Search Results (677)

Internal fins are commonly utilized as a passive technique to enhance natural convection, but their efficiency depends on complex interplay between fin design, material properties, and convective strength. This study presents an extensive numerical analysis of buoyancy-driven flow in square cavities containing a single horizontal fin on the hot wall. Over 9000 simulations were conducted, methodically varying the Rayleigh number (Ra = 10 to 10⁵), Prandtl number (Pr = 0.1 to 10), and fin characteristics, such as length, vertical position, thickness, and the thermal conductivity ratio (up to 1000), to assess their overall impact on thermal efficiency. Thermal enhancements compared to scenarios without fins are quantified using local and average Nusselt numbers, as well as a Nusselt number ratio (NNR). The results reveal that, contrary to conventional beliefs, long fins positioned centrally can actually decrease heat transfer by up to 11.8% at high Ra and Pr due to the disruption of thermal plumes and diminished circulation. Conversely, shorter fins located near the cavity’s top and bottom wall edges can enhance the Nusselt numbers for the hot wall by up to 8.4%, thereby positively affecting the development of thermal boundary layers. A U-shaped Nusselt number distribution related to fin placement appears at Ra ≥ 10³, where edge-aligned fins consistently outperform those positioned mid-height. The benefits of high-conductivity fins become increasingly nonlinear at larger Ra, with advantages limited to designs that minimally disrupt core convective patterns. These findings challenge established notions regarding passive thermal enhancement and provide a predictive thermogeometric framework for designing enclosures. The results can be directly applied to passive cooling systems in electronics, battery packs, solar thermal collectors, and energy-efficient buildings, where optimizing heat transfer is vital without employing active control methods. Full article

Constructing heterojunctions can combine the superior performance of different two-dimensional (2D) materials and eliminate the drawbacks of a single material, and modulating heterojunctions can enhance the capability and extend the application field. Here, we investigate the physical properties of the heterojunctions formed by the contact of different atom planes of Janus MoSSe (JMoSSe) and graphene (Gr), and regulate the Schottky barrier of the Gr/JMoSSe heterojunction by the number of layers and the electric field. Due to the difference in atomic electronegativity and surface work function (WF), the Gr/JSMoSe heterojunction formed by the contact of S atoms with Gr exhibits an n-type Schottky barrier, whereas the Gr/JSeMoS heterojunction formed by the contact of the Se atoms with Gr reveals a p-type Schottky barrier. Increasing the number of layers of JMoSSe allows the Gr/JMoSSe heterojunction to achieve the transition from Schottky contact to Ohmic contact. Moreover, under the control of an external electric field, the Gr/JMoSSe heterojunction can realize the transition among n-type Schottky barrier, p-type Schottky barrier, and Ohmic contact. The physical mechanism of the layer number and electric field modulation effect is analyzed in detail by the change in the interface electron charge transfer. Our results will contribute to the design and application of nanoelectronics and optoelectronic devices based on Gr/JMoSSe heterojunctions in the future. Full article

Continuous SiC fiber-reinforced SiC matrix composites (SiC/SiC), as structural heat protection integrated materials, are often used in parts for large-area heat protection and sharp leading edges, and there are a variety of low-velocity impact events in their service. In this paper, a drop hammer impact test was conducted using narrow strip samples to simulate the low-velocity impact damage process of sharp-edged components. During the test, different impact energies and impact times were set to focus on investigating the low-velocity impact damage characteristics of 2.5D SiC/SiC composites. To further analyze the damage mechanism, computed tomography (CT) was used to observe the crack propagation paths and distribution states of the composites before and after impact, while scanning electron microscopy (SEM) was employed to characterize the differences in the micro-morphology of their fracture surfaces. The results show that the in-plane impact behavior of a 2.5D needled SiC/SiC composite strip samples differs from the conventional three-stage pattern. In addition to the three stages observed in the energy–time curve—namely in the quasi-linear elastic region, the severe load drop region, and the rebound stage after peak impact energy—a plateau stage appears when the impact energy is 1 J. During the impact process, interlayer load transfer is achieved through the connection of needled fibers, which continuously provide significant structural support, with obvious fiber pull-out and debonding phenomena. When the samples are subjected to two impacts, damage accumulation occurs inside the material. Under conditions with the same total energy, multiple impacts cause more severe damage to the material compared to a single impact. Full article

A novel single-walled carbon nanotube (SWNT), silver (Ag) nanoparticle, and zinc benzene carboxylate (ZnBDC) metal–organic framework (MOF) composite was synthesised and systematically characterised to develop an efficient platform for mercury ion (Hg²⁺) detection. X-ray diffraction confirmed the successful incorporation of Ag nanoparticles and SWNTs without disrupting the crystalline structure of ZnBDC. Meanwhile, field-emission scanning electron microscopy and energy-dispersive spectroscopy mapping revealed a uniform elemental distribution. Thermogravimetric analysis indicated enhanced thermal stability. Electrochemical measurements (cyclic voltammetry and electrochemical impedance spectroscopy) demonstrated improved charge transfer properties. Electrochemical sensing investigations using differential pulse voltammetry revealed that the SWNTs/Ag@ZnBDC-modified glassy carbon electrode exhibited high selectivity toward Hg²⁺ ions over other metal ions (Cd²⁺, Co²⁺, Cr³⁺, Fe³⁺, and Zn²⁺), with optimal performance at pH 4. The sensor displayed a linear response in the concentration range of 0.1–1.0 nM (R² = 0.9908), with a calculated limit of detection of 0.102 nM, slightly close to the lowest tested point, confirming its high sensitivity for ultra-trace Hg²⁺ detection. The outstanding sensitivity, selectivity, and reproducibility underscore the potential of SWNTs/Ag@ZnBDC as a promising electrochemical platform for detecting trace levels of Hg2+ in environmental monitoring. Full article

Direct chemical vapor deposition (CVD) growth of hexagonal boron nitride (h-BN) on insulating substrates offers a promising pathway to circumvent transfer-induced defects and enhance device integration. This comprehensive review systematically evaluates recent advances in CVD techniques for h-BN synthesis on insulating substrates, including metal–organic CVD (MOCVD), low-pressure CVD (LPCVD), atmospheric-pressure CVD (APCVD), and plasma-enhanced CVD (PECVD). Key challenges, including precursor selection, high-temperature processing, achieving single-crystalline films, and maintaining phase purity, are critically analyzed. Special emphasis is placed on comparative performance metrics across different growth methodologies. Furthermore, crucial research directions for future development in this field are outlined. This review aims to serve as a reference for advancing h-BN synthesis toward practical applications in next-generation electronic and optoelectronic devices. Full article

This study presents the synthesis, physicochemical characterization, and biological evaluation of a novel ternary nickel(II) complex with isoleucine and 1,10-phenanthroline ligands, [Ni(Phen)(Ile)₂]∙6H₂O, designed as a potential antitumor agent. Single-crystal X-ray diffraction revealed a monoclinic structure (C2-space group) with an octahedral Ni(II) coordination involving Phen and Ile ligands. A Hirshfeld surface analysis highlighted intermolecular interactions stabilizing the crystal lattice, with hydrogen bonds (H···H and O···H/H···O) dominating (99.1% of contacts). Density functional theory (DFT) calculations, including solvation effects (in water and methanol), demonstrated strong agreement with the experimental geometric parameters and revealed higher affinity to the water solvent. The electronic properties of the complex, such as HOMO−LUMO gaps (3.20–4.26 eV) and electrophilicity (4.54–5.88 eV), indicated a charge-transfer potential suitable for biological applications through interactions with biomolecules. Raman and infrared spectroscopic studies showed vibrational modes associated with Ni–N/O bonds and ligand-specific deformations, with solvation-induced shifts observed. A study using ultraviolet–visible–near-infrared absorption spectroscopy demonstrated that the complex remains stable in solution. In vitro cytotoxicity assays against MCF-7 (breast adenocarcinoma) and HCT-116 (colorectal carcinoma) cells showed dose-dependent activity, achieving 47.6% and 65.3% viability reduction at 100 μM (48 h), respectively, with lower toxicity to non-tumor lung fibroblasts (GM07492A, 39.8%). Supporting the experimental data, we performed computational modeling to examine the pharmacokinetic profile, with particular focus on the absorption, distribution, metabolism, and excretion properties and drug-likeness potential. Full article

In this work, methyl viologen (MV) was adsorbed into the nanopores of Si/Al H-β-zeolite via cation exchange. The resulting MV@β-zeolite possessed absorption/fluorescence dual-mode and photo/chemical synergistic stimuli-responsive chromism. Owing to the acidic surrounding provided by β-zeolite, the chromism of MV required the synergistic stimuli of UV irradiation and a chemical reductant (such as Na₂SO₃). UV irradiation induced single electron transfer from the chemical reductant to MV@β-zeolite, leading to enhanced absorption at 610 nm together with a daylight color change from pale yellow to blue. Meanwhile, the nanopores of β-zeolite inhibited aggregation-caused quenching of MV, enabling MV to emit cyan fluorescence at 500 nm. After the single electron transfer of the chemical reductant under UV irradiation, the cyan fluorescence of MV@β-zeolite was quenched. Additionally, MV@β-zeolite exhibited a short stimulus response time (250 s) and good color change reversibility. These findings in this work provide valuable insights into the design of multi-mode and synergistic stimuli-responsive viologen-based chromic materials, particularly for applications in secure high-throughput information storage, high-level anti-counterfeiting and multi-target multi-mode sensing. Full article

In this study, AgI/Ag₃PO₄/WO₃ ternary composite photocatalysts with dual Z-scheme heterojunction were fabricated via the in situ loading of Ag₃PO₄ onto WO₃ followed by anion exchange. Compared to single photocatalysts and binary composites, the AgI/Ag₃PO₄/WO₃ composites exhibited enhanced photocatalytic activity in the photodegradation of chlortetracycline hydrochloride (CTC) under visible-light irradiation. Notably, the AAW-40 photocatalyst, which contained an AgI/Ag₃PO₄ molar ratio of 40%, degraded 75.7% of the CTC within 75 min. Moreover, AAW-40 demonstrated an excellent performance in the cyclic degradation of CTC over four cyclic degradation experiments. The separation and transfer kinetics of the AgI/Ag₃PO₄/WO₃ composite were investigated with photoluminescence spectroscopy, time-resolved photoluminescence spectroscopy, and electrochemical measurements. The improved photocatalytic performance was primarily due to the creation of a silver-bridged dual Z-scheme heterojunction, which facilitated the efficient separation of photoinduced electron–hole pairs, retained the strong reducing capability of electrons in AgI, and ensured the strongly oxidizing nature of the photoexcited holes in WO₃. The dual Z-scheme charge-transfer mechanism was further validated using in situ X-ray photoelectron spectroscopy. This study provides a foundation for developing innovative dual Z-scheme photocatalytic systems aimed at the efficient degradation of antibiotics in wastewater. Full article

Alzheimer’s disease (AD) early screening requires non-invasive, high-sensitivity detection of low-abundance biomarkers in complex biofluids like saliva. In this study, we present a miniaturized, silicon-based electrochemical sensor for sequential detection of two AD salivary biomarkers, lactoferrin (Lf) and amyloid β-protein 1-42 (Aβ_1-42), on a single reusable electrode. The sensor features a three-electrode system fabricated by sputter-coating a quartz substrate with gold (Au) sensing electrodes, which are further modified with gold nanoparticles (AuNPs) to form 3D dendritic structures that enhance surface area and electron transfer. To improve specificity, immunomagnetic beads (MBs) are employed to selectively capture and isolate target biomarkers from saliva samples. These MB–biomarker complexes are introduced into a polydimethylsiloxane chamber aligned with Au sensing electrodes, where a detachable magnet localizes the complexes onto the electrode surface to amplify redox signals. The AuNPs/MBs sensor achieves detection limits of 2 μg/mL for Lf and 0.1 pg/mL for Aβ_1-42, outperforming commercial ELISA kits (37.5 pg/mL for Aβ_1-42) and covering physiological salivary concentrations. After the MBs capture the biomarkers, the sensor can output the result within one minute. Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) measurements confirm enhanced electron transfer kinetics on AuNP-decorated surfaces, while linear correlations (R² > 0.95) validate quantitative accuracy across biomarker ranges. The compact and integrated design eliminates reliance on bulky instrumentation and enables user-friendly operation, establishing a promising platform for portable, cost-effective AD screening and monitoring. Full article

Background/objectives: The quantity of clinical data varies across patient populations and often reflect clinicians’ perceptions of risk and their decisions to perform certain laboratory tests. Missingness in electronic health records can be informative because it may indicate that certain clinical parameters were not measured because clinicians considered them unnecessary for stable patients. Methods: This retrospective single-center study explored the ability of a deep learning-based early warning system, the VitalCare–Major Adverse Event Score, to predict unplanned intensive care unit transfers, cardiac arrests, or death among adult inpatients 6 h in advance. We classified patients using the Charlson Comorbidity Index (CCI) and assessed whether patients with high severity and a greater volume of laboratory data benefited from more comprehensive inputs. Results: Overall, patients with high CCI scores underwent more testing and had fewer missing values, whereas those with moderate-to-low CCI scores underwent less testing and had more missing data. Within the event cohorts, however, the high-CCI and moderate/low-CCI groups showed similar proportions and patterns of missing values. The discriminative ability of the model remained robust across both groups, implying that the clinical context of missingness outweighed the raw quantity of available data. Conclusions: These findings support a nuanced view of data completeness and highlight that preserving the real-world patterns of ordering laboratory tests may enhance predictive performance. Full article

Through-space charge transfer (TSCT) between spatially adjacent donor and acceptor units has garnered considerable attention as a promising design principle for optoelectronic materials. While TSCT systems incorporating rigid spacers have been extensively studied to enhance through-space interactions, transition metal complexes connected by flexible linkers remain underexplored, despite increasing interest in their potential TSCT behavior. Herein, we report the design and synthesis of a donor–acceptor–donor (D-A-D)-type complex (1), in which a central naphthalenediimide (NDI) electron acceptor is linked to 2-phenylpyridinato(salicylaldiminato)platinum(II) complexes via flexible alkyl linkers. By systematically varying the linker length (n = 3, 4, 5, 6; 1a–d), we achieved precise control over the spatial arrangement between the NDI core and the platinum moieties in solution. Notably, compound 1a (n = 3) adopts an S-shaped conformation in solution, giving rise to a distinct TSCT absorption band. The structural and photophysical properties were thoroughly investigated using single-crystal X-ray diffraction, ¹H NMR, NOESY analysis, and DFT calculations, which collectively support the existence of the folded conformation and associated TSCT behavior. These findings highlight that TSCT can be effectively induced in flexible molecular systems by exploiting intramolecular spatial proximity and non-covalent interactions, thereby offering new avenues for the design of responsive optoelectronic materials. Full article

A series of water-soluble molecules based on 8-isopropyl-2-methyl-5-nitroquinoline and 1,10-phenanthroline core were designed by introducing a π-conjugated bridge, vinyl unit –CH=CH–. We present the selective conversion of methyl groups located on the C2 and C9 positions in the constitution of selected quinoline or 1,10-phenanthroline derivatives, respectively, into vinyl (or styryl) products by applying Perkin condensation. The two groups of ligands differ in the presence of one or two arms. The structure of the molecule ((1E,1′E)-(1,10-phenanthroline-2,9-diyl)bis(ethene-2,1-diyl))bis(benzene-4,1,3-triyl) tetraacetate was determined by single-crystal X-ray diffraction measurements. The X-ray, NMR, and DFT computational studies indicate the influence of rotation (rotamers) on the physical properties of studied styryl molecules. The results show that the styryl molecules with the vinyl unit –CH=CH– exhibit significant static and dynamic hyperpolarizabilities. Quantum chemical calculations using density functional theory and B3LYP/6-311++G(d,p) with Grimme’s dispersion correction approach predict the existence and relative stability of different spatial cis(Z)- and trans(E)-conformers of styryl derivatives of quinoline and 1,10-phenanthroline, which exhibit different electronic distribution and conjugation within the molecular skeleton, dipole moments, and steric interactions, leading to variations in their photophysical behavior and various applications. Our studies indicate that the rotation and isomerization of aryl groups can significantly influence the electronic and optical properties of π-conjugated systems, such as vinyl units (–CH=CH–). The rotation of aryl groups around the single bond that connects them to the vinyl unit can lead to changes in the effective π-conjugation between the aryl group and the rest of the π-conjugated system. The rotation and isomerization of aryl groups in π-conjugated systems significantly impact their electronic and optical properties. These changes can modify the efficiency of π-conjugation, affecting charge transfer processes, absorption properties, light emission, and electrical conductivity. In designing optoelectronic materials, such as organic dyes, organic semiconductors, or electrochromic materials, controlling the rotation and isomerization of aryl groups can be crucial for optimizing their functionality. Full article

In recent years, to achieve “dual carbon” goals, increasing the penetration of renewable energy has become a critical approach in China’s power sector. Power electronic converters play a key role in integrating renewable energy into the power system. Among them, the Dual Active Bridge (DAB) DC-DC converter has gained widespread attention due to its merits, such as galvanic isolation, bidirectional power transfer, and soft switching. It has been extensively applied in microgrids, distributed generation, and electric vehicles. However, with the large-scale integration of stochastic renewable sources and uncertain loads into the grid, DAB converters are required to operate over a wider voltage regulation range and under more complex operating conditions. Conventional control strategies often fail to meet these demands due to their limited soft-switching range, restricted optimization capability, and slow dynamic response. To address these issues, this paper proposes a multi-mode switching optimized control strategy for the three-port DAB (3p-DAB) converter. The proposed method aims to broaden the soft-switching range and optimize the operation space, enabling high-power transfer capability while reducing switching and conduction losses. First, to address the issue of the narrow soft-switching range at medium and low power levels, a single-cycle interleaved phase-shift control mode is proposed. Under this control, the three-phase Dual Active Bridge can achieve zero-voltage switching and optimize the minimum current stress, thereby improving the operating efficiency of the converter. Then, in the face of the actual demand for wide voltage regulation of the converter, a standardized global unified minimum current stress optimization scheme based on the virtual phase-shift ratio is proposed. This scheme establishes a unified control structure and a standardized control table, reducing the complexity of the control structure design and the gain expression. Finally, both simulation and experimental results validate the effectiveness and superiority of the proposed multi-mode optimized control strategy. Full article

In order to solve the self-heating problem of power electronic devices, this paper adopts a nonequilibrium molecular dynamics approach to study the thermal transport regulation mechanism of the aluminum nitride/graphene/silicon carbide heterogeneous interface. The effects of temperature, size, and vacancy defects on interfacial thermal conductivity are analyzed by phonon state density versus phonon participation rate to reveal their phonon transfer mechanisms during thermal transport. It is shown that the interfacial thermal conductance (ITC) increases about three times when the temperature increases from 300 K to 1100 K. It is analyzed that the increase in temperature will enhance lattice vibration, enhance phonon coupling degree, and thus increase its ITC. With the increase in the number of AlN-SiC layers from 8 to 28, the ITC increases by about 295.3%, and it is analyzed that the increase in the number of AlN-SiC layers effectively reduces the interfacial scattering and improves the phonon interfacial transmission efficiency. The increase in the number of graphene layers from 1 layer to 4 layers decreases the ITC by 70.3%. The interfacial thermal conductivity reaches a minimum, which is attributed to the increase in graphene layers aggravating the degree of phonon localization. Under the influence of the increase in graphene single and double vacancy defects concentration, the ITC is slightly reduced. When the defect rate reaches about 20%, the interfacial thermal conductance of SV (single vacancy) and DV (double vacancy) defects rises back to 5.606 × 10⁻² GW/m²K and 5.224 × 10⁻² GW/m²K, respectively. It is analyzed that the phonon overlapping and the participation rate act at the same time, so the heat-transferring phonons increase, increasing the thermal conductance of their interfaces. The findings provide theoretical support for optimizing the thermal management performance of heterostructure interfaces. Full article

This study presents the first comprehensive theoretical investigation of the antioxidant mechanisms of trans-isoferulic acid against hydroperoxyl (HOO^•) radicals in aqueous solution, using the DFT/M062X/6-311+G(d,p)/PCM method. Thermodynamic and kinetic parameters, including reaction energy barriers and bimolecular rate constants, were determined for the three major pathways: hydrogen transfer (HT), radical adduct formation (RAF), and single electron transfer (SET). The results indicate that, at physiological pH, the RAF mechanism is both more exergonic and approximately eight-times faster than HT. At a higher pH, where the phenolate anion dominates, antioxidant activity is enhanced by an additional fast, diffusion-limited SET pathway. Isoferulic acid was also found to effectively chelate Fe²⁺ ions at pH 7.4 and above, forming stable complexes that could inhibit Fenton-type hydroxyl radical generation. Moreover, its strong UV absorption suggests a role in limiting photo-induced free radical formation. These findings not only clarify the antioxidant behavior of isoferulic acid but also provide novel theoretical insights applicable to related phenolic compounds. The compound’s multi-target antioxidant profile highlights its potential as a photoprotective agent in sunscreen formulations. Full article