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Search Results (2,269)

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Keywords = M06-2X functional

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18 pages, 3655 KB  
Article
Correlational Analysis of Liver Metabolites and Pharmacodynamic Indexes in Xanthoxylin-Treated Acute Liver Failure
by Fengfeng Xie, Huimin Luo, Yuchen Shen, Xiuqi Yu, Dudong Wei, Liba Xu and Hua Zhu
Molecules 2026, 31(13), 2231; https://doi.org/10.3390/molecules31132231 (registering DOI) - 24 Jun 2026
Abstract
Acute liver failure (ALF) is characterized by a rapid decline in liver function, leading to metabolic and organ failure. This study employed liver metabolomics, Nuclear Factor kappa-B (NF-κB) signaling pathway analysis, and inflammatory factor profiling to investigate the therapeutic mechanisms of xanthoxylin in [...] Read more.
Acute liver failure (ALF) is characterized by a rapid decline in liver function, leading to metabolic and organ failure. This study employed liver metabolomics, Nuclear Factor kappa-B (NF-κB) signaling pathway analysis, and inflammatory factor profiling to investigate the therapeutic mechanisms of xanthoxylin in ALF. Xanthoxylin administration led to increased antioxidant levels and reduced markers of inflammation and tissue damage. Xanthoxylin downregulated the messenger RNA (mRNA) expression of Nitric Oxide Synthase (NOS), Interleukin-1β (IL-1β), Interleukin-6 (IL-6), Tumor Necrosis Factor-α (TNF-α), NF-κB, Inhibitor of NF-κB α (IκBα), and Toll-like receptor 4 (TLR4), and inhibited the protein expression of p-p38 and p-p65 while upregulating B-cell CLL/Lymphoma 2 (Bcl-2) and B-cell Lymphoma-x (Bcl-xl). Metabolomic analysis identified 41 differentially expressed metabolites, 20 of which showed strong correlations with pharmacodynamic parameters. These 20 candidate metabolite signatures are involved in amino acid and carboxylic acid metabolic pathways, with potential links to glycolysis and the tricarboxylic acid (TCA) cycle. Together, these findings suggest that xanthoxylin exerts therapeutic effects against ALF by modulating the IκBα/NF-κB signaling pathway and related metabolic pathways, providing a scientific basis for understanding its multi-target mechanism. Full article
(This article belongs to the Section Medicinal Chemistry)
19 pages, 42828 KB  
Article
Microstructure, Hardness, Tribological and Corrosion Behavior of Twin-Wire Arc-Sprayed Coatings from Dissimilar Fe-Based Wires
by Aiym Leonidova, Bauyrzhan Rakhadilov, Aibek Shynarbek, Ainur Zhassulan, Aiym Nabioldina, Duman Askerzhanov and Sanzhar Bolatov
Crystals 2026, 16(7), 407; https://doi.org/10.3390/cryst16070407 (registering DOI) - 24 Jun 2026
Abstract
This study presents a comparative investigation of the microstructure, phase composition, microhardness, tribological behavior, and corrosion resistance of heterogeneous coatings deposited on St3 steel by twin-wire electric arc spraying (TWEAS). Three wire combinations were examined: ER309LSi + Steel 70, Sv-08G2S + Steel 70, [...] Read more.
This study presents a comparative investigation of the microstructure, phase composition, microhardness, tribological behavior, and corrosion resistance of heterogeneous coatings deposited on St3 steel by twin-wire electric arc spraying (TWEAS). Three wire combinations were examined: ER309LSi + Steel 70, Sv-08G2S + Steel 70, and 30KhGSA + ER309LSi. The coatings were characterized using X-ray diffraction (XRD), scanning electron microscopy with energy-dispersive spectroscopy (SEM/EDS), Vickers microhardness testing, ball-on-disc tribological measurements, and potentiodynamic polarization in 3.5 wt.% NaCl solution. All coatings exhibited a characteristic lamellar structure with a thickness of 340–360 μm and hardness values significantly higher than those of the steel substrate. The 30KhGSA + ER309LSi coating demonstrated the highest cross-sectional microhardness (532 ± 13 HV) and the lowest specific wear rate (0.411 × 10−4 mm3/(N·m)), which was more than five times lower than that of the substrate. The enhanced wear resistance was associated with the formation of the Cr7C3 and Cr23C6 carbide phases, as identified by XRD. The Sv-08G2S + Steel 70 coating exhibited the lowest corrosion rate among the investigated coatings due to its more homogeneous ferritic structure and reduced electrochemical contrast between lamellae. The results demonstrate that the phase composition and distribution of alloying elements play a decisive role in determining the functional properties of heterogeneous TWEAS coatings. Full article
(This article belongs to the Section Crystalline Metals and Alloys)
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21 pages, 21830 KB  
Article
Influence of Process Control Agents, Mill Type, and Elemental Substitution on the Mechanosynthesis of Selected High-Entropy Alloys
by Teresa García-Mendoza, Alfredo Martinez-Garcia, Carlos Gamaliel Garay-Reyes, Roberto Martinez-Sanchez, Jose Manuel Juárez-Barrientos, Magdaleno Caballero-Caballero, Alejandro Javier Cortés-López, Fernando Chiñas Castillo and Erick Adrian Juarez-Arellano
Alloys 2026, 5(3), 15; https://doi.org/10.3390/alloys5030015 (registering DOI) - 24 Jun 2026
Abstract
High-entropy alloys (HEAs) are a transformative class of materials with remarkable structural and functional properties. Solid-state processing techniques, such as high-energy ball milling, are being increasingly used for their production. In these processes, the use of a process control agent (PCA) seems to [...] Read more.
High-entropy alloys (HEAs) are a transformative class of materials with remarkable structural and functional properties. Solid-state processing techniques, such as high-energy ball milling, are being increasingly used for their production. In these processes, the use of a process control agent (PCA) seems to be essential to prevent excessive cold welding and agglomeration; however, the influence of different PCAs on alloy formation remains insufficiently understood. This study systematically examined the effects of the PCA type, milling configuration, and elemental substitution on HEAs mechanosynthesis. A non-equiatomic alloy, Al10Cr12Fe35Mn23Ni20 (selected for its known single-phase Face Center Cubic (FCC) behavior), was used to explore the PCA and mill-type effects. The alloy was synthesized in a planetary mill (Fritsch Pulverisette 7) and a vibratory mill (SPEX 8000M) using diverse PCAs, including liquid (methanol, ethanol, isopropyl, and n-heptane) and solid (stearic acid and sodium chloride) agents. In addition, lightweight equiatomic alloys MgAlTiNi(Co,Cr,Fe) were used to explore the influence of different PCAs and the effect of elemental substitution under similar PCA conditions as those used with the equiatomic alloy. The products were characterized using X-ray diffraction, scanning electron microscopy, thermogravimetric analysis, and differential thermal analysis techniques. The results highlighted that the PCA selection, milling configuration, and alloy chemistry influenced the phase evolution, particle size distribution, and thermal behavior. The results provide insights into the mechanosynthesis of selected high-entropy alloys produced under different PCA and milling conditions. Full article
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28 pages, 2603 KB  
Article
Fucoidan-Mediated Biogenic Gold Nanoparticles from Padina tetrastromatica: In Vitro and In Silico Evaluation of Multifunctional Biological Activities
by Ahmed S. El Newehy, Mostafa E. Elshobary, Mona M. Ismail, Abdulelah S. Alrebaish, Adam A. Sulaiman, Dara Aldisi, Mahmoud M. A. Abulmeaty and Saly F. Gheda
Pharmaceuticals 2026, 19(7), 976; https://doi.org/10.3390/ph19070976 (registering DOI) - 23 Jun 2026
Abstract
Purpose: This study sought to extract and characterize fucoidan from brown seaweed Padina tetrastromatica for the synthesis of fucoidan–gold nanoparticles (F-AuNPs) and to assess their physicochemical properties, as well as their antioxidant, anti-inflammatory, and anticancer activities, alongside potential molecular interactions with specific cancer-related [...] Read more.
Purpose: This study sought to extract and characterize fucoidan from brown seaweed Padina tetrastromatica for the synthesis of fucoidan–gold nanoparticles (F-AuNPs) and to assess their physicochemical properties, as well as their antioxidant, anti-inflammatory, and anticancer activities, alongside potential molecular interactions with specific cancer-related targets. Methods: The extracted fucoidan-rich fraction was characterized for its sulfate content. Citrate-stabilized plain gold nanoparticles (plain AuNPs) were prepared and characterized as non-fucoidan nanoparticle controls. Comprehensive physicochemical characterization, including UV–Vis spectroscopy, Fourier-transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM), X-ray diffraction (XRD), dynamic light scattering (DLS), zeta-potential analysis, and thermogravimetric analysis (TGA), was performed on the resultant fucoidan-functionalized AuNPs (F-AuNPs). Biological activities were assessed using different techniques: antioxidant potential (Ferric Reducing Antioxidant Power (FRAP) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) assays), anti-inflammatory effects (NO inhibition in macrophages), and anticancer efficacy against HepG2 cells (MTT and flow cytometry). Potential molecular targets relevant to these activities were further explored in silico using molecular docking against key cancer-related proteins, providing hypotheses for future experimental validation. Results: The fucoidan-rich fraction showed a sulfate content of 10.08%. Strong antioxidant activity was observed, especially in FRAP (11.20 ± 0.29 mg TE g−1 DW). F-AuNPs exhibited enhanced cytotoxicity against HepG2 cells (IC50 138.1 µg mL−1) compared to plain AuNPs (IC50 271.2 µg mL−1) and the fucoidan-rich fraction (IC50 390.2 µg mL−1), inducing G1 phase arrest. In addition, F-AuNPs reduced nitric oxide production in LPS-stimulated RAW 264.7 macrophages, reaching 21.42 ± 1.29% inhibition at 100 µg mL−1. As an exploratory, hypothesis-generating step, an in silico target-prioritization screen identified HPSE and MMP-2 as the highest-scoring candidate proteins, proposed solely as targets for future experimental validation. Conclusions: F-AuNPs represent a promising multifunctional nanoplatform with antioxidant, anti-inflammatory, and antiproliferative activities. The integration of in vitro biological evaluation with in silico target prediction supports the potential biomedical relevance of F-AuNPs and generates testable hypotheses regarding their molecular targets, which require experimental validation. Full article
30 pages, 3719 KB  
Article
Nano-Encapsulated Black Bean-Cultivated Cordyceps militaris Attenuates PM- and LPS-Induced Airway Inflammation
by Hyo-Min Kim and Hye-Jin Park
Nutrients 2026, 18(13), 2043; https://doi.org/10.3390/nu18132043 (registering DOI) - 23 Jun 2026
Abstract
Background/Objectives: Exposure to particulate matter (PM) containing bacterial endotoxins triggers inflammation and oxidative stress in the respiratory epithelium. In this study, we investigated chitosan nanoparticle-loaded Cordyceps militaris grown on germinated Rhynchosia nulubilis (GCN) as a potential functional food-derived ingredient against PM- and lipopolysaccharide [...] Read more.
Background/Objectives: Exposure to particulate matter (PM) containing bacterial endotoxins triggers inflammation and oxidative stress in the respiratory epithelium. In this study, we investigated chitosan nanoparticle-loaded Cordyceps militaris grown on germinated Rhynchosia nulubilis (GCN) as a potential functional food-derived ingredient against PM- and lipopolysaccharide (LPS)-induced cellular damage in human lung epithelial cells. Methods: This study employed an integrative approach combining GCN analysis with bioinformatics methods using a PM- and LPS-induced pulmonary cellular inflammation model. Gene Expression Omnibus (GEO) transcriptomic datasets and Cytoscape-based network analysis were utilized to identify key hub genes and signaling pathways associated with PM- and LPS-induced pulmonary inflammation, which were subsequently validated by RT-PCR and Western blotting. Results: Nano-encapsulation significantly improved the antioxidant capacity and storage stability of the extract compared with non-encapsulated Cordyceps militaris grown on germinated Rhynchosia nulubilis (GRC). GCN markedly attenuated PM- and LPS-induced cytotoxicity and intracellular reactive oxygen species (ROS) production in a dose-dependent manner, resulting in a therapeutic index approximately 4.5-fold higher than that of GRC under PM and LPS co-exposure. Bioinformatics analysis identified inflammation-related genes and pathways associated with PM- and LPS-induced pulmonary responses, primarily enriched in tumor necrosis factor (TNF)-related inflammatory pathways, Toll-like receptor signaling, and cytokine signaling. Consistent with these findings, GCN suppressed the expression of C-X-C motif chemokine ligand 2 (CXCL-2) and tumor necrosis factor-alpha (TNF-α) mRNA and inhibited mitogen-activated protein kinase (MAPK)-mediated activator protein-1 (AP-1) and nuclear factor-kappa B (NF-κB) signaling pathways in human type II alveolar epithelial cells (A549). Conclusions: Collectively, nano-encapsulation enhanced the stability and bioactivity of Cordyceps militaris-based extracts, suggesting that GCN may have potential as a functional food-derived candidate ingredient to protect airway epithelial cells against inflammation and oxidative stress induced by PM and LPS. As this study was conducted using an in vitro A549 epithelial cell model, further validation in physiologically relevant systems is needed to confirm its translational applicability. Full article
16 pages, 3049 KB  
Article
Structure, Stability, and Initial Transformation of Clusters (NiO2)n: A DFT Study Targeting Oxygen-Rich Intermediates in Nit-Kel-Oxygen Systems
by Joaquín Hernández-Fernández, Rafael González-Cuello and Rodrigo Ortega-Toro
Chemistry 2026, 8(7), 87; https://doi.org/10.3390/chemistry8070087 (registering DOI) - 23 Jun 2026
Abstract
The structure, relative stability, spin-state preference, and preliminary oxygen-release behavior of small nickel–oxygen clusters, (NiO2)n (n = 1–4), were investigated using density functional theory at the M06-2X/def2-TZVP level of theory. Several initial topologies and spin multiplicities were explored to [...] Read more.
The structure, relative stability, spin-state preference, and preliminary oxygen-release behavior of small nickel–oxygen clusters, (NiO2)n (n = 1–4), were investigated using density functional theory at the M06-2X/def2-TZVP level of theory. Several initial topologies and spin multiplicities were explored to distinguish between dissociated Ni···O2 solutions, bonded dioxo-like arrangements, and side-on metal–dioxygen motifs. For the monomer, the lowest-energy solution of the fully explored set corresponds to a non-bonded Ni···O2 arrangement; however, when the analysis is restricted to chemically bonded NiO2 minima, the linear high-spin O–Ni–O structure is the most stable configuration. The side-on η2-O2 motif was found as a higher-energy bonded minimum, retaining an elongated O–O bond and therefore representing an activated dioxygen-like species. ELF and LOL analyses were used as complementary localization descriptors to distinguish between the electronically separated oxo-like domains of the linear structure and the more coupled localization pattern of the side-on dioxygen adduct. Aggregation from n = 2 to n = 4 suggests a transition from compact bridged motifs to more open Ni–O frameworks. However, the size-dependent trend is discussed only within the explicitly explored conformational space. Preliminary analysis of O2 release from the tetramer indicates that oxygen evolution is not a simple dissociation event but involves substantial structural reorganization. Overall, the results support the view that small (NiO2)n clusters may behave as metastable oxygen-rich intermediates, while also highlighting the strong sensitivity of their energetic ordering to spin state, topology, and structural relaxation. Full article
(This article belongs to the Section Theoretical and Computational Chemistry)
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18 pages, 2807 KB  
Article
Fully Aqueous Electrospinning of Binary PVP/Sodium-Alginate and PVP/Riboflavin Nanofibres: Additive Effects and UV-Assisted Processing
by Julia C. Andrade, Gilmar P. Thim, Fernando Cabral, Frank Jorg Clemens and Marcio Fredel
Polymers 2026, 18(12), 1536; https://doi.org/10.3390/polym18121536 (registering DOI) - 20 Jun 2026
Viewed by 204
Abstract
Electrospinning (ES) can produce nonwoven fibrous mats with high surface area and interconnected porosity, making them attractive for biomedical and functional material applications. However, conventional ES often relies on volatile organic solvents, raising safety, environmental, and translational concerns. Fully aqueous (“green”) ES offers [...] Read more.
Electrospinning (ES) can produce nonwoven fibrous mats with high surface area and interconnected porosity, making them attractive for biomedical and functional material applications. However, conventional ES often relies on volatile organic solvents, raising safety, environmental, and translational concerns. Fully aqueous (“green”) ES offers an appealing alternative, although many water-soluble polymers remain difficult to spin and may show limited stability under hydrated conditions. In this study, two fully aqueous binary systems, poly(vinylpyrrolidone)–sodium alginate (PVP–SA) and poly(vinylpyrrolidone)–riboflavin (PVP–RF), were investigated to decouple the roles of sodium alginate (SA) and riboflavin (RF) on solution behaviour, fibre formation, morphology, dry-state mechanical properties, and surface chemistry. Aqueous PVP solutions (20% w/v; molecular weight 1.3 MDa) were blended with SA (1–5 wt% relative to PVP) or RF (1–10 wt% relative to PVP). Electrical conductivity and rheological properties were evaluated prior to ES under controlled conditions, with simultaneous ultraviolet (UV) exposure at 344 nm during fibre collection. RF did not significantly alter conductivity (~0.74–0.75 µS·cm−1), whereas SA increased conductivity up to 2.75 ± 0.03 µS·cm−1 at 5 wt%. All formulations exhibited shear-thinning behaviour, while 10 wt% RF increased the zero-shear viscosity relative to neat PVP. Morphological analysis showed that low SA contents produced uniform fibres, whereas higher SA levels (4–5 wt%) led to bead defects and reduced fibre diameter (down to 85 ± 25 nm). Dry-state mechanical performance decreased with increasing SA content, while 10 wt% RF improved tensile strength and toughness, reaching an ultimate tensile strength of 5.21 ± 0.15 MPa and toughness of 40.51 ± 1.53 MJ·m−3. Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) indicated subtle UV-driven redistribution of surface chemical states, consistent with mild photo-oxidative microstructural modification rather than extensive covalent network formation. Because the UV irradiance was not directly measured and wet-state stability was not assessed, the UV-related findings are interpreted as preliminary chemical evidence rather than confirmation of stabilized fibre mats. Overall, this work establishes a solvent-free aqueous ES platform in which ionic and photoactive additives can be used to tailor fibre morphology, dry-state mechanical behaviour, and surface characteristics without toxic reagents. Full article
(This article belongs to the Special Issue Advances in Electrospun Polymeric Nanofibers)
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35 pages, 4254 KB  
Review
Recent Advancements in Electrolytic Zn–MnO2 Batteries: Mechanistic Insights into Mn2+/MnO2 Deposition/Dissolution and Applications to Scalable Energy Storage
by Masaharu Nakayama, Wataru Yoshida and Yasuhiro Shioji
Batteries 2026, 12(6), 223; https://doi.org/10.3390/batteries12060223 (registering DOI) - 19 Jun 2026
Viewed by 146
Abstract
Aqueous zinc–manganese dioxide (Zn–MnO2) batteries are undergoing a paradigm shift from traditional ion-insertion mechanisms to a reversible deposition/dissolution process. By leveraging a two-electron transfer (Mn2+/MnO2), this electrolytic system achieves a high theoretical capacity of 616 mAh g [...] Read more.
Aqueous zinc–manganese dioxide (Zn–MnO2) batteries are undergoing a paradigm shift from traditional ion-insertion mechanisms to a reversible deposition/dissolution process. By leveraging a two-electron transfer (Mn2+/MnO2), this electrolytic system achieves a high theoretical capacity of 616 mAh g−1 and a theoretical operating voltage of 1.99 V. However, the accumulation of dead Mn, electrically isolated inactive phases, and dynamic interfacial pH fluctuations remain critical barriers to cycle life and practical energy density. This review systematizes a trinitarian strategy to overcome these bottlenecks, focusing on interfacial engineering, redox mediator-assisted recovery, and advanced electrode architectures. We evaluate how anion engineering and pH-buffering stabilize reaction pathways, and how diverse mediators (e.g., halogens, metal ions, and organic molecules) chemically rescue inactive manganese. Furthermore, we examine the integration of 3D carbon networks and low-cost hybrid electrodes to sustain high-areal-capacity deposition. To elucidate these complex mechanisms, we highlight multiscale analytical approaches combining synchrotron X-ray techniques and density functional theory (DFT). Finally, we outline a roadmap for applications ranging from grid-scale flow batteries to flexible wearable electronics. This work provides a comprehensive perspective on realizing sustainable, safe, and high-performance zinc-based energy storage. Full article
(This article belongs to the Special Issue Progress in Aqueous Zinc-Based Batteries)
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17 pages, 5984 KB  
Article
Removal of Congo Red Dye from Aqueous Solution via Natural Seeds Integrated with Zinc Oxide-Doped Manganese Ferrite
by Elham A. Alzahrani, Ghaida H. Munshi, Abeer Mohammed AL-Balawi, Salwa D. Al-Malwi, Naha Meslet Alsebaii, Khloud Saeed Al-Thubaiti, Sumbul Hafeez and Seungdae Oh
Nanomaterials 2026, 16(12), 775; https://doi.org/10.3390/nano16120775 (registering DOI) - 19 Jun 2026
Viewed by 220
Abstract
This study reports the preparation of a nanocomposite using a black cumin surface as a carbon framework on which zinc oxide-doped manganese ferrite nanoparticles were deposited and grown. A simple precipitation method was used to prepare the nanocomposite. The resulting composite was characterized [...] Read more.
This study reports the preparation of a nanocomposite using a black cumin surface as a carbon framework on which zinc oxide-doped manganese ferrite nanoparticles were deposited and grown. A simple precipitation method was used to prepare the nanocomposite. The resulting composite was characterized using various characterization analyses such as FTIR, XRD, EDX, SEM, TEM, and TGA. The composite surface was highly conformed with functional groups, and the nanocomposite was formed due to electrostatic and non-electrostatic interactions between the carbon framework and the nanoparticles. X-ray analysis revealed a crystalline structure with crystal sizes up to 45 nm. Microscopic images revealed the surface morphology, confirming the irregular distribution of particles within the composite. The resulting composite material was used for adsorption application. The composite material was tested for the removal of Congo red dye from water. It was found that under optimal conditions, a dose of 2 g per liter of absorbent removed nearly 100% of dye from a 10 mL volume of 10 mg per liter Congo red solution within 90 min and 7 pH. A monolayer adsorption was confirmed by the isotherm analysis. The monolayer adsorption capacity for the present study was ~13.0 mg per gram. The adsorption kinetics suggested the fitting of pseudo-second order. Based on the findings, it was concluded that the chemical mechanism was responsible for the present adsorption process. The regeneration study demonstrates the stability of current adsorbent up to two cycles only. This nanocomposite is the first of its kind which promotes the creation of nanocomposites in the future by using natural materials and reduces the dependency on activated carbon. Full article
(This article belongs to the Section Environmental Nanoscience and Nanotechnology)
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18 pages, 2821 KB  
Article
Mechanistic Insights into Polypropylene Microplastics Pyrolysis Toward Fuel-Range Hydrocarbons: A DFT Multi-Functional Study
by Joaquín Alejandro Hernández Fernández, Juan Carrascal and Jose Alfonso Prieto Palomo
Microplastics 2026, 5(2), 127; https://doi.org/10.3390/microplastics5020127 - 18 Jun 2026
Viewed by 110
Abstract
The pyrolysis of polypropylene (PP) microplastics offers a potential route to convert plastic waste into fuel-range hydrocarbon mixtures and chemical feedstocks. However, the elementary radical pathways underlying the formation of medium-chain hydrocarbon fragments remain insufficiently resolved. In this study, a representative isotactic PP [...] Read more.
The pyrolysis of polypropylene (PP) microplastics offers a potential route to convert plastic waste into fuel-range hydrocarbon mixtures and chemical feedstocks. However, the elementary radical pathways underlying the formation of medium-chain hydrocarbon fragments remain insufficiently resolved. In this study, a representative isotactic PP oligomer model (C45H92) was evaluated using a comparative density functional theory (DFT) framework. The main mechanistic analysis was based on M06-2X, ωB97X-D, and M11 calculations combined with the def2-TZVP basis set, whereas LANL2DZ was retained only as a lower-cost comparative level during reaction-pathway exploration. Thermochemical profiles were evaluated over a temperature range of 298–923 K. Three selected pathways involving mid-chain homolytic cleavage, intramolecular hydrogen transfer (backbiting), radical rearrangement, and β-scission were examined. Within the selected reaction set, Route 1 exhibited a comparatively more favorable thermochemical profile than Routes 2 and 3 and provided a mechanistically plausible sequence toward medium-chain hydrocarbon fragments. The −TΔS contribution strongly influenced the calculated Gibbs free-energy profiles because fragmentation increases the number of molecular species under the ideal-gas thermochemical approximation. Accordingly, the ΔG values were interpreted comparatively and were not treated as direct evidence of spontaneous fragmentation under condensed-phase pyrolysis conditions or as quantitative predictions of experimental product selectivity. Differences among the evaluated functionals further indicate that the relative description of radical intermediates and transition-state regions is method-dependent. These results provide a molecular-level framework for future studies integrating quantum-chemical calculations, microkinetic modeling, and experimental product characterization. Full article
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13 pages, 4847 KB  
Communication
BDD/PPy Composites with Low Interfacial Resistance for Energy Storage and Theoretical Feasibility for Pollutant Sensing
by Shuhan Wang, Yifan Ren, Qinghai Yu, Jiarui Yang, Jiali Lin, Lingpei Shi and Yuanyuan Li
Nanomaterials 2026, 16(12), 755; https://doi.org/10.3390/nano16120755 - 16 Jun 2026
Viewed by 230
Abstract
Self-powered integrated electrochemical systems require electrode materials that can simultaneously provide energy storage and sensing functions. Boron-doped diamond (BDD) electrodes have good chemical stability and a wide potential window, but their small specific surface area and slow interfacial charge transfer limit their use [...] Read more.
Self-powered integrated electrochemical systems require electrode materials that can simultaneously provide energy storage and sensing functions. Boron-doped diamond (BDD) electrodes have good chemical stability and a wide potential window, but their small specific surface area and slow interfacial charge transfer limit their use in such bifunctional applications. In this work, we prepared a three-dimensional porous BDD scaffold on titanium foam by hot-filament chemical vapor deposition, and then grew polypyrrole (PPy) layers on the scaffold by in situ oxidative polymerization. The polymerization time was varied from 8 to 20 h. The BDD/PPy composite obtained after 12 h showed an areal capacitance of 398.6 ± 15.2 mF/cm2 at 1 mA/cm2, which is about 5.8 times that of the porous BDD alone (67.9 mF/cm2). Its charge transfer resistance (Rct) was as low as 1.3 ± 0.1 Ω, among the lowest reported for BDD-based electrodes. The porous BDD framework provides ion diffusion pathways, while the PPy layer introduces pseudocapacitance. X-ray photoelectron spectroscopy reveals that the PPy layer contains pyrrolic –NH– groups, which are known to chelate various water pollutants (e.g., heavy metal ions and organic molecules). Based on these surface properties and the low Rct, we suggest that this composite may have theoretical potential for preconcentrating and detecting multiple pollutants. This work demonstrates a way to improve the capacitance of BDD-based electrodes and may serve as a starting point for future exploration in integrated energy-sensing devices after experimental validation. Full article
(This article belongs to the Special Issue Preparation, Properties and Applications of Nanostructured Thin Films)
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29 pages, 3205 KB  
Article
Percolation-Regime Modulation of Charge Transport and Humidity-Driven Conductivity in 3 wt.% Graphene Oxide/Carboxymethyl Cellulose Membranes
by Tilek Kuanyshbekov, Adilet Dautov, San Orazova, Ahmed Abdala, Zhandos Tolepov, Amantur Umarov, Roza Aubakirova, Batima Tantibaeva, Zhazira Mukazhanova, Yerkezhan Abikak and Bakhyt Shaikhova
Nanomaterials 2026, 16(12), 750; https://doi.org/10.3390/nano16120750 - 15 Jun 2026
Viewed by 198
Abstract
This study investigates graphene oxide/carboxymethyl cellulose composite membranes containing 3 wt.% graphene oxide. The influence of the carboxymethyl cellulose content on the structural organization, mechanical properties, electrical resistivity, and humidity-dependent conductivity was systematically analyzed using Fourier transform infrared spectroscopy, scanning electron microscopy, X-ray [...] Read more.
This study investigates graphene oxide/carboxymethyl cellulose composite membranes containing 3 wt.% graphene oxide. The influence of the carboxymethyl cellulose content on the structural organization, mechanical properties, electrical resistivity, and humidity-dependent conductivity was systematically analyzed using Fourier transform infrared spectroscopy, scanning electron microscopy, X-ray diffraction, tensile testing, and electrical measurements. Fourier transform infrared spectroscopy indicated intermolecular interactions between graphene oxide and carboxymethyl cellulose functional groups. X-ray diffraction analysis showed gradual inter-layer expansion from 0.71 to 0.87 nm together with crystallite size reduction after polymer incorporation. Scanning electron microscopy observations demonstrated the increasing structural uniformity and polymer encapsulation of graphene oxide sheets with the increasing carboxymethyl cellulose content. Mechanical testing revealed improvement in the tensile strength from 6.6 to 17.8 MPa with the increasing carboxymethyl cellulose concentration. Simultaneously, the dry-state electrical resistivity increased from 5.8 × 106 to 2.32 × 107 Ω·m due to increasing dielectric separation between graphene oxide domains. Humidity-sensing experiments demonstrated reversible resistance changes in the 20–90% relative humidity range, associated with proton-assisted conduction through adsorbed water layers. The obtained results demonstrate that polymer incorporation strongly influences both the structural organization and electrophysical behavior of graphene oxide/carboxymethyl cellulose composite membranes. Full article
(This article belongs to the Section 2D and Carbon Nanomaterials)
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15 pages, 967 KB  
Review
Trm7/FTSJ1-Mediated tRNA Anticodon-Loop 2′-O-Methylation: From Structural Mechanisms to Translational Dysfunction and Disease
by Huan Sheng and Jun Yao
Genes 2026, 17(6), 697; https://doi.org/10.3390/genes17060697 - 15 Jun 2026
Viewed by 257
Abstract
Transfer RNAs (tRNAs) are chemically matured decoding molecules that are central to protein synthesis. Their post-transcriptional modifications, especially those in the anticodon stem-loop (ASL), shape local RNA structure, codon recognition and translational fidelity at the tRNA-mRNA decoding interface. 2′-O-methylation (Nm) is a conserved [...] Read more.
Transfer RNAs (tRNAs) are chemically matured decoding molecules that are central to protein synthesis. Their post-transcriptional modifications, especially those in the anticodon stem-loop (ASL), shape local RNA structure, codon recognition and translational fidelity at the tRNA-mRNA decoding interface. 2′-O-methylation (Nm) is a conserved ribose modification installed at selected ASL positions, particularly positions 32 and 34, by the modular Trm7/FTSJ1 methyltransferase system. Rather than directly changing base-pairing identity, these marks help prepare the decoder for efficient translation and function within an interconnected 32–34–37 modification network, best illustrated by tRNAPhe. Loss of Trm7/FTSJ1-mediated Nm may impair selected codon–tRNA decoding pairs; in yeast, Trm7 deficiency is additionally associated with GAAC activation and phenotypes consistent with reduced functional tRNAPhe availability. In humans, mutations in FTSJ1 are associated with nonsyndromic X-linked intellectual disability (NSXLID), suggesting that disruption of tRNA chemical maturation can affect neuronal translation programs. In this review, we integrate anticodon-loop modifications at positions 32, 34, and 37 into a decoder-centered framework and compare the conserved enzymatic logic of yeast Trm7 and human FTSJ1 with their divergent substrate repertoires. By synthesizing structural, biochemical, genetic, and translational evidence, we distinguish established mechanisms from working models and unresolved questions concerning tRNA modification hierarchies and neuronal vulnerability. Full article
(This article belongs to the Special Issue RNA Biology and Diseases)
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26 pages, 3825 KB  
Article
Biogenic Silica as a Direct Sol–Gel Precursor for High-Efficiency MSU-X Mesostructure Assembly: Closing the Loop from Rice Husk Waste to Functional Wormhole Frameworks
by Ngo Ha-Son, Le Van-Duong, Cong Ngoc-Thang and Nguyen Thi-Linh
Nanomaterials 2026, 16(12), 748; https://doi.org/10.3390/nano16120748 - 15 Jun 2026
Viewed by 204
Abstract
Direct utilization of biomass-derived silica in neutral surfactant-templated mesoporous synthesis remains underexplored with respect to mesostructure control and functional integration. High-purity silica extracted from acid-treated rice husk ash (~98.4 wt% SiO2) was employed as the sole precursor in a fluoride-assisted sol–gel [...] Read more.
Direct utilization of biomass-derived silica in neutral surfactant-templated mesoporous synthesis remains underexplored with respect to mesostructure control and functional integration. High-purity silica extracted from acid-treated rice husk ash (~98.4 wt% SiO2) was employed as the sole precursor in a fluoride-assisted sol–gel route to synthesize MSU-X frameworks without chemical modification. Systematic parametric variation—pH, Si/surfactant ratio, hydrothermal temperature, and aging duration—establishes quantitative structure–processing correlations. Under optimized conditions (pH 2, Si/Tergitol = 8, 60 °C, 96 h), the resulting material exhibits a wormhole-like mesoarchitecture with a BET surface area of 816 m2 g−1, mean pore diameter of ~3.6 nm, and three-dimensionally interconnected channels, confirmed by SAXS, TEM, and N2 sorption. EDXRF analysis confirms effective impurity removal and high silica incorporation efficiency (~95–96%); thermal stability persists to 700 °C, with incipient crystallization near 800 °C. As a functional demonstration, MSU-X served as an anti-agglomeration scaffold for ZIF-8 crystallization during DDT adsorption. Despite attenuated kinetics relative to pristine ZIF-8—where severe agglomeration occludes active imidazole nodes—the Z8/MSU-X composite achieved near-quantitative DDT removal (74.10 mg g−1). This performance stems from the mesoporous matrix driving size-confined, highly dispersed ZIF-8 growth, thereby maximizing active-site exposure. Operating within a reagent-limited regime rather than a capacity-saturated boundary, this efficient depletion confirms that the scaffold successfully suppresses site loss. Ultimately, these findings validate biogenic silica as a directly integrable precursor for tailored mesostructure assembly, positioning agricultural waste as a high-performance feedstock for hierarchical adsorption architectures. Full article
(This article belongs to the Section Synthesis, Interfaces and Nanostructures)
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20 pages, 11497 KB  
Article
Designing and Evaluating an mHealth Application for Rural Elderly Care Using a Structured Development Framework and Technology Acceptance Evaluation: Evidence from Thailand
by Varit Kankaew, Amnaj Sookjam, Aekarin Panpuk, Pratueng Vongtong, Wannaporn Suthon, Yuwadee Chomdang, Sangtong Boonying and Anek Putthidech
Informatics 2026, 13(6), 87; https://doi.org/10.3390/informatics13060087 - 15 Jun 2026
Viewed by 276
Abstract
Mobile health (mHealth) systems in rural communities require rigorous software engineering methodology and empirical validation of end-user acceptance. A gap exists in applying structured System Development Life Cycle (SDLC) frameworks to community-facing mHealth platforms with embedded technology acceptance evaluation. This study presents the [...] Read more.
Mobile health (mHealth) systems in rural communities require rigorous software engineering methodology and empirical validation of end-user acceptance. A gap exists in applying structured System Development Life Cycle (SDLC) frameworks to community-facing mHealth platforms with embedded technology acceptance evaluation. This study presents the design, architecture, and iterative development of the “Smart Daily Life Care” cross-platform mobile application using a six-phase SDLC framework, targeting rural elderly communities in Thailand. The system architecture employed a microservices design with age-friendly UI engineering, conforming to WCAG 2.1 AA. Technology acceptance was evaluated post-deployment using the Technology Acceptance Model (TAM) with 200 participants (elderly users, caregivers, and health personnel). System efficiency was rated at x¯ = 4.58 and user satisfaction at x¯ = 4.64. TAM regression identified perceived usefulness as the dominant predictor of behavioral intention (β = 0.412), followed by perceived ease of use (β = 0.318) and social influence (β = 0.268), with R2 = 0.682. Integrating TAM evaluation within SDLC phases enables iterative remediation of acceptance barriers before deployment. Village Health Volunteer networks function as indispensable sociotechnical enablers of adoption. The SDLC–TAM integration provides a structured methodological approach suitable for replication in age-sensitive health information systems in low-resource settings. Full article
(This article belongs to the Section Health Informatics)
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