Search Results (10,974)

In this study, blue fluorescence carbon dots of high quantum yield (42.96%) were successfully synthesized via a one-step hydrothermal method using Pueraria residues as the precursor and urea as the nitrogen source. The preparation process was simple, was environmentally friendly, and did not use toxic chemicals, with the resulting nitrogen-doped Pueraria carbon dots (N-PCDs) exhibiting excellent dispersibility, regular morphology and stable fluorescence performance. Moreover, fluorescence quenching could be induced through electron transfer between N-PCDs and hexavalent chromium (Cr(VI)) in water, which enabled the application of N-PCDs as a fluorescent probe for sensing Cr(VI) in water, with a limit of detection (LOD) and limit of quantitation (LOQ) of 0.078 μM and 0.26 μM, respectively. The effectiveness of the proposed fluorescent probe was also validated in various water matrices, achieving stable recovery rates ranging from 98.7% to 101.5%. Furthermore, experimental investigations and theoretical calculations through density functional theory (DFT) confirmed that the underlying reaction mechanism was photoinduced electron transfer (PET). Above all, this study not only demonstrated the potential of N-PCDs as sensitive probes to sense toxic elements in the environment, but also promotes the green and scalable production of high-value carbon-based products from waste biomass. Full article

(Y_xGd_3−x)(Al_yGa_5−y)O₁₂:Ce and (Lu_xGd_3−x)(Al_yGa_5−y)O₁₂:Ce ceramics were synthesized for the first time by direct exposure of a powerful electron flux to a mixture of the corresponding oxide components. Five-component ceramics were obtained from oxide powders of Y₂O₃, Lu₂O₃, Gd₂O₃, Al₂O₃, Ga₂O₃, and Ce₂O₃ in less than 1 s, without the use of any additional reagents or process stimulants. The average productivity of the synthesis process was approximately 5 g/s. The reaction yield, defined as the mass ratio of the synthesized ceramic to the initial mixture, ranged from 94% to 99%. The synthesized ceramics exhibit photoluminescence when excited by radiation in the 340–450 nm spectral range. The position of the luminescence bands depends on the specific composition, with the emission maxima located within the 525–560 nm range. It is suggested that under high radiation power density, the element exchange rate between the particles of the initial materials is governed by the formation of an ion–electron plasma. Full article

Room-temperature sodium–sulfur (RT Na-S) batteries hold great potential in the field of large-scale energy storage due to their high theoretical energy density and low cost of raw materials. However, the inherent low conductivity, notorious shuttling, and sluggish kinetics of cathode materials cause the loss of active substances and capacity delay, hindering the practical application of RT Na-S batteries. Owing to their low cost, variable oxidation states, and unsaturated d orbitals, transition metal (TM)-based catalysts have been extensively studied in circumventing the above shortcomings. Herein, the review first elaborates on the reaction mechanisms and current challenges of RT Na-S batteries. Subsequently, the role and function mechanism of TM-based catalysts (including single/dual atoms, nanoparticles, compounds, and heterostructures) in RT Na-S batteries are described. Specifically, based on the theories of electronic transfer and atomic orbital hybridization, the interaction mechanism between TM-based catalysts and polysulfides, as well as the catalytic performance, are systematically discussed and summarized. Finally, a discussion on the challenges and future research perspectives associated with TM-based catalysts for RT Na-S batteries is provided. Full article

This study investigates the effects of welding parameters and the addition of a buffer layer on the morphology, microstructure, mechanical properties, and corrosion resistance of the overlay layer during overlay welding. This paper uses Q235 steel as the base material, ER309L as the buffer layer, and ER347 as the overlay layer to conduct process experiments on overlay welding component, aiming to obtain optimal process parameters. The effects of welding line energy and weld bead overlap rate on the morphology, dimensions, and dilution rate of the overlay layer were analyzed. Furthermore, the influence of the presence or absence of the buffer layer on the microstructure, mechanical properties, and corrosion resistance of the overlay layer was investigated. The microstructure and morphology of the overlay layer were characterized by optical microscopy (OM), scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS). Mechanical and electrochemical tests were also performed to evaluate the mechanical and corrosion resistance properties of ER347 stainless steel weld overlays. The results showed that the optimal process parameters were successfully obtained, which ensured sound weld bead formation while minimizing dilution. The addition of the buffer layer (ER309L) improved the bonding quality of the overlay welding component interface, reduced element dilution in the overlay layer, significantly improved hardness distribution, and reduced sudden changes in hardness in the fusion zone, thereby optimizing the mechanical properties of the ER347 stainless steel overlay layer. After adding the buffer layer, the corrosion current density decreased from 6.23 × 10⁻⁵ A·cm⁻² to 2.21 × 10⁻⁵ A·cm⁻², and the corrosion potential increased from −1.049 V to −0.973 V, effectively reducing the corrosion risk of the overlay component. This study innovatively introduced a buffer layer in the process of overlay welding austenitic stainless steel on low-carbon steel and investigated the impact of the overlay welding process on the overlay layer, thereby contributing to a comprehensive understanding of the overlay welding process from multiple perspectives. Full article

Background/Objective: The present study reports the design, synthesis, and biological evaluation of novel imidazo-triazole derivatives as potential antidiabetic agents. Methods: The novel series was synthesized by treating amino-triazole bearing carboxylic acid with substituted 2-bromo acetophenone and was biologically compared with acarbose under in vitro analysis. Results: Structure–activity relationship (SAR) analysis revealed that among these compounds, remarkable activity was shown by compound 5 (having three hydroxyl substituents) with IC₅₀ value of 6.80 ± 0.10 and 7.10 ± 0.20 µM for α-amylase and α-glucosidase in comparison to reference drug acarbose. To support experimental findings, computational investigations including molecular docking, pharmacophore modeling, molecular dynamics simulations, density functional theory (DFT), and absorption distribution metabolism excretion and toxicity (ADMET) profiling were employed. These studies confirmed the stability of ligand–protein interactions and provided insights into electronic and reactivity features governing enzyme inhibition. Conclusions: Collectively, the integration of in vitro and in silico approaches underscores the potential of novel imidazo-triazole scaffolds as promising leads for the development of safer and more effective therapeutics against diabetes mellitus. Full article

Time- and space-resolved radiation emitted by the plasma produced by a 0.8 ns duration at full width half maximum, ~600 MW maximum power microwave (~9.6 GHz) pulse traversing a hydrogen-, helium-, or air-filled circular waveguide, is studied. Gas ionization by microwaves is an old subject but the regime investigated in the present experimental research, of very high-power microwaves and very short pulses using modern diagnostic tools, is new and follows a series of new studies performed so far only in our laboratory, revealing non-linear phenomena never observed before. In the present research, plasma radiation is observed along a slit made in a circular waveguide wall by either an intensified fast frame camera or a streak camera. Using calibrated input and output couplers, the transmission and reflection coefficients of the high-power microwaves were determined over a broad range of gas pressures, 0.1 kPa < P < 90 kPa. It was found that the intensity of the plasma light emission increases significantly after the high-power microwave pulse has left the waveguide. Depending on pressure, the radiation is either uniform along the slit, while the front of the emitted light follows the microwave pulse at a velocity close to its group velocity, or it remains in the vicinity of the input window, indicating that the plasma density is above critical density. It was also found that the radial distribution of radiation depends on pressure. At pressures <10 kPa, when the electron oscillatory energy reaches 20 keV close to the waveguide axis, light emission forms faster near the waveguide walls, where the ionization rate is maximal. Otherwise, when pressure is >80 kPa, light emission is most intense on the axis where the electron oscillatory energy is ~100 eV and the ionization rate is maximal. We also studied the UV radiation from the plasma, the duration of which was found to be longer than the duration of visible light emission. This indicates the existence of energetic electrons for tens of ns after the high-power microwave pulse has left the observation region. Considering that the emitted light intensity depends on the plasma density and temperature, the observed data may be used for a comparison with the results of collisional radiative models if the electron time and spatial energy distribution is known. Full article

The Long Interspersed Element-1 (L1) retrotransposon is an ancient genetic parasite that comprises a significant part of the human genome. ORF2p is a multifunctional enzyme with endonuclease (EN) and reverse transcriptase (RT) activities that mediate target-primed reverse transcription of RNA into DNA. Structural studies of LINE-1 ORF2p consistently show a single Mg²⁺ cation in the reverse transcriptase active site, conflicting with the common DNA polymerase mechanism which involves two divalent cations. We explored a reaction pathway of the DNA elongation based on the recent high-resolution ternary complex structure of the ORF2p. The combined quantum and molecular mechanics approach at the QM (PBE0-D3/6-31G**)/MM (CHARMM) level is employed for biased umbrella sampling molecular dynamics simulations followed by umbrella integration utilized to obtain the free energy profile. The nucleotidyl transfer reaction proceeds in a single step with a free energy barrier of 15.1 ± 0.8 kcal/mol, and 7.8 ± 1.2 kcal/mol product stabilization relative to reagents. Concerted nucleophilic attack by DNA O3′ and proton transfer to Asp703 occur without a second catalytic metal ion. Estimated rate constant ∼60 s⁻¹ aligns with RT kinetics, while analysis of the Laplacian of the electron density along the cleaving P-O bond identifies a dissociative mechanism. Full article

Non-mechanical beam steering is required for holographic displays, free-space optical communication, and chip-scale LiDAR. Optical phased arrays (OPAs), which allow for inertia-free, high-speed beam control via electronic phase control, are an important research topic. The present study investigates the primary material platform for on-chip OPAs: Liquid crystal OPAs (LC-OPAs) employ electrically tunable refractive indices for low-voltage operation; lithium niobate OPAs (LN-OPAs) utilize high electro-optic coefficients for high-speed, low-power consumption, and large-bandwidth operation; and silicon-based OPAs (Si-OPAs) apply mature photonic integration to achieve high integration density and GHz-range steering. The paper thoroughly examines OPA basics, recent material-specific advancements, performance benchmarks, outstanding issues, and future prospects. Full article

Total Electron Content (TEC) is a fundamental parameter characterizing the electron density distribution in the ionosphere. Traditional global TEC modeling approaches predominantly rely on mathematical methods (such as spherical harmonic function fitting), often resulting in models suffering from excessive smoothing and low accuracy. While the 1° high-resolution global TEC model released by MIT offers improved temporal-spatial resolution, it exhibits regions of data gaps. Existing ionospheric image completion methods frequently employ Generative Adversarial Networks (GANs), which suffer from drawbacks such as complex model structures and lengthy training times. We propose a novel high-resolution global ionospheric TEC modeling method based on a Dual-Branch Convolutional Neural Network (DB-CNN) designed for the completion and restoration of incomplete 1°-resolution ionospheric TEC images. The novel model utilizes a dual-branch input structure: the background field, generated using the International Reference Ionosphere (IRI) model TEC maps, and the observation field, consisting of global incomplete TEC maps coupled with their corresponding mask maps. An asymmetric dual-branch parallel encoder, feature fusion, and residual decoder framework enables precise reconstruction of missing regions, ultimately generating a complete global ionospheric TEC map. Experimental results demonstrate that the model achieves Root Mean Square Errors (RMSE) of 0.30 TECU and 1.65 TECU in the observed and unobserved regions, respectively, in simulated data experiments. For measured experiments, the RMSE values are 1.39 TECU and 1.93 TECU in the observed and unobserved regions. Validation results utilizing Jason-3 altimeter-measured VTEC demonstrate that the model achieves stable reconstruction performance across all four seasons and various time periods. In key-day comparisons, its STD and RMSE consistently outperform those of the CODE global ionospheric model (GIM). Furthermore, a long-term evaluation from 2021 to 2024 reveals that, compared to the CODE model, the DB-CNN achieves average reductions of 38.2% in STD and 23.5% in RMSE. This study provides a novel dual-branch input convolutional neural network-based method for constructing 1°-resolution global ionospheric products, offering significant application value for enhancing GNSS positioning accuracy and space weather monitoring capabilities. Full article

Machine learning models and web-based tools have been developed for predicting key properties of imidazolium-based ionic liquids. Two high-quality datasets containing experimental density and viscosity values at 298 K were curated from the ILThermo database: one containing 434 systems for density and another with 293 systems for viscosity. Molecular structures were optimized using the GOAT procedure at the GFN-FF level to ensure chemically realistic geometries, and a diverse set of molecular descriptors, including electronic, topological, geometric, and thermodynamic properties, was calculated. Three support vector regression models were built: two for density (IonIL-IM-D1 and IonIL-IM-D2) and one for viscosity (IonIL-IM-V). IonIL-IM-D1 uses three simple descriptors, IonIL-IM-D2 improves accuracy with seven, and IonIL-IM-V employs nine descriptors, including DFT-based features. These models, designed to predict the mentioned properties at room temperature (298 K), are implemented as interactive applications on the atomistica.online platform, enabling property prediction without coding or retraining. The platform also includes a structure generator and searchable databases of optimized structures and descriptors. All tools and datasets are freely available for academic use via the official web site of the atomistica.online platform, supporting open science and data-driven research in molecular design. Full article

The co-electrolysis of nitrate and CO₂ can contribute to urea production with low carbon-oxide emission rate and at the same time reduce NO₃⁻ to extremely low permissible concentrations. It was found that Ag and Fe particles, as thin catalytic layers, can potentially be used for the joint reduction of NO₃⁻ and CO₂ under benign ambient conditions. The linear voltammetry, chronoamperometry, electrochemical impedance spectroscopy, and electron scanning microscopy were used. The Fe/C electrocatalyst exhibits superior current density stability at −1.2 V vs. Ag/AgCl, whereas Ag/C electrocatalyst shows noticeable degradation over time. This reaction is necessary both for the removal of nitrates from wastewater and for the capture of carbon dioxide, which makes it one of the important applications of sustainable chemistry. Full article

Internal erosion is a significant issue caused by water flow within soils, resulting in structural collapse of hydraulic structures, particularly in coarse soils located near rivers. These soils typically exhibit granulometric instability due to low clay content, resulting in poor hydraulic and mechanical properties. To mitigate this problem, cement treatment is applied as an alternative to soil removal, reducing transportation and storage costs. The hole erosion test (HET) and Crumbs tests, shearing behaviour through consolidated undrained (CU) triaxial, and microstructure analyses regarding scanning electron microscopy (SEM), mercury intrusion porosimeter (MIP) and thermogravimetric analysis (TGA) were conducted for untreated and treated coarse soil specimens with varying cement contents (1%, 2%, and 3%) and curing durations (1, 7, and 28 days). The findings indicate a reduction in the loss of eroded particles and overall stability of treated soils, along with an improvement in mechanical properties. SEM observations reveal the development of hydration gel after treatment, which enhances cohesion within the soil matrix, corroborated by TGA analyses. MIP reveals the formation of a new class of pores, accompanied by a reduction in dry density. This study demonstrates that low cement addition can transform locally unsuitable soils into durable construction materials, reducing environmental impact and supporting sustainable development. Full article

This study demonstrates a novel route to synthesize gold-decorated exfoliated graphite (EG) through graphite intercalation compounds (GICs) with tetrachloroauric acid (HAuCl₄). We aimed to develop a scalable method for producing EG/Au composites with controlled nanoparticle morphology by investigating the effects of precursor chemistry and thermal expansion conditions. II-stage GIC–HAuCl₄ (average gross-composition: C₂₃HAuCl₄; intercalate layer thickness d_i = 6.85 Å) was prepared via an exchange reaction of HAuCl₄ with graphite nitrate. Interaction of this GIC with liquid methylamine yielded an occlusive complex, where methylamine-bound HAuCl₄ occupies both interlayer and intercrystalline spaces in the graphite matrix. Methylamine treatment of GIC reduces the onset temperature of exfoliation by ≈100 °C and enhances the expansion efficiency, yielding EG with a low bulk density range of 4–6 g/L when processed at 900 °C in air or nitrogen. Thermal exfoliation of these GICs yielded EG decorated with gold nanoparticles, exhibiting a broad size distribution from a few nanometers to several hundred nanometers, as confirmed by electron microscopy. An X-ray diffraction analysis identified the coexistence of crystalline gold and hexagonal graphite phases, with no detectable impurity phases. Full article

Ionospheric scintillation represents a disturbance phenomenon induced by irregular electron density variations, predominantly occurring in equatorial, auroral, and polar regions, thereby posing significant threats to Global Navigation Satellite Systems (GNSS) performance. Polar regions in particular confront distinctive challenges, including the sparse deployment of dedicated ionospheric scintillation monitoring receiver (ISMR) equipment, the limited availability of strong scintillation samples, severely imbalanced training datasets, and the insufficient sensitivity of conventional Deep Neural Networks (DNNs) to intense scintillation events. To address these challenges, this study proposes a modeling framework that integrates residual neural networks (ResNet) with the Synthetic Minority Over-sampling Technique for Regression with Gaussian Noise (SMOGN). The proposed model incorporates multi-source disturbance features to accurately estimate phase scintillation indices (${\sigma }_{\phi }$) in polar regions. The methodology was implemented and validated across multiple polar observation stations in Canada. Shapley Additive Explanations (SHAP) interpretability analysis reveals that the rate of total electron content index (ROTI) features contribute up to 64.09% of the predictive weight. The experimental results demonstrate a substantial performance enhancement compared with conventional DNN models, with root mean square error (RMSE) values ranging from 0.0078 to 0.038 for daytime samples in 2024, and an average coefficient of determination (R²) consistently exceeding 0.89. The coefficient of determination for the Pseudo-Random Noise (PRN) path estimation results can reach 0.91. The model has good estimation results at different latitudes and is able to accurately capture the distribution characteristics of the local strong scintillation structures and their evolution patterns. Full article

Proteins that span cellular membranes represent around 30% of the proteome and over 50% of drug targets. A variety of synthetic and naturally-occurring small organic molecules interact with membrane proteins and up- and down-regulate protein function. The atomic details of these regulatory molecules offer important information about protein function and aid the discovery, refinement and optimization of new drugs. X-ray crystallography and cryo-electron microscopy (cryo-EM) are not always able to resolve the structures of small molecules in their physiological sites on membrane proteins, particularly if the molecules are unstable or are reactive enzyme substrates. Solid-state nuclear magnetic resonance (SSNMR) is a valuable technique for filling in missing details on the conformations, dynamics and binding environments of small molecules regulators of membrane proteins. SSNMR does not require diffracting crystals possessing long-range order and can be performed on proteins within their native membranes and with freeze-trapping to maintain sample stability. Here, work over the last two decades is described, in which SSNMR methods have been developed to report on interactions of the ATP substrate with the Na,K-ATPase (NKA), an ion-transporting enzyme that maintains cellular potential in all animals. It is shown how a combination of SSNMR measurements on membranous NKA preparations in the frozen and fluid states have provided unique information about the molecular conformation and local environment of ATP in the high-affinity nucleotide site. A combination of chemical shift analysis using density functional theory (DFT) calculations, dipolar coupling measurements using REDOR and measurements of the rates of proton spin diffusion is appraised collectively. The work described herein highlights the methods developed and challenges encountered, which have led to a detailed and unrivalled picture of ATP in its high-affinity binding site. Full article