Search Results (200)

This work presents a detailed micromagnetic analysis of the magnetization reversal process in hollow iron nanospheres with a shell thickness of 16 nm. Using the Ubermag computational framework coupled to the OOMMF, we demonstrate that these nanospheres exhibit high coercivity and remanence, producing elongated hysteresis loops, consistently with previous experimental findings. The reversal process is governed by the nucleation and evolution of non-collinear magnetic domains and domain walls, as revealed by magnetization mapping. A comprehensive energetic evaluation indicates a dynamic competition among anisotropy, exchange, Zeeman, and demagnetizing energies, with the latter exerting a dominant influence on the final magnetic configuration. These results enhance our understanding of the magnetic behavior in hollow nanostructures and provide a theoretical foundation for their application in spintronic and biomedical systems. Full article

Magnetic Barkhausen noise (MBN) analysis has recently emerged as a powerful nondestructive tool for probing crystallographic orientation, phase transformation, and microstructural stress distribution in ferromagnetic materials. This review aims to summarize recent advances in understanding the relationship between crystallographic texture, dislocation density, and magnetic domain dynamics across different classes of steels and surface coatings. Emphasis is placed on the influence of crystal structure symmetry, residual stress gradients, and coating–substrate interactions on the MBN response. The article also discusses recent modeling approaches and potential integration of MBN with complementary techniques such as EBSD and XRD for microstructural diagnostics and materials design. Full article

Interfacial coupling between CoFe₂O₄ (CFO) nanoparticles and oxidatively functionalized multi-walled carbon nanotubes (MWCNTs) enables controlled modulation of structural, optical, and spin dynamic properties in CFO–MWCNT nanocomposites. The solvothermal synthesis promotes nucleation of CFO on –COOH/–OH functional groups, ensuring uniform anchoring along the nanotube surface. X-ray diffraction confirms a cubic spinel phase with lattice expansion from 8.385 Å to 8.410 Å and crystallite growth from 18 nm to 25 nm, reflecting strain transfer and partial nanoparticle coalescence at the carbon interface. The observed bandgap narrowing from 2.72 eV to 2.50 eV, confirmed via Tauc plot analysis, is attributed to localized defect states induced by charge delocalization and orbital hybridization at the interface of the CFO–MWCNT boundary. DC magnetometry reveals a reduction in saturation magnetization from 46 emu/g to 35 emu/g due to diamagnetic dilution and interfacial spin canting, while coercivity decreases from 852 Oe to 841 Oe, indicating modified pinning and domain-wall dynamics associated with exchange-coupled interfaces. Ferromagnetic resonance measurements show a resonance field shift from 3495 G to 3500 G and an increase in the Landé g-factor from 1.97 to 2.00, signifying altered spin–orbit coupling and enhanced local magnetic perturbations. The spin–lattice relaxation time increases from 1.41 ns to 1.59 ns, demonstrating suppressed phonon-mediated relaxation and improved spin coherence across the hybrid network. Spin density rises from 3.72 × 10²² to 4.58 × 10²² spins/g, confirming an increase in unpaired electrons generated by orbital asymmetry at the interface. The anisotropy field and effective magnetocrystalline anisotropy constant exhibit pronounced modulation, evidencing strengthened exchange stiffness and altered Co²⁺/Fe³⁺ superexchange pathways. These results establish CFO-MWCNT nanocomposites as tuneable platforms for spintronic logic elements, high-frequency microwave attenuation, and magneto-optical device architectures. Full article

Soursop fruit (Annona muricata L.) exhibits a rapid loss of firmness during postharvest ripening, mainly attributed to pectin depolymerization and cell wall restructuring. Among the enzymes involved, rhamnogalacturonan lyase (RGL), belonging to the PF06045 protein family, contributes to the degradation of rhamnogalacturonan I (RG-I), a key structural component of pectin. However, the regulatory mechanisms and transcriptional dynamics of RGL genes in tropical fruits remain poorly characterized. This study aimed to evaluate RGL in three soursop varieties (GUANAY-1, GUANAY-2, and GUANAY-3) during postharvest ripening through integrative bioinformatic, transcriptional, and enzymatic analyses. Bioinformatic analysis identified five soursop genes containing the PF06045 domain, designated RGL1–RGL5, which were grouped into three phylogenetic clusters. Differential expression analysis revealed that RGL1, RGL2, and RGL3 were differentially expressed, while functional enrichment analysis indicated that these genes are mainly associated with lyase activity and cell wall polysaccharide disassembly. Quantitative polymerase chain reaction (qPCR) revealed variety-dependent transcriptional patterns. RGL2 showed expression peaks on day 5 in GUANAY-1 and GUANAY-3 and on day 7 in GUANAY-2, while RGL3 reached its maximum expression on day 5 in all varieties. Enzymatic activity also varied among varieties, showing concordance with RGL2 and RGL3 expression in GUANAY-1, a delayed maximum in GUANAY-2, and a progressive decline in GUANAY-3. Principal component analysis explained 87.2% of the total variation, with enzymatic activity contributing mainly to PC1 and RGL2 and RGL3 expression to PC2. Overall, these results demonstrate differential regulation of RGL among soursop varieties and confirm its central role in RG-I degradation during postharvest fruit softening. Full article

Understanding how supercritical CO₂ and water interact with mineral surfaces is essential for predicting the stability and sealing performance of geological storage formations. Yet, the combined effects of mineral surface chemistry and confined pore geometry on interfacial structure and fluid dynamics remain insufficiently resolved at the molecular scale. In this study, molecular dynamics simulations were employed to quantify how methylated SiO₂, hydroxylated SiO₂, and kaolinite regulate CO₂–H₂O interfacial behavior through variations in wettability and electrostatic interactions. The results show a clear hierarchy in water affinity across the three minerals. On methylated SiO₂, the water cluster remains spherical and poorly anchored, with a contact angle of ~140°, consistent with the weakest water–surface Coulomb attractions (only −400 to −1400 kJ/mol). Hydroxylated SiO₂ significantly enhances hydration, forming a cylindrical water layer with a reduced contact angle of ~61.3° and strong surface–water electrostatic binding (~−18,000 to −20,000 kJ/mol). Kaolinite exhibits the highest hydrophilicity, where water forms a continuous bridge between the two walls and the contact angle further decreases to ~24.5°, supported by the strongest mineral–water electrostatic interactions (−23,000 to −25,000 kJ/mol). Meanwhile, CO₂–water attractions remain moderate (typically −2800 to −3500 kJ/mol) but are sufficient to influence CO₂ distribution within the confined domain. These findings collectively reveal that surface functionalization and mineral type govern interfacial morphology, fluid confinement, and electrostatic stabilization in the sequence methylated SiO₂ < hydroxylated SiO₂ < kaolinite. This molecular-level understanding provides mechanistic insight into how mineral wettability controls CO₂ trapping, fluid segregation, and pore-scale sealing behavior in subsurface carbon-storage environments. Full article

Fruit softening in Carica papaya L. is a significant postharvest limitation, primarily driven by the dynamic remodeling of cell wall polysaccharides. In this study, we conducted a genome-wide identification and in silico characterization of gene families involved in cell wall assembly and disassembly in papaya. A total of 181 genes were identified and classified into metabolic pathways: hemicellulose (58), pectin (69), extensin (24), expansin (13), and cellulose (17). These genes encode 176 predicted proteins, ranging in size from 100 to 1093 amino acids, featuring family-specific catalytic domains, including glycosyl hydrolases, transferases, and serine/threonine kinases. Phylogenetic analyses revealed strong conservation within the expansin-A and pectin polygalacturonase subfamilies, while hemicellulose-related XTH genes exhibited significant diversification. Experimental validation of nine XTH members confirmed this diversification, with amplicons ranging from 322 to 1370 bp, consistent with computational predictions. Notably, CpXTH1 and CpXTH32 produced bands of approximately 1200 and 1400 bp, respectively. These findings underscore the complexity of papaya cell wall gene families and provide a molecular framework for understanding fruit softening. Given that postharvest losses of papaya in Mexico exceed 34.7% of production (approximately 150,000 tons annually), our results offer valuable genomic resources for biotechnological strategies aimed at extending shelf life and reducing economic losses. Full article

The development of multifunctional polymer composites capable of both heat conduction and latent heat storage is of great interest for advanced thermal management applications. In this work, thermoplastic polyurethane (TPU) nanocomposites containing microencapsulated paraffin-based phase change materials (PCMs) and multi-walled carbon nanotubes (MWCNTs) were systematically investigated. The microstructure, thermal stability, specific heat capacity, thermal diffusivity and conductivity of these composites were analyzed as a function of the PCM and MWCNTs content. SEM observations revealed the homogeneous dispersion of PCM microcapsules and the presence of localized MWCNT aggregates in PCM-rich domains. Thermal diffusivity measurements indicated a monotonic decrease with increasing temperature for all compositions, from 0.097 mm²·s⁻¹ at 5 °C to 0.091 mm²·s⁻¹ at 25 °C for neat TPU, and from 0.186 mm²·s⁻¹ to 0.173 mm²·s⁻¹ for TPU with 5 vol.% MWCNTs. Distinct non-linear behavior was observed around 25 °C, i.e., in correspondence to the paraffin melting, where the apparent diffusivity temporarily decreased due to latent heat absorption. The trend of the thermal conductivity (λ) was determined by the competing effects of PCM and MWCNTs: PCM addition reduced λ at 25 °C from 0.162 W·m⁻¹·K⁻¹ (neat TPU) to 0.128 W·m⁻¹·K⁻¹ at 30 vol.% PCM, whereas the incorporation of 5 vol.% of MWCNTs increased λ up to 0.309 W·m⁻¹·K⁻¹. In PCM-containing nanocomposites, MWCNT networks efficiently bridged the polymer–microcapsule interfaces, creating continuous conductive pathways that mitigated the insulating effect of the encapsulated paraffin and ensured stable heat transfer even across the solid–liquid transition. A one-dimensional transient heat-transfer model confirmed that increasing the matrix thermal conductivity accelerates the melting of the PCM, improving the dynamic thermal buffering capacity of these materials. Therefore, these results underlined the potential of TPU/MWCNT/PCM composites as versatile materials for applications requiring both rapid heat dissipation and effective thermal management. Full article

Magnetic Barkhausen noise (MBN) represents a powerful non-destructive testing and material characterization methodology enabling quantitative assessment of microstructural features, mechanical properties, and stress states in ferromagnetic materials. This comprehensive review synthesizes recent advances spanning theoretical foundations, sensor design, signal processing methodologies, and industrial applications. The physical basis rooted in domain wall dynamics and statistical mechanics provides rigorous frameworks for interpreting MBN signals in terms of grain structure, dislocation density, phase composition, and residual stress. Contemporary instrumentation innovations including miniaturized sensors, multi-parameter systems, and high-entropy alloy cores enable measurements in challenging environments. Advanced signal processing techniques—encompassing time-domain analysis, frequency-domain spectral methods, time–frequency transforms, and machine learning algorithms—extract comprehensive material information from raw Barkhausen signals. Deep learning approaches demonstrate superior performance for automated material classification and property prediction compared to traditional statistical methods. Industrial applications span manufacturing quality control, structural health monitoring, railway infrastructure assessment, and predictive maintenance strategies. Key achievements include establishing quantitative correlations between material properties and stress states, with measurement uncertainties of ±15–20 MPa for stress and ±20 HV for hardness. Emerging challenges include standardization imperatives, characterization of advanced materials, machine learning robustness, and autonomous system integration. Future developments prioritizing international standards, physics-informed neural networks, multimodal sensor fusion, and wireless monitoring networks will accelerate industrial adoption supporting safe, efficient engineering practice across diverse sectors. Full article

Cesium lead chloride (CsPbCl₃) is a stable, wide-bandgap perovskite with significant potential for ultraviolet (UV) photodetection and blue light-emitting diodes (LEDs). However, the dynamical mechanisms of ferroelastic domain walls associated with the dielectric relaxations in a single-crystal have rarely been reported. In this work, we observed reversible phase transitions from cubic to tetragonal, and further to orthorhombic symmetry, accompanied by the formation and evolution of strip-like ferroelastic domain walls, using in situ X-ray diffraction (XRD), differential scanning calorimetry (DSC), polarized optical microscopy (POM), and dielectric measurements. Notably, the dielectric studies revealed low temperature (~170–180 K) frequency-dependent loss peaks that we attribute to the pinning of polarized domain walls by chloride vacancies. We also found that the formation or disappearance of ferroelastic domain walls near the octahedral tilting transition temperatures leads to pronounced anomalies in the dielectric permittivity. These findings clarify the intrinsic phase behavior of CsPbCl₃ single crystals and underscore the significant contribution of ferroelastic domain walls to its dielectric response, providing insights for optimizing its optoelectronic performance. Full article

Liquid sloshing in partially filled tanks is commonly studied because of its influence on vehicle stability, structural loading, and control performance. In experimental investigations, sloshing measurements can be contaminated by mechanically induced fluid–structure interactions originating from the actuation system itself. This study presents a bench-scale experimental investigation of the interaction between static magnetic fields and the dynamic response of a mechanically excited water-tank system, with particular emphasis on distinguishing sloshing-related motion from higher-frequency mechanical effects. A rectangular acrylic tank was subjected to near-resonant horizontal excitation at a fixed fill height. A ferromagnetic steel plate was mounted externally beneath the tank and kept identical in all experiments, while either permanent magnets or mass-matched nonmagnetic dummies were attached externally to one sidewall. Two configurations were examined: a symmetric split-wall layout (15 + 15) magnets and a single-wall high-field arrangement with 30 magnets (Mag–30@L) together with its dummy control (Dummy–30@L). The center-of-gravity motion ${\mathrm{CG}}_y\left(t\right)$ was reconstructed from four load cells and analyzed in the time and frequency domains. Band-limited analysis of the primary sloshing mode near 0.55 Hz revealed no statistically significant influence of the magnetic field, indicating that static magnets do not measurably affect the fundamental sloshing dynamics under the present conditions. In contrast, a higher-frequency response component in the 10–20 Hz range, attributed to mechanically induced fluid–structure interaction associated with actuator reversal dynamics, was consistently attenuated when magnets were present; this component is absent in corresponding CFD simulations and is, therefore, not associated with sloshing motion. Given the extremely small magnetic Reynolds and Stuart numbers for water, the observations do not support any volumetric magnetohydrodynamic mechanism; instead, they demonstrate a modest magnetic influence on a mechanically excited, high-frequency coupled mode specific to the present experimental system. The study is intentionally limited to bench scale and provides a reproducible dataset that may inform future investigations of magnetically influenced fluid–structure interactions in experimental sloshing rigs. Full article

This study presents a comprehensive smoothed particle hydrodynamics (SPH) framework developed to investigate the thermomechanical response and failure behavior of cylindrical 18650-type lithium-ion battery cans under explosion conditions. The model captures the coupled evolution of gas pressure, temperature, and particle dynamics, as well as the resulting deformation and fracture of the metallic enclosure. Parametric analyses were conducted to evaluate the influence of the internal gas domain geometry, can wall thickness, and initial pressure on the structural response, along with the subsequent post-explosion interaction between the escaping gas and external protective coverage. The results demonstrate the strong dependence of failure initiation on gas confinement geometry and highlight the existence of transient thermodynamic asymmetries within the gas domain that govern the impulse transferred to the can wall. The proposed modeling approach provides a physically consistent means of reproducing the key stages of battery explosion—from internal pressurization to external gas impact—and offers valuable insights for designing safer and more resilient energy storage enclosures. Full article

The increasing global demand for cleaner transportation has intensified the importance of efficient AdBlue^® (AUS32) production, a key chemical in selective catalytic reduction (SCR) systems that reduces nitrogen oxides (NOx) emissions from diesel engines. This work presents a computational fluid dynamics (CFD) simulation study of the urea–water mixing process within a high shear mixer (HSM), aiming to enhance the sustainability of AdBlue^® manufacturing. The model evaluates the hydrodynamic characteristics critical to optimising the dissolution of urea pellets in deionised water, which conventionally requires significant preheating. Experimental validation was conducted by comparing pressure drop simulation results with operational data from an active industrial facility in the United Kingdom. Therefore, this study validates the CFD model against an industrial two-stage Rotor–stator under real operating conditions. The computational framework combines a refined mesh with the k-ω SST turbulent model to resolve flow structures and capture near-wall effects and shear stress transport in complex flow domains. The results reveal opportunities for process optimisation, particularly in reducing thermal energy input without compromising solubility, thus offering a more sustainable pathway for AdBlue^® production. The main contribution of this work is to close existing gaps in industrial practice and propose and computationally validate strategies to improve the numerical design of HSM for solid dissolution. Full article

Populus euphratica Oliv. serves as a keystone species in desert riparian ecosystems. Owing to its pronounced tolerance to drought and salinity, as well as its robust reproductive capacity, it has become a pioneer species in desert oases. The xyloglucan endotransglucosylase (XET)/hydrolase (XTH) gene family plays a critical role in the remodeling of plant cell walls; however, its potential biological functions in poplar remain poorly understood. In this study, we identified the XTH gene family in P. euphratica and conducted a preliminary functional analysis. A total of 33 PeXTH genes were identified, which were unevenly distributed across the chromosomes, with the highest density observed on chromosome 6. Conserved domain analysis indicated that most members contain the typical GH16 domain associated with xyloglucan endotransglucosylase activity. Phylogenetic analysis classified them into four distinct subgroups, exhibiting evolutionary conservation with the model dicot plant of Arabidopsis thaliana. Notably, the promoter analysis revealed an abundance of ABA-responsive and stress-related cis-elements, suggesting their potential involvement in response to multiple stresses. Under drought stress, PeXTH7 (PeuTF07G00088.1) exhibited a distinct expression pattern, with transcript levels significantly increasing with persistent treatment. RT-qPCR results confirmed that PeXTH7 is highly expressed in both roots and leaves. Furthermore, subcellular localization assays demonstrated that the PeXTH7 protein localizes to the secretory pathway and the cell wall, implying a role in cell wall dynamic remodeling through the regulation of xyloglucan metabolism. The PeXTH7-overexpressing transgenic lines exhibited a significant increase in root length compared to the wild-type controls. As the first systematic analysis of the XTH gene family in P. euphratica, this study fills an important knowledge gap and provides new insights into the adaptive mechanisms of desert tree species. Full article

The injection compression molding using dynamic mold control (ICM-DT) represents a promising technological approach to the manufacturing of highly filled, modified thermoplastic components with tight geometric tolerances. While the numerical prediction of flow states is, to date, predominantly based on the Cross–WLF modeling of viscoelastic characteristics of the melt, new material-related developments necessitate the assessment of process- and material-related boundaries. The present paper employs a highly filled graphite–polypropylene system, exhibiting a graphite mass fraction of 80%, for the quantitative comparison of Cross–WLF predictions and experimentally derived flow states. Based on coupled counter pressure-chamber high-pressure capillary rheometry (CPC-HCR) and counterpressurized viscometry (CPV) alongside the ICM-DT of thin-walled specimens, pressure-induced crystallization was identified to induce significant deviations from Cross–WLF predictions. Cross–WLF modeling strongly overestimates the processability of the applied graphite–polypropylene system under both injection molding (IM) and ICM regimes. We therefore observe a predominant influence of pressure-induced crystallization mechanisms in dynamic mold temperature process domains, in which the pressure-induced, crystallization-related exponential viscosity increase cannot be adequately modeled through both pressure-dependent and pressure-agnostic Cross–WLF models. The numerical approximation of flow states under dynamic mold temperature regimes hence necessitates the consideration of solidification-induced, self-intensifying pressure excursions. Full article

The emergence of multidrug-resistant Staphylococcus aureus underscores the urgent need for novel therapeutic agents targeting essential bacterial pathways. The lipoteichoic acid synthase (LtaS) is crucial for the synthesis of lipoteichoic acid in the cell wall of Gram-positive bacteria and represents a promising and vulnerable target for antimicrobial drug development. This study employed a comprehensive computational pipeline to identify potent inhibitors of the LtaS enzyme. A library of natural compounds was retrieved from the COCONUT database and screened against the crystal structure of the extracellular domain of LtaS (eLtaS) (PDB ID: 2W5R, obtained from the Protein Data Bank) through a multi-stage molecular docking strategy. This process started with High-Throughput Virtual Screening (HTVS), followed by Standard Precision (SP) docking, and culminated in Extra Precision (XP) docking to refine the selection of hits. The top-ranking compounds from XP docking were subsequently subjected to MM-GBSA binding free energy calculations for further filtration. The stability and dynamic behavior of the resulting candidate complexes were then evaluated using 100 ns molecular dynamics (MD) simulations, which confirmed the structural integrity and binding stability of the ligands. Density Functional Theory calculations revealed that screened ligands exhibit improved electronic stabilization and charge-transfer characteristics compared to a reference compound, suggesting enhanced reactivity and stability relevant for hit identification. Finally, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling was conducted to assess the drug-likeness and pharmacokinetic safety of the lead compounds. These findings support them as promising orally active leads for further optimization. Our integrated approach shortlisted eight initial hits (A–H) that showed interesting scaffold diversity and finally identified two compounds, herein referred to as Compound A and Compound B, which demonstrated stable binding, favorable free energy, and an acceptable Absorption, Distribution, Metabolism, and Excretion, and Toxicity (ADMET) profile. These candidates emerge as promising starting points for developing novel anti-staphylococcal agents targeting the LtaS enzyme that cand be further proved by experimental validation. Full article