Search Results (2,964)

The Variational Quantum Eigensolver (VQE) is a quantum algorithm for estimating ground-state energies, with promising applications in material science, drug discovery, and battery research. A key challenge is the limited number of qubits available on current quantum devices, which restricts the size of molecular systems that can be studied. To address this limitation, we apply the Fragment Molecular Orbital (FMO) method in combination with VQE, referred to as FMO-VQE. This approach divides a system into smaller fragments, making the quantum calculations more tractable. While earlier studies demonstrated this method only for hydrogen clusters, we extend the application to lithium cobalt oxide, a widely used cathode material in lithium-ion batteries. Using FMO-VQE, we estimate the ground-state energy of this complex system while reducing the number of required qubits from 24 to 14, without significant loss of accuracy compared to classical methods. This reduction highlights the potential of FMO-VQE to overcome hardware limitations and make quantum simulations of larger molecules feasible. The results suggest a practical path for applying near-term quantum computers to real-world challenges, opening opportunities for advancements in the battery industry and drug design. Full article

This study investigates fuel-induced oil dilution in hybrid powertrains using a combined assessment of kinematic viscosity and FTIR differential spectroscopy. Ten oil samples collected from hybrid vehicles operating under diverse real-world driving patterns were examined to determine how hybrid-specific operating conditions—such as frequent cold starts, extended start–stop phases and short, thermally unstable trips—influence lubricant ageing and, consequently, the energy efficiency of the combustion subsystem. In eight of the ten cases, a clear reduction in kinematic viscosity was observed, indicating the presence of volatile fuel fractions and confirming that fuel dilution is a dominant mechanism shaping the early stages of oil degradation in hybrid engines. FTIR analysis consistently revealed spectral shifts related to oxidation, nitration, sulfonation and additive depletion, together with hydrocarbon enrichment characteristic of fuel contamination. The co-occurrence of viscosity loss and FTIR band evolution demonstrates a strong and reproducible relationship between mechanical thinning of the lubricant and chemically driven transformation pathways, both of which can negatively affect frictional losses and energetic performance. Paper-based blot testing was used only as a supplementary qualitative tool and provided visual confirmation for samples exhibiting the strongest fuel-related FTIR signatures and viscosity changes. Although not mechanistically specific, the method reinforced the laboratory findings in cases of pronounced degradation. Overall, the results highlight the diagnostic value of combining viscosity data with FTIR spectral analysis to characterise fuel dilution and associated ageing mechanisms in hybrid combustion systems. This study contributes to a more comprehensive understanding of lubricant deterioration under real hybrid driving conditions and supports the development of practical monitoring strategies aimed at safeguarding both engine durability and the energy efficiency of hybrid powertrains. Full article

Deep eutectic solvents (DES) have emerged as a versatile and sustainable medium for the green synthesis of nanomaterials, offering a viable alternative to conventional organic solvents and ionic liquids. Nanomaterials can be synthesised in DESs via multiple routes, including chemical reduction, solvothermal, and electrochemical methods. Among the different pathways, this review focuses on the electrochemical synthesis of nanomaterials in DESs, as it offers several advantages: low cost, scalability for large-scale production, and low-temperature processing. The size, shape, and morphology (e.g., nanoparticles, nanoflowers, nanowires) of the resulting nanostructures can be tuned by adjusting the concentration of the electroactive species, the applied potential, the current density, mechanical agitation, and the electrolyte temperature. The use of DES as an electrolytic medium represents an environmentally friendly alternative. From an electrochemical perspective, it exhibits high electrochemical stability, good solubility for a wide range of precursors, and a broad electrochemical window. Furthermore, their low surface tensions promote high nucleation rates, and their high ionic strengths induce structural effects such as templating, capping and stabilisation, that play a crucial role in controlling particle morphology, size distribution and aggregation. Despite significant progress, key challenges persist, including incomplete mechanistic understanding, limited recyclability, and difficulties in scaling up synthesis while maintaining structural precision. This review highlights recent advances in the development of metal, alloy, oxide, and carbon-based composite nanomaterials obtained by electrochemical routes from DESs, along with their applications. Full article

Background/Objectives: Metabolic dysfunction-associated steatotic liver disease (MASLD) is now the most prevalent chronic liver disorder among children and adolescents, mirroring the rise in pediatric obesity. The Mediterranean diet (MD) has demonstrated anti-inflammatory, antioxidant, and beneficial effects on different health outcomes across different life stages. The MD’s effect has been explored in adult MASLD, but there is limited information on the pediatric population. However, evidence on pediatric MASLD should be explored given its rising prevalence. Therefore, the aim of this review is to collect human studies assessing the effect of MD interventions on pediatric MASLD, focusing on key pathophysiological mechanisms. It also examines other interventions, including specific energy/macronutrient prescriptions, nutrition education or counseling, and physical activity components. Methods: A comprehensive search of PubMed, Scopus, and Web of Science was conducted using terms related to the Mediterranean diet, nutrition education, physical activity, pediatrics, and MASLD/NAFLD. Pre-determined inclusion and exclusion criteria were used to collect eligible studies to be included in the review. Study quality was assessed using the Academy of Nutrition and Dietetics Quality Criteria Checklist. Screening, data extraction, and appraisal were performed independently, with discrepancies resolved through discussion, and the findings were synthesized qualitatively. Results: This review synthesizes findings from eight human studies evaluating the impact of the MD, alone or integrated with structured exercise and nutrition education, on pediatric MASLD. Interventions consistently demonstrated reductions in hepatic steatosis, liver stiffness, and fibrosis markers, alongside improvements in inflammatory cytokines, oxidative stress defenses, and liver enzymes. The MD also enhanced lipid and glycemic profiles, lowering triglycerides, total cholesterol, and insulin resistance indices. Nutrition education and family-centered approaches improved adherence, while structured, enjoyable physical activity enhanced outcomes and long-term sustainability. Conclusions: Collectively, the MD, particularly when combined with exercise and tailored education, offers a safe, effective, and comprehensive lifestyle intervention for pediatric MASLD. Nonetheless, current evidence remains limited by small sample sizes, heterogeneity in protocols, and short follow-ups. Larger, multicenter randomized trials with standardized designs are needed to establish best practices and long-term efficacy. Full article

Titania catalysts containing cerium, copper, or iron were obtained using the sol–gel method and tested in the selective reduction of nitrogen oxide. Samples with cerium and iron showed high activity at temperatures ranging from 200 to 400 °C, without the formation of N₂O. The materials crystallized in anatase structure, and only a small amount of ceria was detected by XRD. Their crystallites were nanometric in size. The solids were mesoporous, with a specific surface area between 74 and 160 m²/g, determined based on nitrogen sorption at low temperature. The optimum Ce/Ti and Fe/Ti atomic ratio was 0.1 to 0.9, and such catalysts were composed of small anatase crystallites, although the presence of ceria also resulted in high catalytic activity. This activity was due to the presence of Fe³⁺ or Ce³⁺ ions on the surface of the material. Full article

Glyphosate (GLY) is a systemic herbicide used in agriculture and has a carcinogenic effect after long-term usage. Herein, a molecularly imprinted electrochemical sensor based on palladium@yttrium oxide@boron nitride nanosheets (Pd/Y₂O₃@BN) nanocomposite was developed for the detection of GLY in drinking water. After the preparation of Pd/Y₂O₃@BN nanocomposite by using sonication and NaBH₄ reduction methods, Pd/Y₂O₃@BN nanocomposite as electrode material was applied on glassy carbon electrode by infrared lamp. Then, a molecularly imprinted glassy carbon electrode based on Pd/Y₂O₃@BN (MIP) was designed with cyclic voltammetry (CV) in presence of pyrrole monomer and GLY molecule. After the spectroscopic and microscopic characterizations, the linearity in the range of 1.0 × 10⁻⁹–1.0 × 10⁻⁸ M with a detection limit (LOD) of 3.3 × 10⁻¹⁰ M was obtained for GLY molecule. After MIP electrode was applied to drinking water samples with high recovery, the selectivity, stability, repeatability, and reproducibility features were studied. These promising results suggested that the as-fabricated MIP electrode presented a novel and highly effective approach for GLY assay. Full article

Current gene-based PCR diagnostics involving reverse-transcription polymerase chain reaction (RT-PCR) require at least several hours, expensive tools, and complicated sample collection methods to obtain results. A test for detecting volatile organic compounds (VOCs) in exhaled breath is advantageous as a simple, non-invasive, and fast screening method. In this study, a VOC detection system of array sensors was applied for the classification of breath control and COVID-19 virus infection. The ability to classify VOCs in the breath with COVID-19 virus infection has been studied with two metal-oxide (MOX) gas sensor arrays, commercially available sensors, and in-house sensors. The dataset of gas response signals from the array-type semiconductive gas sensors of the VOC detection system was analyzed using machine learning; principal component analysis (PCA) was used as a dimensionality-reduction method, and random forest (RF) and a convolutional neural network (CNN) were used as classification methods for the VOC concentration patterns in each breath. For the RF model, the accuracy results for the classification by two gas sensor arrays was 0.917 and this was improved by CO₂ calibration to 0.967, and the feature importance analysis revealed the importance of specific gas sensors. For the CNN, an input layer of a transformed gray-scale image with the shape of 12 data points × 8 sensors was used, and its accuracy reached 100% within a relatively small number of epochs, demonstrating a short training time, which is beneficial for breath detectors or e-nose devices. Full article

The development of versatile photocatalysts is crucial for comprehensive solutions to the intertwined challenges of the energy crisis and environmental pollution. This study presents a novel Bi₃TiNbO₉/Bi₂MoO₆ (BTNO/BMO) heterojunction fabricated via a solvothermal method. Advanced characterization techniques verified the successful synthesis of the as-integrated BTNO/BMO heterostructure. The BTNO/BMO composite exhibited superior performance in multiple applications: efficient degradation of tetracycline reaching 90.2%, removal of gaseous nitric oxide (NO), and photocatalytic reduction of carbon dioxide (CO₂) to carbon monoxide (CO) with a yield of 51.3 μmol·g⁻¹. The constructed Type-II heterojunction demonstrated a remarkable ability to suppress charge recombination, thereby significantly enhancing the photocatalytic activity. This work highlights the dual-functional capability of the BTNO/BMO heterojunction for simultaneous environmental purification and fuel production, providing a promising material platform and a strategic design concept for sustainable technological development. Full article

Background and Objectives: The aim of this study is to employ quantitative proteomics to elucidate the molecular mechanism and signaling pathways modulated by plasma rich in growth factors (PRGF) in a murine model of geographic atrophy (GA)-like retinal degeneration. Materials and Methods: C57BL/6J mice were used as a model GA-like retinal degeneration by a single systemic NaIO₃ administration. Animals were divided into three groups: Control (PBS), Disease (NaIO₃ + PBS), and PRGF-treated (NaIO₃ + PRGF). After 7 days, retinas and retinal pigment epithelium were collected for proteomic analysis. Proteins were extracted, digested using the FASP method, and analyzed by Data-Independent Acquisition (DIA-PASEF) mass spectrometry; data were processed with DIA-NN and statistically analyzed with Perseus. Functional pathway analysis was performed using Ingenuity Pathway Analysis. Results: A total of 6511 proteins were identified. The Disease model showed the expected deregulation of pathways related to oxidative stress, inflammation, and fibrosis. Comparison between the PRGF and Control groups showed that PRGF significantly reduced oxidative and cellular stress proteins/pathways. In the same way, when PRGF and Disease groups were compared, PRGF treatment showed a significant reduction in pathways associated with inflammation, oxidative stress, and cellular stress. PRGF also activated several homeostatic pathways not only related to neuroprotective pathways but also with the lipid deposition (drusen) reduction. All these results suggest that PRGF treatment exerts a protective effect against NaIO₃-induced retinal damage. Conclusions: These findings suggest that PRGF effectively mitigates the degenerative effects of NaIO₃ by activating specific protective and compensatory signaling pathways in the retina. PRGF is indicated as a promising new therapeutic option for ameliorating age-related macular degeneration progression. Full article

Predicting the Remaining Useful Life (RUL) of engine oil is critical for proactive maintenance and fleet reliability. However, irregular and noisy single-point sampling presents challenges for conventional prognostic models. To address this, a hierarchical physics-informed transfer learning (TL) framework is proposed that reconstructs nonlinear degradation trajectories directly from non-time-series data. The method uniquely integrates Arrhenius-type oxidation kinetics and thermochemical laws within a multi-level TL architecture, coupling fleet-level generalization with engine-specific adaptation. Unlike conventional approaches, this framework embeds physical priors directly into the transfer process, ensuring thermodynamically consistent predictions across different equipment. An integrated uncertainty quantification module provides calibrated confidence intervals for RUL estimation. Validation was conducted on 1760 oil samples from dump trucks, dozers, shovels, and wheel loaders operating under real mining conditions. The framework achieved an average R² of 0.979 and RMSE of 10.185. This represents a 69% reduction in prediction error and a 75% narrowing of confidence intervals for RUL estimates compared to baseline models. TL outperformed the asset-specific model, reducing RMSE by up to 3 times across all equipment. Overall, this work introduces a new direction for physics-informed transfer learning, enabling accurate and uncertainty-aware RUL prediction from uncontrolled industrial data and bridging the gap between idealized degradation studies and real-world maintenance practices. Full article

Background/Objectives: Methylmercury (MeHg) is a well-known environmental neurotoxic agent with significant detrimental effects on human health, particularly targeting the central nervous system. This study aimed to evaluate the impact of physiologically relevant species of MeHg, specifically MeHg–cysteine and MeHg–glutathione, on mesenchymal stem cells (MSCs) and neural precursor cells (NPCs). Methods: The NPCs were differentiated from the MSCs after being seeded on a natural functional biopolymer matrix. The cells were exposed to 0, 0.01, 0.5, 1.5, and 2.0 µM MeHgCl or its physiologically relevant species. Biochemical markers, including superoxide dismutase (SOD), glutathione peroxidase (GPx), glutathione S-transferase (GST), and reduced glutathione (GSH), were analyzed. Results: MeHgCl and its physiological species did not affect MSC viability. However, 1.5 and 2.0 µM MeHgCl caused a significant reduction (~25%) in NPC viability. SOD activity and GSH levels were not significantly altered in either MSCs or NPCs. In contrast, MeHg–glutathione (2.0 µM) significantly decreased GPx activity in both MSCs (~62%) and NPCs (~78%). GST activity remained unchanged in MSCs, but NPCs showed a significant decrease (~50%) after exposure to 1.5 and 2.0 µM MeHg–glutathione. Conclusions: The results indicate that MSCs are more resistant to MeHg toxicity, whereas NPCs display markedly susceptibility. These findings highlight the distinct cellular responses to MeHg exposure. The disruption of antioxidant defenses, particularly in NPCs, may promote oxidative stress and ultimately lead to cell death. Full article

Background: Polycystic ovary syndrome (PCOS)-related infertility remains a major challenge and the efficacy of conventional treatments is limited in certain patient groups and often fails to address the underlying causes of ovarian dysfunction. Platelet-rich plasma (PRP) is rich in growth factors and cytokines and has emerged as a potential regenerative therapy for women with a diminished ovarian reserve. Methods: A literature search for studies pertaining to intraovarian PRP administration and PCOS was performed on PubMed. Results: Preclinical studies in PCOS animal models have demonstrated that intraovarian PRP can improve folliculogenesis, enhance antioxidant defenses, normalize steroid hormone levels, and downregulate pro-apoptotic pathways. Early clinical reports suggest that intraovarian PRP may restore ovulation and improve ovarian reserve in women with long-standing amenorrhea and poor responses to standard fertility treatments. The proposed mechanisms of how PRP could improve folliculogenesis include the modulation of local ovarian gene expression, the activation of dormant follicles, angiogenesis, and a reduction in oxidative stress and inflammation. Conclusions: Although preliminary data are promising, larger studies are needed to establish the efficacy, if any, of intraovarian PRP administration as a potential novel therapeutic adjunct in women with PCOS. Full article

Failure of the endodontic treatment is often associated with persistent polymicrobial biofilms, particularly those involving Enterococcus faecalis (E. faecalis) and Candida albicans (C. albicans), which display synergistic pathogenicity and resistance to standard disinfection methods. This in vitro study compared the antimicrobial activity and oxidative damage induced by indocyanine green (ICG)–mediated laser ablation (LA) with that produced by antimicrobial photodynamic therapy (aPDT) using methylene blue (MB) or curcumin (CUR) in root canals infected with dual-species biofilms. The samples were divided into five experimental groups (n = 20): Group A—Methylene Blue + Red Laser (RL), Group B—Curcumin + Blue LED (BL), Group C—Indocyanine Green + Infrared Diode Laser (DL), Group D—saline solution (Negative Control—NC), Group E—2.5% sodium hypochlorite (Positive Control—PC). One hundred treated bovine incisors (20 per group) were analyzed for microbial viability (colony-forming unit (CFU/mL)), the metabolic functionality of biofilms was assessed through the 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-2H-tetrazolium hydroxide (XTT) based reduction method, and oxidative stress markers, including Thiobarbituric Acid Reactive Substances (TBARS), protein carbonyl content, total oxidant capacity (TOC), and total protein levels. All experimental treatments significantly reduced microbial load compared to the negative control (p < 0.05), with ICG achieving the greatest reduction. ICG also induced the highest levels of oxidative stress across all parameters (p < 0.05). These findings suggest that LA with ICG is more effective than aPDT with MB or CUR, achieving disinfection outcomes comparable to those of 2.5% sodium hypochlorite, and warrant further investigation in complex clinical models. Full article

Cassytha filiformis is a folkloric herbal medicine used to treat type 2 diabetes mellitus (T2DM). In this study, an oxidized aporphine alkaloid, designated as Filiforidine (3,10,11-trimethoxy-1,2-methylenedioxy-7-oxoaporphine), was isolated from C. filiformis, and its structure was elucidated through comprehensive spectroscopic analysis. Owing to its novel structure and significant glucose consumption activity, the total synthesis of Filiforidine was achieved for the first time. The key steps featured an electrophilic addition reaction, involving the reduction of a nitro group to an amino group with lithium tetrahydroaluminum, and a copper bromide-catalyzed oxidative aromatization reaction as well as a photocyclization reaction. Several experimental steps were optimized. Furthermore, a complex post-treatment method was developed, which reduced the column chromatography separation steps. Specifically, 2-(4-methoxybenzo[d][1,3]dioxol -5-yl) ethan-1-amine is salted with dilute hydrochloric acid. Cytotoxicity assay and glucose oxidase assay showed that Filiforidine had significant glucose consumption-promoting effects on HL-7702 cells at 0.625 μM, 1.25 μM, and 2.5 μM but without cytotoxicity. Therefore, Filiforidine might be a promising drug candidate for the treatment of diabetes. Full article

Food irradiation is increasingly used to extend shelf life and control pests and diseases. Monitoring post-treatment doses typically relies on expensive, laborious instruments and may miss low doses. We previously proposed a chemical fingerprinting method that estimates dose based on indicator reaction rates, but this approach was tested only on freshly irradiated samples. In this study, we investigated the feasibility of determining the order of magnitude of dose in irradiated raw potato tubers after several days of storage. A completely randomized experimental design was used. Water extracts of potatoes were assayed in oxidation–reduction and aggregation reactions in 96-well plates; reaction rates were tracked by absorbance and fluorescence and analyzed chemometrically. We could distinguish dose orders of magnitude (0, 100, 1000 Gy) after 0, 2, and 6 days of storage at 4 °C. The accuracy of dose recognition on day 6 was at least 97% by using SoftMax regression (SR) or linear discriminant analysis (LDA); irradiated and non-irradiated samples were confidently distinguished using partial least square–discriminant analysis (PLS-DA). The reaction-based method of dose assessment is simple, rapid, and does not require sophisticated equipment. Full article