Search Results (30,753)

The interaction between water and metallic interfaces is crucial in many fields, and accurate modeling requires good parametrizations using reference data. In classical molecular dynamics (MD), an important part of this interaction is described using the Lennard–Jones (LJ) potential. However, previously reported LJ parameters are not always optimal for capturing the metal/water interactions observed in ab initio descriptions such as density functional theory (DFT). Therefore, well-tailored LJ parameters are necessary to improve the description of water structuring metals in classical MD. The usual route for obtaining LJ parameters involves energetic analysis, where the energies of various structures are obtained via DFT calculations and then matched with the energies obtained using the LJ potentials by varying the sigma/epsilon parameters. Here, we show a different approach to fit LJ parameters for metal/water interactions, based on structural analysis. We report several classical MD simulations for gold/water, varying the sigma/epsilon parameters, comparing the resulting water structuring with that obtained using DFT. Additionally, we test these parameters in quantum mechanics/molecular mechanics (QM/MM) MD simulations, where electrostatic interactions are enabled. Our results demonstrate that the proposed approach can improve the LJ parameters reported in the literature and potentially develop parameters for more complex systems where the water structure above metallic surfaces plays a significant role. Finally, within this proposed approach, the water density profile obtained in hybrid QM/MM calculations, where water is treated as MM at a substantially reduced cost, closely matches the description it would have if treated as QM. Full article

Willows (genus Salix) are versatile plants with applications in construction, medicine, and biomass fuel in North America. Advances in breeding have improved willow clones for higher yields and pest resistance, but the chemical content and distribution across different plant parts remain poorly understood. This study examined the variation in chemical elements (carbon, hydrogen, nitrogen, sulfur, chlorine, and ash) across six willow clones (India, Jorr, Olof, Otisco, Preble, and Tora) and three tissue types (wood, bark, twigs). We also compared freeze-drying and oven-drying methods to assess their impact on chemical content. Freeze-dried samples generally exhibited higher carbon and hydrogen concentrations than oven-dried samples, with statistically significant differences primarily observed for carbon, while nitrogen showed no overall significant difference between drying methods. Chemical composition varied among clones, although no single clone consistently dominated across all chemical parameters. In contrast, pronounced tissue-type differences were observed: bark had higher nitrogen, carbon, sulfur, chlorine, and ash contents, whereas wood exhibited relatively higher hydrogen concentrations, with twigs showing intermediate values. These findings suggest that accounting for tissue-specific chemical differences can improve the selection and utilization of willow biomass and increase the accuracy of ecological assessments, including carbon storage estimates. The findings of this study indicate that oven-drying should remain in use within the bioenergy sector, whereas freeze-drying ought to become the preferred standard for carbon-accounting protocols. Full article

This study shows an optimal model to estimate the minimum area in contact with the soil for an EIF (elliptical isolated footing), assuming that the partially compressed area, that is, part of the surface below the base in contact with the ground, is compressed, and the other part is not compressed (the pressure of the ground is linear). There are works that show the minimum area for an elliptical isolated footing, but the surface below the base in contact with the ground is fully compressed. The model is developed by integration to determine the equations of the axial load and the two moments (X and Y axes) for the two cases. Two numerical studies are presented: Study 1 considers that the axial load varies, and the moments are equal and remain constant; Study 2 considers that the axial load varies, and the moments are different and remain constant. Two comparisons are also made with the model proposed by other authors (fully compressed area) and the new model (partially compressed area): In the first study, it is assumed that axial load and moment about the X-axis remain constant and moment about the Y-axis is variable; in the second study, it is assumed that the two moments remain constant and the axial load is variable. The results show that significant savings of up to 59.30% can be achieved in the first study and up to 65.67% in the second study in the area of contact with the ground. Another comparison is made between rectangular isolated footings and EIFs; the results indicate that savings of up to 63.18% can be achieved using EIFs. Therefore, this article will be of great help to specialists in foundation engineering. Full article

Mental disorders and impairments are part of the occupational risk for emergency personnel. This study examines the impact of a deadly knife attack on police officers’ mental health. Aims: We hypothesized that police officers who knew the deceased team member would report higher levels of psychological distress compared to those who did not, regardless of the deployment status. Methods: Six months after a fatal knife attack in which a police officer was killed, a total of N = 254 officers participated in the study. Of these, n = 115 reported knowing the victim personally, n = 126 did not (n = 78 deployed; n = 176 not deployed), while n = five did not provide any information. Posttraumatic stress disorder (PTSD), posttraumatic stress symptoms (PTSS), anger and adverse childhood experiences (ACEs) were assessed using questionnaires. Chi-square tests examined group differences in probable PTSD prevalence; t-tests assessed differences in anger and Posttraumatic Stress Disorder Checklist for DSM-5 (Diagnostic and Statistical Manual of Mental Disorders, Fifth Edition; DSM-5; PCL-5) symptom scores. Linear regression analyses tested deployment, acquaintance with the victim, gender, and childhood emotional neglect as predictors. Results: Police officers who personally knew the deceased colleague exhibited significantly higher PTSS scores. In addition, the deployed group showed significantly higher trait anger than the non-deployed. Acquaintance with the victim and emotional neglect in childhood were significantly related to negative cognitions, whereas deployment to the knife attack or gender were not. Discussion: Police officers with a personal connection to the deceased showed significantly higher mental health impact than those with direct exposure alone, placing them in a higher-risk group due to increased exposure to feelings of guilt and shame due to their professional role. Police officers who were emotionally neglected in their childhood may be more prone to negative cognitions in adulthood, when faced with critical events. These results underline the importance of addressing risk factors in both pre-deployment training and post-event debriefing, especially with regard to anger management after major critical incidents. Full article

This study investigates the state of the art related to the computational methods for solar cells. Numerical modeling is a basic pillar that is used to ensure the robust design of any device. In this paper, the results of a detailed science mapping-based analysis on the publications that focus on the “numerical modelling of solar cells” are presented. The query was conducted on the Web of Science for 2014–2024, and a subsequent filtering was performed. The results of this analysis provided the answers to the five research questions posed. The paper has been divided into two parts. In the first part, the literature search began with a broad examination, and 3259 studies were included in the analysis. To present the results in a visual form, graphs created using VOS viewer software have been used to identify the pattern of co-authorship, the geographical distribution of the authors, and the keywords most frequently used. In the second part, the analysis focused on three main aspects: (i) the influence of absorber layer thickness on optical absorption and device efficiency, (ii) the role of different ETL/HTL materials in charge transport, and (iii) the effect of illumination conditions on carrier dynamics and photovoltaic performance. By integrating the results across these dimensions, the study provides a comprehensive understanding of how these parameters collectively determine the efficiency and reliability of perovskite solar cells. Full article

Hypoxia–ischemia (HI)-related brain injury impacts millions of neonates worldwide. Male neonates are two times more susceptible to developing HI. We have previously reported that the administration of the neurotrophin receptor tyrosine kinase B (TrkB) agonist 7,8-dihydroxyflavone (DHF) following neonatal HI increases hippocampal TrkB phosphorylation and improves hippocampal-dependent learning and memory in early adult life only in females. We hypothesize that sex differences in HI outcomes are due to alterations in neonatal hippocampal steroid content, mainly the neural testosterone. At postnatal day 9, C57BL/6J mice underwent sham and Vannucci’s HI surgeries and were treated either with DHF or vehicle control. Hippocampi and plasma were collected on days 1 and 3 post-HI and liquid chromatography tandem mass spectrometry was used to determine the testosterone (T), estradiol (E₂), progesterone (P₄), and corticosterone (CORT) contents in these samples. All hippocampal steroid contents were at least 10-fold higher than in plasma, suggesting neural synthesis. Males had higher hippocampal T content than females at 3 days post-HI. Treatment with DHF reduced T in the female hippocampi at 3 days post-HI, but not in males. These findings suggest that the neuroprotective effect of DHF in females may be mediated, at least in part, through the reduction in hippocampal T following HI. Full article

Product placement has become an integral part of contemporary marketing communication, aiming to influence consumer attitudes and purchasing behaviour through subtle brand exposure in audiovisual media. Despite its growing prevalence, the effectiveness of product placement in shaping purchase intentions remains influenced by various demographic and behavioural factors. This study examines how demographic and economic factors jointly shape consumer responses to product placement and identifies the key determinants of consumers’ likelihood of purchasing products featured in audiovisual media. Data for the study were collected through a questionnaire survey and analysed using a combination of non-parametric subgroup tests, contingency-based association analysis, and machine-learning classification methods to assess both marginal group differences and multivariate interaction patterns. In addition to inferential testing, predictive models were developed using CART and alternative modelling techniques to verify the robustness of the identified predictors across analytical frameworks. The results reveal statistically significant generational and economic heterogeneity in awareness of product placement and purchase probability, highlighting the dominant role of age in shaping purchasing behaviour. The findings contribute to a deeper understanding of behavioural segmentation in audiovisual marketing and provide insights for optimising marketing communication strategies within audiovisual content. Full article

A stability analysis of linear discrete-time neutral systems with both discrete and distributed delays is examined. To address this problem with accuracy, Lyapunov–Krasovskii candidates (LKCs) are formulated by heterogeneously splitting the whole delay interval into various parts; then, each part is assigned functionals with different weighting matrices. Then, new stability criteria are established and expressed in the form of linear matrix inequalities (LMIs) by combining a delay decomposition approach with an auxiliary function-based summation inequality method. These criteria provide a computationally efficient framework. Finally, several numerical examples are presented to confirm the validity and expanded feasibility region of our results when compared to existing approaches. Full article

With the continuous expansion of high-density urban forms, residents’ opportunities for daily contact with natural environments have been increasingly reduced, making the equity of urban green space allocation a critical challenge for sustainable urban development. Existing studies have largely focused on green space quantity or accessibility at single time points, lacking systematic investigations into the spatiotemporal evolution of green space exposure (GSE) and its equity from the perspective of residents’ actual environmental experiences. GSE refers to the integrated level of residents’ contact with urban green spaces during daily activities across multiple dimensions, including visual exposure, physical accessibility, and spatial distribution, emphasizing the relationship between green space provision and lived environmental experience. Based on this framework, this study takes the central urban area of Hangzhou as the study area and integrates multi-temporal remote sensing imagery with large-scale street view data. A deep learning–based approach is developed to identify green space exposure, combined with spatial statistical methods and equity measurement models to systematically analyze the spatiotemporal patterns and evolution of GSE and its equity from 2013 to 2023. The results show that (1) GSE in Hangzhou increased significantly over the study period, with accessibility exhibiting the most pronounced improvement. However, these improvements were mainly concentrated in peripheral areas, while changes in the urban core remained relatively limited, revealing clear spatial heterogeneity. (2) Although overall GSE equity showed a gradual improvement, pronounced mismatches between low exposure and high demand persisted in densely populated areas, particularly in older urban districts and parts of newly developed residential areas. (3) The spatial patterns and evolutionary trajectories of equity varied significantly across different GSE dimensions. Composite inequity characterized by “low visibility–low accessibility” formed stable clusters within the urban core. This study further explores the mechanisms underlying green space exposure inequity from the perspectives of urban renewal patterns, land-use intensity, and population concentration. By constructing a multi-dimensional and temporally explicit analytical framework for assessing GSE equity, this research provides empirical evidence and decision-making references for refined green space management and inclusive, sustainable urban planning in high-density cities. Full article

Intensive agriculture, ecosystem degradation, and declining soil quality highlight the urgent need for sustainable land use strategies. The cultivation of short-rotation woody crops (SRC), combined with fertilization using sewage sludge digestate (SSD), offers a promising approach to recycle nutrient-rich waste and promote soil organic carbon (SOC) accumulation. This study evaluated SOC concentrations, stocks and their spatial distribution in the 0–20 cm soil layer under SRC cultivation, with and without SSD fertilization, across contrasting soil types in Eastern Lithuania. The investigated soils included mineral (Luvisols (LV), Retisols (RT), Planosols (PL), Arenosols (AR)), organo-mineral (Gleysols (GL)), and organic soils (Histosols (HS)), representing textures from sand to peat and classified according to the World Reference Base for Soil Resources (WRB). Part I assessed baseline SOC variability in unproductive areas planted with hybrid poplars (Populus spp.) and hybrid aspen (Populus tremula × P. tremuloides) up to 20 years old. Part II examined SOC changes in three SRC fields of different ages (3–10 years), including unfertilized and SSD-fertilized stands. SOC concentrations increased consistently from mineral (1.14–1.80%) to organo-mineral (2.13–3.20%) and organic soils (6.37–17.53%). Heavier-textured soils accumulated more SOC than lighter soils, showing a strong positive correlation between SOC and soil texture (r = 0.82, p ≤ 0.01). SRC cultivation increased SOC across all soil types, while SSD fertilization further enhanced accumulation, with fertilized fields showing SOC increases of 0.50–1.07 percentage points and carbon stocks by 18.8–41.7 t ha⁻¹, compared with smaller increases in unfertilized fields. Spatial visualization of SOC further highlighted long-term accumulation patterns across soil types, confirming the trends observed under SRC cultivation and SSD fertilization. Full article

Lithium-ion batteries are the most widely used electrochemical energy storage technology due to their excellent performance. They play a crucial role in enabling the widespread adoption of sustainable transportation and renewable energy storage. Comprehensive battery monitoring, encompassing both performance and safety aspects, presents various challenges. Generally, this task is handled by a battery management system (BMS). Therefore, this paper provides a brief introduction to the key battery state parameters, such as the state of charge (SOC), state of health (SOH), and state of power (SOP). Subsequently, after a brief overview of BMS structural and software architectures, this work focuses on a detailed description of equivalent circuit models (ECMs) and artificial neural networks (ANNs), which represent part of the modeling approaches available in the literature, providing a characterization of the complex and nonlinear dynamics underlying lithium-ion batteries. These approaches are systematically evaluated, including hybrid methods to highlight their respective advantages, limitations, and suitability for different BMS functionalities. Full article

Biochar is known to enhance soil potassium (K) availability and promote plant K uptake; however, its influence on the transformation pathways of fertilizer potassium and the mechanisms regulating crop potassium accumulation remains insufficiently understood. This study conducted a pot experiment using three soil types—Albic, Brown, and Sandy soils—with different biochar application rates (0, 10, and 20 g·kg⁻¹) in combination with potassium fertilizer, to systematically evaluate the regulation of soil K forms, K fertilizer transformation rates, K use efficiency, and K uptake and accumulation in soybeans. The results demonstrated that the combined application of biochar and K fertilizer significantly increased the contents of available, water-soluble, exchangeable, and non-exchangeable K across all three soils. At the highest biochar application rate (20 g·kg⁻¹), available K increased by 15.37%, 16.78%, and 11.77% in the Albic, Sandy, and Brown soils, respectively, compared to the control. Furthermore, biochar altered the transformation pathways of fertilizer K; it consistently reduced the conversion rate of fertilizer K into exchangeable K across all soils, redirecting it toward the water-soluble and non-exchangeable K pools, thus functioning as a potassium “scheduling center”. Adsorption–desorption experiments revealed that biochar exhibits a strong multilayer adsorption capacity for K ions, with most of the adsorbed K not easily desorbed, providing mechanistic support for the observed shift in transformation pathways. In terms of K use efficiency, biochar reduced the K of agronomic efficiency (KAE) due to a “dilution effect” from its inherent K content. Under the high application rate (20 g·kg⁻¹), the KAE decreased by 11.79% in Albic soil, 88.48% in Sandy soil, and 71.73% in Brown soil, while significantly increasing the partial factor productivity of K (PFPK) and apparent recovery efficiency of K (AREK). Ultimately, the co-application of biochar and K fertilizer significantly enhanced total K accumulation and seed yield in soybeans by increasing K concentrations in various plant parts and promoting dry matter accumulation. At the biochar application rate of 20 g·kg⁻¹, the potassium accumulation and soybean yield under biochar treatment reached maximum increases of 70.77% (in Brown soil) and 42.63% (in Albic soil), respectively. This study demonstrates that biochar can synergistically reduce potassium (K) leaching and improve fertilizer use efficiency by regulating K transformation pathways. This provides a practical guideline for utilizing biochar as a dual-function amendment, which acts as both a supplemental K source and a soil conditioner, thereby supporting the development of more sustainable potassium management practices in diverse cropping systems. Full article

The escalating threat of antibiotic resistance, particularly from Staphylococcus aureus (S. aureus), has become a critical challenge in both public health and animal husbandry. The extensive use of conventional antibiotics in livestock production accelerates the emergence of resistant strains, heightening risks to food safety and human health. Although plant-derived bioactive compounds are increasingly recognized as promising alternatives to synthetic antimicrobials, the mechanisms underlying their efficacy—and the potential for synergistic action among different plant parts—remain poorly understood. In particular, the antibacterial interactions among extracts from different tissues of Cyperus esculentus L. (C. esculentus), a plant rich in flavonoids and phenolics, have yet to be systematically evaluated. Here, we investigated the antibacterial properties and mechanisms of ethanol extracts from the tubers, stems–leaves and their mixture of C. esculentus against S. aureus. Using Oxford cup diffusion assays, scanning electron microscopy (SEM), bacterial growth kinetics, and untargeted metabolomics, we assessed both phenotypic inhibition and metabolic disruption. The mixed extract exhibited the strongest antibacterial effect, producing a 26.15 mm inhibition zone—approximately 7% greater than that of single-part extracts—and induced cell wall rupture and disintegration as observed by SEM. Growth curve analyses revealed time-dependent bacterial suppression, while metabolomic profiling identified 845 differential metabolites, indicating disturbances in amino acid, lipid, and nucleotide metabolism. Flavonoids such as acacetin, diosmetin, naringenin, and silybin A were identified as principal active compounds contributing to these effects. Full article

Background/Objective: The risk of bleeding is part of blood flow pathophysiology in diabetes mellitus (DM), and there may be potential for the relationship between blood cell indices and estimated whole blood viscosity (eWBV) in DM. However, red blood cell (RBC) indices, platelet ratios, and lymphocyte ratios have been part of routine haematology tests in clinical medicine including diabetes management. This study investigated two research questions. Firstly, how does eWBV correlate with RBC indices, platelet ratios, and lymphocyte ratios? Secondly, which parameters of RBC in routine full blood count (FBC) correlate more with glycated haemoglobin (HbA1c) changes? Methods: This was a laboratory-based clinical observational cohort study using secondary data from ongoing research. Data collected included FBC and biochemistry (HbA1c and serum protein level). Dependent variables were platelet and lymphocyte ratios as well as eWBV. Results: Averages for all parameters in the cross-sectional data were within normal range, except high HbA1c (7.67%) and marginally high monocyte-to-lymphocyte ratio. In the periodic cohort analysis, only RBC distribution width showed a significant difference (p < 0.04) between cohort groups, but least correlated with HbA1c changes. Further analysis for correlations among change scores showed that RBC had the strongest positive linearity for HbA1c (r = 0.30) and among the top three for eWBV (r = 0.54), while mean cell volume (MCV) has the strongest inverse for HbA1c (r = −0.47). Conclusions: The ongoing clinical use of RBC variables is superior to profiles of platelet and/or lymphocyte ratios in assessing the potential risk of bleeding (i.e., hypo-viscosity) in diabetes. Full article

Background/Objective: Ketorolac is an effective alternative and addition to opioids for postoperative pain control; however, there is concern of perioperative bleeding risk with its use. Within gynecology, this risk has not yet been explored in the context of hysterectomy. This study aimed to evaluate the risk of postoperative bleeding complications with ketorolac administration in the context of hysterectomy. Methods: This was a retrospective cohort study that included all patients who underwent hysterectomy for benign indications between 2015 and 2024 at a quaternary care academic hospital. Inclusion criteria were any type of hysterectomy during the study period, while exclusion criteria were malignancy and peripartum status. Complication data for up to thirty days post operation were collected. Multivariable regression analysis, including age, American Society of Anesthesiology category, use of celecoxib before surgery, anticoagulant treatment, uterus size, surgical approach, increased surgical complexity, and lysis of adhesions, was performed to identify the adjusted odds of postoperative bleeding complications. The primary outcome was a composite of any postoperative bleeding complications by use of postoperative ketorolac, including postoperative transfusion, readmission, or reoperation for bleeding. Results: In total, 4236 patients underwent hysterectomy for benign indications during our study period, of which 76% (n = 3236) received ketorolac postoperatively. The composite postoperative bleeding rate was lower in the ketorolac group (2.1% vs. 4.1%, p = 0.001). There was no association between ketorolac use and risk of postoperative bleeding in multivariable regression analysis (aOR 1.02, 95% CI 0.36–2.88). There was no difference in overall intraoperative or perioperative complications (p = 0.070 for both). Major perioperative complications were less likely in the ketorolac group (p = 0.046). Additionally, there were no differences in postoperative complications except for ileus, which was less likely in the ketorolac group (p = 0.034). Conclusions: Ketorolac administration was not associated with a higher risk of bleeding complications after hysterectomy, including when celecoxib was used preoperatively as part of an enhanced recovery protocol. It may safely be administered as an opioid-sparing pain medication in this setting. Full article