Search Results (5,545)

In this study, we present a comprehensive theoretical analysis of modifications in the physical and chemical properties of MoSe₂ upon the introduction of substitutional transition metal impurities, specifically, Ti, V, Cr, Fe, Co, Ni, Cu, W, Pd, and Pt. Wet systematically calculated the adsorption enthalpies for various representative analytes, including O₂, H₂, CO, CO₂, H₂O, NO₂, formaldehyde, and ethanol, and further evaluated their free energies across a range of temperatures. By employing the formula for probabilities, we accounted for the competition among molecules for active adsorption sites during simultaneous adsorption events. Our findings underscore the importance of integrating temperature effects and competitive adsorption dynamics to predict the performance of highly selective sensors accurately. Additionally, we investigated the influence of temperature and analyte concentration on sensor performance by analyzing the saturation of active sites for specific scenarios using Langmuir sorption theory. Building on our calculated adsorption energies, we screened the catalytic potential of doped MoSe₂ for CO₂-to-methanol conversion reactions. This paper also examines the correlations between the electronic structure of active sites and their associated sensing and catalytic capabilities, offering insights that can inform the design of advanced materials for sensors and catalytic applications. Full article

The ecological rice–eel co-culture system is not only beneficial for enhancing productivity and sustainability in agriculture but also plays a crucial role in promoting environmental health. In the present study, based on the long-term positioning trial of the rice–eel co-culture system that began in 2016 and was sampled in 2023, the effects of reduced nitrogen fertilizer application on soil physico-chemical properties and the bacterial community were investigated. Treatments included a conventional regular fertilization treatment (RT), rice–eel co-culture system regular fertilization (IT), and nitrogen-reduction 10%, 30%, and 50% fertilization treatments (IT90, IT70, and IT50). Our research demonstrated the following: (1) Compared to RT, IT significantly increased soil water-stable macroaggregates (R0.25), mean weight diameter (MWD), geometric mean diameter (GMD), and available phosphorus content, with the increases of 15.66%, 25.49%, 36.00%, and 18.42%, respectively. Among the nitrogen-reduction fertilization treatments, IT90 showed the most significant effect. Compared to IT, IT90 significantly increased R0.25, MWD, GMD, and available nitrogen content, with increases of 4.4%, 7.81%, 8.82%, and 28.89%, respectively. (2) Compared to RT, at the phylum level, the diversity of Chloroflexi was significantly increased under IT and IT50, and the diversity of Gemmatimonadota was significantly increased under IT90, IT70, and IT50. The diversity of Acidobacteriota was significantly higher in IT90 and IT70 compared to IT. It was shown that the rice–eel co-culture system and nitrogen fertilizer reduction could effectively improve the degradation capacity of organic matter and promote soil nitrogen cycling. In addition, redundancy analysis (RDA) identified total phosphorus, total nitrogen, and available nitrogen (p = 0.007) as the three most important environmental factors driving changes in the bacterial community. (3) The functional prediction analysis of soil microbiota showed that, compared to RT, the diversity of pathways related to biosynthesis (carbohydrate biosynthesis and cell structure biosynthesis) and metabolism (L-glutamate and L-glutamine biosynthesis) was significantly higher under IT70, IT90, IT, and IT50 (in descending order). However, the diversity of pathways associated with degradation/utilization/assimilation (secondary metabolite degradation and amine and polyamine degradation) was significantly lower under all the rice–eel co-culture treatments. In conclusion, the rice–eel co-culture system improved soil physicochemical properties and the soil microbial environment compared with conventional planting, and the best soil improvement was achieved with 10% less N fertilizer application. Full article

The Caco-2 in vitro model of the intestinal barrier is a well-established system for the investigation of the intestinal fate of orally ingested chemicals and drugs, and it has been used for over ten years by pharmaceutical industries as a model for absorption in preclinical studies. The Caco-2 model shows a fair correlation with in vivo drug absorption, though some inherent biases remain unresolved. Its main limitation lies in the lack of structural complexity, as it does not replicate the diverse cell types and mucus layer present in the human intestinal epithelium. Consequently, the development of advanced in vitro models of the intestinal barrier, that more structurally resemble the human intestinal epithelium physiology, has increased the potential applications of these models. Recently, Caco-2-based advanced intestinal models have proven effective in predicting nanomaterial uptake and transport across the intestinal barrier. The aim of this review is to provide a state-of-the-art of human in vitro intestinal barrier models for the study of translocation/uptake of nanoparticles relevant for oral exposure, including inorganic nanomaterials, micro/nano plastic, and fiber nanomaterials. The main effects of the above-mentioned nanomaterials on the intestinal barrier are also reported. Full article

The article presents a comprehensive review of key issues and challenges related to enhancing the durability of hot forging tools. It discusses modern strategies aimed at increasing tool life, including modifications to tool materials, heat treatment, surface engineering, tool and die design, die geometry, tribological conditions, and lubrication. The review is based on extensive literature data, including recent publications and the authors’ own research, which has been implemented under industrial conditions at the modern forging facility in Forge Plant “Glinik” (Poland). The study introduces original design and technological solutions, such as an innovative concept for manufacturing forging dies from alloy structural steels with welded impressions, replacing traditional hot-work tool steel dies. It also proposes a zonal hardfacing approach, which involves applying welds with different chemical compositions to specific surface zones of the die impressions, selected according to the dominant wear mechanisms in each zone. General guidelines for selecting hardfacing material compositions are also provided. Additionally, the article presents technological processes for die production and regeneration. The importance and application of computer simulations of forging processes are emphasized, particularly in predicting wear mechanisms and intensity, as well as in optimizing tool and forging geometry. Full article

Emerging and persistent contaminants (EPCs) were detected at high concentrations in Chiang Mai’s Mae Kha Canal, identifying urban waterways as important sources of pollution in the Ping River system in northern Thailand. Maximum levels of metformin (20,000 ng/L), fexofenadine (15,900 ng/L), gabapentin (12,300 ng/L), sucralose (38,000 ng/L), and acesulfame (23,000 ng/L) point to inadequately treated wastewater as a plausible contributor. Downstream enrichment patterns relative to upstream sites highlight the cumulative impact of urban runoff. Five compounds—acesulfame, gemfibrozil, fexofenadine, TBEP, and caffeine—consistently emerged as reliable tracers of urban wastewater, forming a distinct chemical fingerprint of the riverine exposome. Median EPC concentrations were highest in Mae Kha, lower in other urban canals, and declined with distance from the city, reflecting spatial gradients in urban density and pollution intensity. Although most detected concentrations fell below predicted no-effect thresholds, ibuprofen frequently approached or exceeded ecotoxicological benchmarks and may represent a compound of ecological concern. Non-targeted analysis revealed a broader “chemical cocktail” of unregulated substances—illustrating a witches’ brew of pollution that likely escapes standard monitoring efforts. These findings demonstrate the utility of wide-scope surveillance for identifying key compounds, contamination hotspots, and spatial gradients in mixed-use watersheds. They also highlight the need for integrated, long-term monitoring strategies that address diffuse, compound mixtures to safeguard freshwater ecosystems in rapidly urbanizing regions. Full article

As typical environmental hormones, endocrine-disrupting chemicals (EDCs) have become a global environmental health issue of high concern due to their property of interfering with the endocrine systems of organisms. As a commonly used substitute for bisphenol A (BPA), bisphenol E (BPE) has been frequently detected in environmental matrices such as soil and water in recent years. Existing research has unveiled the developmental and reproductive toxicity of BPE; however, only one in vitro cellular experiment has preliminarily indicated potential neurotoxic risks, with its underlying mechanisms remaining largely unelucidated in the current literature. Potential toxic mechanisms and action targets of BPE were predicted using the zebrafish model via network toxicology and molecular docking, with RT-qPCRs being simultaneously applied to uncover neurotoxic effects and associated mechanisms of BPE. A significant decrease (p < 0.05) in the frequency of embryonic spontaneous movements was observed in zebrafish at exposure concentrations ≥ 0.01 mg/L. At 72 hpf and 144 hpf, the larval body length began to shorten significantly from 0.1 mg/L to 1 mg/L, respectively (p < 0.01), accompanied by a reduced neuronal fluorescence intensity and a shortened neural axon length (p < 0.01). By 144 hpf, the motor behavior in zebrafish larvae was inhibited. Through network toxicology and molecular docking, HSP90AB1 was identified as the core target, with the cGMP/PKG signaling pathway determined to be the primary route through which BPE induces neurotoxicity in zebrafish larvae. BPE induces neuronal apoptosis and disrupts neurodevelopment by inhibiting the cGMP/PKG signaling pathway, ultimately suppressing the larval motor behavior. To further validate the experimental outcomes, we measured the expression levels of genes associated with neurodevelopment (elavl3, mbp, gap43, syn2a), serotonergic synaptic signaling (5-ht1ar, 5-ht2ar), the cGMP/PKG pathway (nos3), and apoptosis (caspase-3, caspase-9). These results offer crucial theoretical underpinnings for evaluating the ecological risks of BPE and developing environmental management plans, as well as crucial evidence for a thorough comprehension of the toxic effects and mechanisms of BPE on neurodevelopment in zebrafish larvae. Full article

Asphalt plant reclaimed powder is a common solid waste in road engineering. Reusing reclaimed powder as filler holds significant importance for environmental protection and resource conservation. The key factors affecting the feasibility of reclaimed powder reuse are its acidity/alkalinity and cleanliness. Traditional evaluation methods, such as the methylene blue test and plasticity index, can assess reclaimed powder properties to guide its recycling. However, these methods suffer from inefficiency, strong empirical dependence, and high variability. To address these limitations, this study proposes a rapid and precise evaluation method for reclaimed powder properties based on Fourier transform infrared spectroscopy (FTIR). To do so, five field-collected reclaimed powder samples and four artificial samples were evaluated. Scanning electron microscopy (SEM), X-ray fluorescence spectroscopy (XRF), and X-ray diffraction (XRD) were employed to characterize their microphase morphology, chemical composition, and crystal structure, respectively. Subsequently, FTIR was used to establish correlations between key acidity/alkalinity, cleanliness, and multiple characteristic peak intensities. Representative infrared characteristic peaks were selected, and a quantitative functional group index (Is) was proposed to simultaneously evaluate acidity/alkalinity and cleanliness. The results indicate that reclaimed powder primarily consists of tiny, crushed stone particles and dust, with significant variations in crystal structure and chemical composition, including calcium carbonate, silicon oxide, iron oxide, and aluminum oxide. Some samples also contained clay, which critically influenced the reclaimed powder properties. Since both filler acidity/alkalinity and cleanliness are affected by clay (silicon/carbon ratio determining acidity/alkalinity and aluminosilicate content affecting cleanliness), this study calculated four functional group indices based on FTIR absorption peaks, namely the Si-O-Si stretching vibration (1000 cm⁻¹) and the CO₃²⁻ asymmetric stretching vibration (1400 cm⁻¹). These indices were correlated with conventional testing results (XRF for acidity/alkalinity, methylene blue value, and pull-off strength for cleanliness). The results show that the Is index exhibited strong correlations (R² = 0.89 with XRF, R² = 0.80 with methylene blue value, and R² = 0.96 with pull-off strength), demonstrating its effectiveness in predicting both acidity/alkalinity and cleanliness. The developed method enhances reclaimed powder detection efficiency and facilitates high-value recycling in road engineering applications. Full article

Background: Acute mountain sickness (AMS) is a prevalent and potentially life-threatening condition caused by rapid exposure to high-altitude hypoxia, affecting pulmonary and neurological functions. Tongqiao Jiuxin Oil (TQ), a traditional Chinese medicine formula composed of aromatic and resinous ingredients such as sandalwood, agarwood, frankincense, borneol, and musk, has been widely used in the treatment of cardiovascular and cerebrovascular disorders. Clinical observations suggest its potential efficacy against AMS, yet its pharmacological mechanisms remain poorly understood. Methods: The chemical profile of TQ was characterized using UHPLC-Q-Exactive Orbitrap HRMS. Network pharmacology was applied to predict the potential targets and pathways involved in AMS. A rat model of AMS was established by exposing animals to hypobaric hypoxia (~10% oxygen), simulating an altitude of approximately 5500 m. TQ was administered at varying doses. Physiological indices, oxidative stress markers (MDA, SOD, GSH), histopathological changes, and the expression of hypoxia- and apoptosis-related proteins (HIF-1α, VEGFA, EPO, Bax, Bcl-2, Caspase-3) in lung and brain tissues were assessed. Results: A total of 774 chemical constituents were identified from TQ. Network pharmacology predicted the involvement of multiple targets and pathways. TQ significantly improved arterial oxygenation and reduced histopathological damage in both lung and brain tissues. It enhanced antioxidant activity by elevating SOD and GSH levels and reducing MDA content. Mechanistically, TQ downregulated the expression of HIF-1α, VEGFA, EPO, and pro-apoptotic markers (Bax/Bcl-2 ratio, Caspase-3), while upregulated Bcl-2, the anti-apoptotic protein expression. Conclusions: TQ exerts protective effects against AMS-induced tissue injury by improving oxygen homeostasis, alleviating oxidative stress, and modulating hypoxia-related and apoptotic signaling pathways. This study provides pharmacological evidence supporting the potential of TQ as a promising candidate for AMS intervention, as well as the modern research method for multi-component traditional Chinese medicine. Full article

Allergic contact dermatitis (ACD) is an immunologic reaction to a dermal chemical exposure that, once triggered in an individual, will result in an allergic response following subsequent encounters with the allergen. Air Force epidemiological consultations have indicated that aircraft structural maintenance workers may experience ACD at elevated rates compared to other occupations. We aimed to better understand the utility of non-animal testing methods in characterizing the sensitization potential of chemicals used during Air Force operations by evaluating the skin sensitization hazard of Air Force-relevant chemicals using new approach methodologies (NAMs) in a case study. We also evaluated the use of NAM data to develop preliminary candidate surface guidelines (PCSGs, maximum concentrations of chemicals on workplace surfaces to prevent induction of dermal sensitization) for chemicals identified as sensitizers. NAMs for assessing skin sensitization, including in silico models and experimental assays, were leveraged into an integrated approach to predict sensitization hazard for 19 chemicals. Local lymph node assay effective concentration values were predicted from NAM assay data via previously published quantitative models. The derived values were used to calculate PCSGs, which can be used to compare the presence of these chemicals on work surfaces to better understand the risk of Airmen developing ACD from occupational exposures. Full article

Soil organic carbon (SOC) pool plays an extremely important role in regulating the global carbon (C) cycle and climate change. Atmospheric nitrogen (N) and phosphorus (P) deposition caused by human activities has significant impacts on soil C sequestration potential of terrestrial ecosystem. To investigate the effects of N and P deposition on soil C sequestration and C-N coupling relationship in broad-leaved evergreen forests, a 6-year field nutrient regulation experiment was implemented in subtropical Castanopsis sclerophylla forests with four different N and P additions: N addition (100 kg N·hm⁻²·year⁻¹), N + P (100 kg N·hm⁻²·year⁻¹ + 50 kg P·hm⁻²·year⁻¹), P addition (50 kg P·hm⁻²·year⁻¹), and CK (0 kg N·hm⁻²·year⁻¹). The changes in the C and N contents and stable isotope distributions (δ¹³C and δ¹⁵N) of different soil organic fractions were examined. The results showed that the SOC and total nitrogen (STN) (p > 0.05) increased with N addition, while SOC significantly decreased with P addition (p < 0.05), and N + P treatment has low effect on SOC, STN (p > 0.05). By density grouping, it was found that N addition significantly increased light fraction C and N (LFOC, LFN), significantly decreased the light fraction C to N ratio (LFOC/N) (p < 0.05), and increased heavy fraction C and N (HFOC, HFN) accumulation and light fraction to total organic C ratio (LFOC/SOC, p > 0.05). Contrary to N addition, P addition was detrimental to the accumulation of LFOC, LFN and reduced LFOC/SOC. It was found that different reactive oxidized carbon (ROC) increased under N addition but ROC/SOC did not change, while N + P and P treatments increased ROC/SOC, resulting in a decrease in SOC chemical stability. Stable isotope analysis showed that N addition promoted the accumulation of new soil organic matter, whereas P addition enhanced the transformation and utilization of C and N from pre-existing organic matter. Additionally, N addition indirectly increased LFOC by significantly decreasing pH; significantly contributed to LFOC and ROC by increasing STN accumulation promoted by NO₃⁻-N and NH₄⁺-N; and decreased light fraction δ¹³C by significantly increasing dissolved organic C (p < 0.05). P addition had directly significant negative effect on LFOC and SOC (p < 0.05). In conclusion, six-year N deposition enhances soil C and N sequestration while the P enrichment reduces the content of soil C, N fractions and stability in Castanopsis sclerophylla forests. The results provide a scientific basis for predicting the soil C sink function of evergreen broad-leaved forest ecosystem under the background of future climate change. Full article

Subsurface mass concrete infrastructure—including immersed tunnels, dams, and nuclear waste containment systems—frequently faces calcium-leaching risks from prolonged groundwater exposure. An anisotropic stress-leaching damage model incorporating microcrack propagation is developed for underground concrete’s chemo–mechanical coupling. This model investigates stress-induced anisotropy in concrete through the evolution of oriented microcrack networks. The model incorporates nonlinear anisotropic plastic strain from coupled chemical–mechanical damage. Unlike conventional concrete rheology, this model characterizes chemical creep through stress-chemical coupled damage mechanics. The numerical model is incorporated within COMSOL Multiphysics to perform coupled multiphysics simulations. A close match is observed between the numerical predictions and experimental findings. Under high stress loads, calcium leaching and mechanical stress exhibit significant coupling effects. Regarding concrete durability, chemical degradation has a more pronounced effect on concrete’s stiffness and strength reduction compared with stress-generated microcracking. Full article

Iridium, with its excellent high-temperature chemical inertness, is a preferred cladding material for radioisotope batteries. However, its inherent room-temperature brittleness severely restricts its application. In this research, pure Ir and six Ir-W solid solutions (Ir₃₁W₁ to Ir₂₆W₆) were modeled. The effects of W on the elastic properties, generalized stacking fault energy, and bonding properties of Ir solid solution alloys were investigated by first-principles simulation, aiming to find a way to overcome the intrinsic brittleness of Ir. With the W concentration increasing from 0 to 18.75 at %, the calculated Cauchy pressure (C₁₂–C₄₄) increases from −22 to 5 GPa, Pugh’s ratio (B/G) increases from 1.60 to 1.72, the intrinsic stacking fault energy reduces from 337.80 to 21.16 mJ/m², and the unstable stacking fault energy reduces from 636.90 to 547.39 mJ/m². According to these results, it is predicted that the addition of W improves the toughness of iridium alloys. The alloying of W weakens the covalency properties of the Ir-Ir bond (the ICOHP value increases from −0.8512 to −0.7923 eV). These phenomena result in a decrease in the energy barrier for grain slip. Full article

The unique properties of graphene have allowed for the development of graphene-based field-effect transistors (GFETs) for applications in biosensors and chemical devices. However, the modeling and optimization of GFET performance exhibit great challenges. Herein, we propose a quantum transport simulation model for graphene-based field-effect transistors (GFETs) implemented in the open-source Octave programming language. The proposed simulation model (named SimQ) combines the Landauer–Büttiker formalism with self-consistent Schrödinger–Poisson solutions, enabling reliable simulations of transport phenomena. Our approach agrees well with established models, achieving Landauer–Büttiker transmission and tunneling transmission of 0.28 and 0.92, respectively, which are validated against experimental data. The model can predict key GFET characteristics, including carrier mobilities (500–4000 cm²/V·s), quantum capacitance effects, and high-frequency operation (80–100 GHz). SimQ offers detailed insights into charge distribution and wave function evolution, achieving an enhanced computational efficiency through optimized algorithms. Our work contributes to the modeling of graphene-based field-effect transistors, providing a flexible and accessible simulation platform for designing and optimizing GFETs with potential applications in the next generation of electronic devices. Full article

Flocculants are indispensable in water and wastewater treatment, enabling the aggregation and removal of suspended particles, colloids, and emulsions. However, the conventional development and application of flocculants rely heavily on empirical methods, which are time-consuming, resource-intensive, and environmentally problematic due to issues such as sludge production and chemical residues. Recent advances in machine learning (ML) have opened transformative avenues for the design, optimization, and intelligent application of flocculants. This review systematically examines the integration of ML into flocculant research, covering algorithmic approaches, data-driven structure–property modeling, high-throughput formulation screening, and smart process control. ML models—including random forests, neural networks, and Gaussian processes—have successfully predicted flocculation performance, guided synthesis optimization, and enabled real-time dosing control. Applications extend to both synthetic and bioflocculants, with ML facilitating strain engineering, fermentation yield prediction, and polymer degradability assessments. Furthermore, the convergence of ML with IoT, digital twins, and life cycle assessment tools has accelerated the transition toward sustainable, adaptive, and low-impact treatment technologies. Despite its potential, challenges remain in data standardization, model interpretability, and real-world implementation. This review concludes by outlining strategic pathways for future research, including the development of open datasets, hybrid physics–ML frameworks, and interdisciplinary collaborations. By leveraging ML, the next generation of flocculant systems can be more effective, environmentally benign, and intelligently controlled, contributing to global water sustainability goals. Full article

A modular strategy for the molecular design of silicone-based antifoaming agents was developed by precisely controlling the architecture of poly (methylhydrosiloxane) (PMHS). Sixteen PMHS variants were synthesized by systematically varying the siloxane chain length (L1–L4), backbone composition (D₃T₁ vs. D₃₀T₁), and terminal group chemistry (H- vs. M-type). These structural modifications resulted in a broad range of Si-H functionalities, which were quantitatively analyzed and correlated with defoaming performance. The PMHS matrices were integrated with high-viscosity PDMS, a nonionic surfactant, and covalently grafted fumed silica—which was chemically matched to each PMHS backbone—to construct formulation-specific defoaming systems with enhanced interfacial compatibility and colloidal stability. Comprehensive physicochemical characterization via FT-IR, ¹H NMR, GPC, TGA, and surface tension analysis revealed a nonmonotonic relationship between Si-H content and defoaming efficiency. Formulations containing 0.1–0.3 wt% Si-H achieved peak performance, with suppression efficiencies up to 96.6% and surface tensions as low as 18.9 mN/m. Deviations from this optimal range impaired performance due to interfacial over-reactivity or reduced mobility. Furthermore, thermal stability and molecular weight distribution were found to be governed by repeat unit architecture and terminal group selection. Compared with conventional EO/PO-modified commercial defoamers, the PMHS-based systems exhibited markedly improved suppression durability and formulation stability in high-viscosity environments. These results establish a predictive structure–property framework for tailoring antifoaming agents and highlight PMHS-based formulations as advanced foam suppressors with improved functionality. This study provides actionable design criteria for high-performance silicone materials with strong potential for application in thermally and mechanically demanding environments such as coating, bioprocessing, and polymer manufacturing. Full article