electrons, thereby increasing its response value. The sensors prepared using SZZ67 could more effectively monitor NH 3 , which is applicable for monitoring the freshness of soy products.
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Materials Today Energy
·
2026
·
IF 8.1
Yifan Li,Hongshun Zheng,Tong Zhou,Hao Cui,Haigang Dong,Dongxia Yang,Ke Wang,Weijie Zhan,Boxue Wang,Yun Chen,Jize Li,Yuetong Cao,Zhikun Wang,Yumin Zhang,Jin Zhang,Qingju Liu
TiO 2 has emerged as one of the most extensively studied photocatalysts, because of its great stability and abundant availability. The hydrogen production efficiency of TiO 2 photocatalysts can be significantly enhanced derived from the precursors of titanium-based metal-organic frameworks (MOFs) loaded with single-atom. Although the hydrogen evolution activity of TiO 2 -based photocatalysts under ultraviolet light has been steadily enhanced in recent years, the activity under visible light remains a critical challenge to be addressed. Herein, we report a Zn single atom (Zn SA) loaded TiO 2 -based photocatalyst derived from Ti-BPDC (Ti-MOF). Under irradiation with visible light at 400 nm, the optimized sample exhibits a hydrogen evolution rate (HER) of 9.21 mmol g −1 h −1 with an apparent quantum efficiency (AQE) of 6.82%, with a HER approximately 3 times higher than that of pristine TiO 2 (3.14 mmol g −1 h −1 ), along with great stability. The results demonstrate that loading an appropriate amount of Zn SAs optimizes the band structure of the photocatalyst, activates the adjacent O atoms, and also suppresses the recombination of photogenerated electron-hole pairs, as well as modulates the adsorption-desorption equilibrium of H∗ species, thereby significantly enhancing photocatalytic activity. This work offers a strategy for designing TiO 2 -based photocatalysts with high visible-light activity.
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INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
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2026
·
IF 8.3
Wei Zhang,Yadong Zhang,Junfeng Wang,Jiale Wang,Shuyan Shuang,Shuiqing Zhan,Bin Li,Kai Yu,Haojie Xu
Liquid-phase plasma discharge (LPD) provides a rapid and on-demand route for hydrogen production from methanol under ambient conditions. Herein, the effects of electrode structure and input power on methanol decomposition by LPD are systematically investigated using three configurations: Ti, Ti-pNi, and Ti-pNi@TiO 2 . Structured electrodes markedly enhanced plasma-liquid interactions by reshaping the local electric field, causing more uniform and spatially extended discharges. At low to moderate powers, the Ti-pNi@TiO 2 electrode exhibits the highest energy efficiency, achieving a minimum energy consumption of 1.71 kWh/Nm 3 H 2 due to synergistic plasma excitation and photocatalytic activation. At higher powers, the Ti-pNi electrode delivers the maximum gas flow rate of 1146.40 mL/min, as the TiO 2 layer introduces resistive field screening that constrains discharge propagation. Post-discharge surface analyses reveal that the porous structures suppress carbon deposition and mitigate plasma-induced erosion, thereby improving electrode durability. These results demonstrate the decisive role of electrode structure in balancing hydrogen yield and energy efficiency in LPD-based hydrogen production.
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JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
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2026
·
IF 16.8
Bojian Yang,Xianpengcheng Si,Xi Cheng,Zhiqiang Li,Rasha A. Awni,Deng-Bing Li,Liang Li
Light soaking (LS) is widely employed to optimize CdTe-based solar cells, yet its microscopic origin remains controversial due to the entangled roles of illumination and thermal activation. Here, we establish a decoupled experimental strategy that independently disentangles light exposure and heating, revealing their fundamentally distinct and competing effects on defect dynamics in CdSeTe solar cells. Illumination alone induces a backward drift of Cu Cd − acceptors under the light-enhanced built-in field, reducing apparent hole density and suppressing open-circuit voltage. In contrast, thermal activation promotes Cu redistribution toward the front junction and eliminates V Cd 2 − deep recombination centers, partially restoring device performance. Remarkably, when illumination and heating are simultaneously applied, a synergistic process emerges, combining enhanced carrier density, suppressed deep-level traps, and the restoration of selenium-induced passivation. This cooperative defect reconfiguration simultaneously elevates open-circuit voltage and fill factor, yielding a champion efficiency of 19.5%. Our results establish a physical framework for light soaking in CdSeTe photovoltaics and highlight defect–passivation coupling as a key lever for post-fabrication performance optimization.
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Journal of Environmental Chemical Engineering
·
2026
·Vol. 14
·期 2
·121592
·
IF 7.5
Yu Chang,Yuda Chen,Dehao Liu,Weiying Li,Qing Lu,Dawei Zhang
Perfluorooctanoic acid (PFOA) and microplastics (MPs) were widespread new contaminants in aquatic environments. In co-contamination scenarios, MPs could act as environmental carriers for PFOA, significantly increasing the complexity of its aquatic transport dynamics. Meanwhile, MPs aging and their interfacial interactions might induce novel combined toxicity. However, systematic studies on the differential impacts of various aging methods on interactions between different MPs and PFOA were lacking. This study examined four common aquatic MPs (polyamide (PA), polyethylene (PE), polyethylene terephthalate (PET), Polypropylene (PP)) to investigate the effects of different aging methods (alkaline aging and peroxymonosulfate (PMS)) on the properties of MPs and their PFOA adsorption performance, and revealed the interaction mechanisms with PFOA via extended Derjaguin-Landau-Verwey-Overbeek (XDLVO) theory with density functional theory (DFT) calculations analyses. Results showed both aging methods caused surface wrinkling in all MPs, damaging characteristic functional groups through hydrolysis (alkaline aging) and oxidation (PMS aging). Notably, the N-containing functional groups on PA were the main functional groups for PFOA adsorption, their damage led to a significant decrease in the adsorption capacity of aged PA, with alkaline aging having a more prominent impact than PMS aging. Furthermore, all MPs exhibited the characteristic of "physicochemical synergistic multi-layer adsorption". Specifically, PA (-C(O)NH-) and PET (-COO-) dominated chemical adsorption (γ AB -driven) due to polar groups’ strong electrostatic potential, with equilibrium capacities of 8.78 and 1.32 mg·g⁻¹ . In contrast, non-polar PE and PP mainly underwent physical adsorption (γ LW -driven), showing low capacities (0.18 and 0.54 mg·g⁻¹) and little aging impact. The findings aimed to elucidate the differential environmental impacts of various aged MPs as PFOA carriers and provide a scientific basis for assessing the combined pollution risks of these two pollutants in aquatic environments.
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