Search Results (605)

This study investigates the mechanical properties and internal pore structure characteristics of raw phosphogypsum–basalt fiber (RPG-BF) cementitious materials with varying raw phosphogypsum (PG) replacement ratios. Specifically, six different PG addition levels (0%, 3%, 6%, 9%, 12%, and 15% by mass of cementitious materials) with a constant basalt fiber dosage of 0.1% (by volume of concrete) were adopted. The mechanical properties of RPG-BF cementitious materials were evaluated by testing the 7-day and 28-day compressive strengths, 28-day split tensile strength, and 28-day flexural strength. Meanwhile, the pore distribution characteristics of the RPG-BF cementitious materials were systematically analyzed using liquid nitrogen adsorption (LNA) tests and scanning electron microscopy (SEM) observations. The experimental results indicate the following: (a) With an increase in PG content, the mechanical properties of RPG-BF cementitious materials exhibit a significant downward trend: the 28-day compressive strength, split tensile strength, and flexural strength decrease by 49%, 44%, and 43%, respectively. (b) The internal pores of the RPG-BF cementitious materials possess excellent fractal characteristics, with fractal dimensions ranging from 2.52 to 2.62. As the PG content increases, the pore structure becomes more intricate and less homogeneous, which is a microstructural factor associated with the degradation of mechanical properties. (c) There exists a strong Pearson’s linear correlation (R > 0.82, with R² ranging from 0.67 to 0.94) between the pore fractal dimension of RPG-BF cementitious materials and their 7-day/28-day compressive strength, split tensile strength, and flexural strength. (d) SEM observations show that the quantity of micropores and microcracks in the RPG-BF cementitious materials increases with increasing PG content, further confirming deterioration of the material microstructure. Full article

Human serum albumin (HSA) binding critically influences drug distribution and pharmacokinetics. In this study, HSA affinity chromatography was integrated with machine-learning-based quantitative structure–retention relationship (QSRR) modeling to elucidate structural determinants of albumin binding in a library of 115 fluoroquinolone (FQs) derivatives. Experimentally determined logk_HSA values were obtained using biomimetic chromatography, and these were then used as modelling endpoints. Following descriptor reduction via Least Absolute Shrinkage and Selection Operator (LASSO) and systematic benchmarking of 42 regression algorithms, support vector regression (SVR) and nu-support vector regression (ν-SVR) with radial basis function kernels demonstrated superior predictive performance. A parsimonious 12-descriptor ν-SVR model achieved strong calibration and validation metrics (R² = 0.916, Q²_test = 0.823, concordance correlation coefficient (CCC) = 0.899) and satisfied Organisation for Economic Co-operation and Development (OECD) criteria, including applicability domain assessment. Shapley Additive exPlanations (SHAP)-based interpretation revealed that albumin binding is governed by a balance between hydrophobic surface area and distributed electronic properties, whereas excessive localized polarity and quaternary ammonium functionalities reduce affinity. This experimentally anchored and interpretable modeling framework provides mechanistic insight into HSA binding in fluoroquinolones and offers a robust tool for rational pharmacokinetic optimization. Furthermore, in order to make the model easily accessible to users, we have packaged it in the form of an online application. Full article

Under the deformation potential model, the superconducting phenomenon in ABC-stacked multilayer graphene under a vertical electric field is investigated using linear combination operators and unitary transformation methods. Through the deformation potential model applied to a linear continuous medium, the effect of the external electric field is converted into the deformation potential energy of the crystal. Deformation potential phonons (LA phonons) act as propagators, generating electron–electron interactions. As the electric field increases, the ratio of the electric displacement vector to the dielectric function ($D/\epsilon$) rises, leading to an increase in the electron ground-state energy, the opening of the band gap, and an enhancement of the attractive electron–electron interaction. With further increases in the external electric field, the deformation potential constant of the crystal ($D_l$) increases. When the phonon vibration frequency ($\omega$) is around 8.5 THz, and the conditions are satisfied—where the wave vectors of different LA phonons are equal in magnitude and opposite in direction, and the electron spins are opposite—the attractive electron–electron interaction reaches its maximum ($H_{eff}$), resulting in the emergence of superconductivity. Our study also provides a new perspective for understanding the unique quantum properties—such as strong correlations, superconductivity, and ferromagnetism—in different stacking configurations like AB, ABC, and ABCA. Full article

Organoselenium chemistry has undergone remarkable development over the past five decades, evolving from its initial association with high toxicity into a field with pivotal contributions to materials science, organic synthesis, catalysis, and Medicinal Chemistry. Among the diverse biological activities displayed by organoselenium compounds, their redox behaviour is particularly compelling, as many of these molecules act as efficient mimetics of the antioxidant enzyme glutathione peroxidase (GPx). In this work, we investigated the GPx-like activity of a series of N,N′-diaryl selenoureas toward the depletion of H₂O₂ and cumene hydroperoxide (CumOOH) as model ROS. Their reactivity was correlated with the electronic nature of the aryl substituents using a Hammett-type analysis, revealing a strong dependence of the reaction rate on remote electronic perturbations within the aromatic ring. Combined UV and NMR studies provided mechanistic evidence supporting a catalytic cycle in which selenoureas, operating at sub-stoichiometric loadings (1 mol%) and using a thiol as a cofactor-like molecule, can be used to efficiently scavenge ROS with half-lives of only a few minutes (~10–60 min). Furthermore, these selenoureas exhibited potent antiproliferative activity across several human solid tumour cell lines. Overall, these results offer mechanistic insight into the ROS-eliminating pathways of selenoureas and highlight their potential as chemopreventive or anticancer agents. Full article

This study evaluated the sustainability of removing phenolic compounds from olive mill effluents using a nanobiochar synthesized from olive pomace. Catechol, tyrosol, hydroxytyrosol, and homovanillic alcohol were chosen as model pollutants due to their presence in agro-industrial wastewater. The surface morphology, elemental composition, crystallographic structure, functional groups, porosity, and thermal stability of the nanobiochar were investigated by SEM, EDX, XRD, FTIR, BET analysis, and TGA/DTA. The developed nanobiochar exhibited a predominantly amorphous carbon structure, enriched in carbon (85.6%), with localized graphitic domains. Its mesoporous architecture (S_BET = 15.478 m² g⁻¹; Dp = 2.14 nm) promotes accessibility to active sites, while its thermal stability confirmed its suitability for adsorption applications. In this batch adsorption study, the technological aspect considered is the influence of operating parameters on adsorption efficiency, using kinetic and equilibrium models. Pseudo-first-order and pseudo-second-order kinetic models, as well as Freundlich and Langmuir isotherms, were used to analyze the experimental data. The pseudo-second-order model proved to be the most suitable for describing adsorption, suggesting that the process is primarily dominated by chemisorption. Similarly, the Langmuir model gave the least satisfactory results regarding equilibrium data, indicating monolayer adsorption on homogeneous active sites. The adsorption capacity of phenolic compounds was variable. The highest adsorption capacities were observed for catechol (250 mg g⁻¹), tyrosol (19.23 mg g⁻¹), homovanillic alcohol (15.38 mg g⁻¹), and hydroxytyrosol (13.16 mg g⁻¹). The results of this research indicate that adsorption affinity depends on molecular structure and electronic properties. Furthermore, computer modeling based on molecular simulations and electronic descriptors was performed to explain the adsorption mechanism. Linear regression, principal component analysis, and elastic regression revealed strong correlations between adsorption parameters and molecular descriptors. These results demonstrate that olive pomace-based nanobiochar is an environmentally friendly adsorbent for the treatment of phenolic effluents, with adsorption primarily controlled by surface interactions. Full article

Objective: The COVID-19 pandemic has strained healthcare systems and has been associated with substantial morbidity and mortality. Severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2) enters host cells by binding to angiotensin-converting enzyme 2 (ACE2), implicating dysregulation of the renin–angiotensin system (RAS) in COVID-19 pathophysiology. Measurement of circulating RAS components, including ACE and ACE2, may therefore provide an insight into disease severity and underlying mechanisms. Subjects and Methods: In this retrospective cohort study, 224 adults with PCR-confirmed COVID-19 were stratified by World Health Organization disease-severity criteria into asymptomatic, mild, mild-pneumonia, severe, and critical groups. Plasma ACE and ACE2 concentrations were quantified by ELISA. Demographic, clinical, and laboratory data were extracted from electronic medical records. Results and Conclusions: Increasing disease severity was associated with higher mortality, elevated body mass index, and higher viral load estimates. Severe and critical illness was characterized by leukocytosis with neutrophilia, marked lymphopenia, anemia, elevated inflammatory and coagulation markers, renal dysfunction, and hypoalbuminemia. Plasma ACE2 levels declined progressively with increasing severity and were significantly lower in patients with mild-pneumonia, severe, or critical illness compared with asymptomatic or mild cases, showing a strong inverse correlation with severity. In contrast, plasma ACE levels increased significantly with disease severity. The resulting increase in the ACE/ACE2 ratio indicates a progressive shift toward the pro-inflammatory arm of the RAS, providing mechanistic insight into the COVID-19 pathophysiology. Full article

SiSn alloys have attracted growing interest for group-IV bandgap engineering, although their epitaxial growth remains challenging due to the extremely low equilibrium solubility of Sn in Si. In this work, fully strained (pseudomorphic) SiSn epitaxial layers were grown on Si (001) substrates by means of molecular beam epitaxy. A systematic investigation reveals a strong inverse correlation between growth temperature and Sn incorporation efficiency. Despite a constant Sn flux, the incorporated Sn composition decreases from 5.5% to 3.2% as the growth temperature increases, indicating a pronounced temperature dependence of Sn incorporation. Reflection high-energy electron diffraction indicates a gradual transition of the growth from two-dimensional to three-dimensional with increasing film thickness. Structural characterization by means of X-ray diffraction, atomic force microscopy, and transmission electron microscopy confirms the pseudomorphic growth and smooth surface morphology and reveals twins and stacking faults near the surface region. These results establish a quantitative reference for SiSn growth kinetics and provide guidance for future studies of SiSn and SiGeSn alloys in silicon-compatible electronic and optoelectronic applications. Full article

High-alkali coal can cause slagging and fouling and impact the operational lifespan of the boilers. Traditional single-indicator methods often yield inconsistent results when evaluating the slagging risk of high-alkali coal. In this study, six coal samples were selected and systematically analyzed for their slagging characteristics using scanning electron microscopy (SEM), X-ray fluorescence (XRF), X-ray diffraction (XRD), and ash morphology analysis. Furthermore, a comprehensive evaluation model was constructed by integrating the technique for order preference by similarity to ideal solution (TOPSIS) with the entropy weight method. Additionally, based on images of ash morphology, the fractal dimension (D) was introduced as a quantitative indicator to predict slagging tendency through crack characteristics. The results show that TF, ZD, and KB samples, which are rich in alkaline oxides (CaO, Fe₂O₃, Na₂O, K₂O), form low-melting-point eutectic silicates during combustion, resulting in significant melting and agglomeration with wide cracks between aggregates, indicating a strong slagging tendency. Their fractal dimensions (D) range from 1.81 to 1.92. In contrast, HM and WQ samples, dominated by SiO₂ and Al₂O₃, form high-melting-point mullite and quartz, showing loose ash morphology with uniformly distributed cracks and a weak slagging tendency, with D values of 1.68 and 1.75, respectively. A significant negative correlation was observed between D and the E-TOPSIS model (y = 3.54 − 1.72x). Therefore, fractal analysis allows for rapid assessment of slagging risk without the need for complex chemical testing. This study provides valuable insights for predicting the slagging tendency of high-alkali coal during combustion. Full article

Background: Pediatric respiratory infections represent a leading cause of emergency department (ED) visits and hospitalizations. Chest X-rays are frequently used in their diagnostic evaluation, despite guideline recommendations advocating restrictive imaging strategies, particularly in young children with uncomplicated disease. Excessive imaging raises concerns regarding cumulative radiation exposure and inefficient resource utilization. Objectives: To quantify potentially unnecessary chest radiography use in hospitalized pediatric patients with respiratory infections and to identify age-related and diagnostic patterns suitable for targeted imaging optimization interventions. Methods: We conducted a retrospective observational study analyzing pediatric patients presented to the ED of a tertiary county hospital in Romania over a period of 12 months. Data regarding respiratory diagnoses, hospitalization status, patient age, and chest radiography utilization were extracted from electronic medical records. Results: Among more than 26,000 pediatric emergency presentations, 4139 children required hospitalization, of whom 1212 were diagnosed with respiratory infections. A total of 3414 chest radiographs were performed, with the highest imaging burden observed in children aged 0–4 years. Repeated imaging was common in interstitial pneumonia, bronchiolitis, and bronchial hyperreactivity. A strong negative correlation was identified between patient age and imaging frequency (r = −0.70, p < 0.001). Conclusions: Thoracic radiographs are disproportionately used in young children with respiratory infections, particularly in conditions with limited imaging indications. These findings provide an essential baseline for the development of targeted quality improvement interventions aimed at reducing unnecessary pediatric imaging. Full article

Protein-based hydrogels composed of gelatin, whey and glycerol were functionalized with red cabbage extract (RCE) to develop natural colorimetric pH sensors for intelligent food packaging. Structural analysis by X-ray diffraction (XRD) and scanning electron microscopy (SEM) revealed amorphous, hierarchically organized networks where RCE molecules interact with protein chains. The resulting microstructure, consisting of compact surface domains and a porous internal network, may regulate the diffusion of volatile amines into the hydrogel matrix, enabling gradual and stable pH-dependent color transitions. The resulting biocomposite hydrogel exhibited a stable and time-resolved optical response to meat spoilage, correlating structural relaxation with colorimetric sensitivity. Color difference values (ΔE₀₀) calculated based on recorded images indicated strong chromatic changes in the presence of spoilage-related volatiles. Under refrigeration, ΔE₀₀ remained below five, suggesting negligible color shifts. At room temperature, ΔE₀₀ exceeded 20 after 48 h, confirming significant anthocyanin transformation linked to increased alkalinity (pH 7.2–7.5). A positive correlation between ΔE₀₀ and pH was observed, highlighting the hydrogel’s high sensitivity to environmental changes. These findings confirm the potential of RCE-loaded hydrogels as eco-friendly, visual freshness indicators suitable for intelligent packaging applications. The hydrogel films demonstrated a distinct color transition within the pH range of 5.75–7.5, corresponding to the freshness variation interval of chicken meat. Full article

Grapevine trunk diseases, particularly those caused by Neofusicoccum parvum, represent a major threat to vineyard productivity and are increasingly difficult to control with conventional fungicides. Green synthesis of silver nanoparticles (AgNPs) using biocontrol fungi offers a promising alternative, but the factors governing the efficiency and bioactivity of biogenic nanoparticles remain poorly understood. Here, three Trichoderma species (T. harzianum, T. asperellum and T. virens) were evaluated as biological nanofactories for AgNP production. Cell-free fungal filtrates were used to synthesize AgNPs, which were characterized by UV–visible spectrophotometry, Dynamic Light Scattering (DLS) and transmission electron microscopy, while fungal redox metabolism was assessed using DPPH (2,2-diphenyl-1-picrylhydrazyl) radical scavenging assays and HPLC profiling of extracellular metabolites. AgNPs were tested against two isolates of N. parvum in vitro. The Trichoderma strains differed markedly in nanoparticle yield, size and antifungal activity, with T. harzianum T0 producing the highest amounts of small, well-dispersed AgNPs that exerted a strong fungistatic effect on N. parvum. Nanoparticle production correlated with antioxidant capacity and the abundance of redox-active metabolites. Integration of these parameters into a Fungal Nanofactory Efficiency Index (FNEI) revealed that nanoparticle bioactivity depends on both dose and biological origin. These results demonstrate that fungal metabolism is a key determinant of biogenic nanoparticle performance and identify Trichoderma as a platform for sustainable nanotechnology-based control of grapevine trunk pathogens. Full article

Atomic charges are widely used to analyze molecular electronic structure and substituent effects, yet their numerical values and interpretations are inherently dependent on the adopted density partitioning scheme. Here, we adapt the Equivariant Atomic Contribution framework to molecular systems (EAC-qm), enabling prediction of atom-resolved continuous charge densities from which atomic charges are obtained as spatial moments. The predicted densities reproduce reference density functional theory results with high accuracy and preserve global charge conservation. To assess chemical interpretability, we examine charge responses in monosubstituted aromatic systems using Hammett substituent constants as external empirical references. Atomic charges derived from EAC-qm exhibit a strong linear association with Hammett parameters, compared with values obtained from traditional density partitioning approaches applied to the same electronic structures. These correlations indicate that density-derived charges respond systematically to established substituent electronic trends. Beyond scalar charges, atom-resolved dipole moments can be evaluated as first-order moments of the same continuous density representation. Illustrative examples for formaldehyde (H₂CO) and formamide (HCONH₂) show that local dipole vectors provide directional information about intra-atomic polarization that is not captured by point-charge models. Overall, the results suggest that machine-learned continuous electron densities provide a representation-consistent basis for constructing atom-centered electronic descriptors with chemical interpretability. Full article

Light availability drives Stevia rebaudiana productivity, yet how incident radiation interacts with genotype and site under tropical field conditions remains unclear. We evaluated four genotypes (L020, L102, L082, and ‘Morita II’) across three Caribbean locations in Colombia under two contrasting light levels (600 vs. 1800 μmol photons m⁻² s⁻¹) using a split-plot randomised complete block design with four replicates. Incident photosynthetic photon flux density (PPFD) was logged and, at 85 days after transplanting (DAT), net CO₂ assimilation, stomatal conductance, transpiration, and intercellular CO₂ concentration were measured alongside light-adapted chlorophyll fluorescence parameters, including the effective quantum yield of photosystem II (ΦPSII), the maximum efficiency of PSII in the light (Fv′/Fm′), photochemical quenching (qP), and electron transport rate (ETR); biomass and leaf yield were quantified at harvest. Data were analysed using factorial analysis of variance (ANOVA) and complementary multivariate approaches, including Pearson correlation analysis and principal component analysis (PCA). Radiation responses were strongly site-dependent: under 1800 μmol photons m⁻² s⁻¹, net CO₂ assimilation increased by 90.2% at El Carmen de Bolívar and 21.5% at Polonuevo but decreased by 36.4% at Montería. Leaf yield was highest in El Carmen de Bolívar (1951.46 ± 182.03 kg ha⁻¹), followed by Montería (1510.94 ± 173.75 kg ha⁻¹) and Polonuevo (576.31 ± 42.36 kg ha⁻¹). Genotype rankings shifted with environment and radiation, with L102 reaching 3256.25 ± 126.39 kg ha⁻¹ under direct radiation in El Carmen de Bolívar and ‘Morita II’ showing strong responsiveness in Montería. These results demonstrate that photosynthetic plasticity and leaf yield in S. rebaudiana depend on genotype × radiation × environment interactions, supporting location-tailored radiation management combined with targeted genotype deployment. Full article

Silicon carbide (SiC) is the leading wide bandgap semiconductor for high-power and high-temperature electronics, but the high defect density still limits device performance. This study investigates how inclusions, Basal Plane Dislocations (BPDs), and Threading Screw Dislocations (TSDs) in 4H-SiC substrates affect epitaxial defect formation. Twenty 200 mm SiC wafers were analyzed after epitaxial growth in two industrial Chemical Vapor Deposition (CVD) reactors, one using Trichlorosilane/Ethylene (Reactor A) and the other Silane/Propane (Reactor B). Defects were characterized using Candela (KLA), Altair (KLA), XRTmicron LAB (Rigaku), SICA (Lasertec), and Crossbeam (ZEISS) dual-beam SEM system. Statistical correlation showed that the conversion rate of embedded particles decreases with particle depth and increases with particle size. Reactor A exhibited lower propagation rates, indicating better suppression of substrate-related defects. SEM/FIB-EDX analyses suggested that carbon inclusions generate pits while metallic inclusions induce triangular defects. Dislocation analysis confirmed a strong correlation between TSDs and BPDs with carrots and triangular defects. BPD conversion rates were estimated at about 98.3% (Reactor A) and 99.8% (Reactor B). These results emphasize the importance of substrate quality and buffer layer optimization to minimize defect propagation. Full article

Human activities significantly influence the risk levels of natural disasters, with the construction industry contributing heavily to waste production and resource depletion as the global population grows and housing demand rises. This research seeks to mitigate some of these impacts. To reduce the demand for natural aggregates, compressed earth blocks (CEBs) were formulated using recycled waste materials—specifically crushed concrete and glass sand—stabilized with cement. The resulting blocks exhibited physical, mechanical, and thermal properties that position them as viable candidates for construction purposes. Investigating the microstructure of these masonry units and its correlation with their macroscopic properties provides the technical foundation necessary for the building industry to adopt them in sustainable architecture for hot and humid climates. Methodologies including thermogravimetric analysis (TGA), scanning electron microscopy (SEM), energy-dispersive spectroscopy (EDS), and SEM image analysis (SEM-IA) demonstrated strong correlations across the 12 formulations (four matrices at three cement concentrations each). For instance, matrices with 15% cement by weight—which achieved compressive strengths between 6.2 and 7.3 MPa—showed greater mass loss associated with intralayer water and hydration products, a reduction in both porosity and the interfacial transition zone (ITZ), and higher concentrations of silica and calcium. Full article