Search Results (3,236)

Zr is a common element in titanium alloys to enhance their mechanical properties; however, its role in combustion remains unknown. This study aimed to elucidate the effects of Zr on the ignition conditions and flame propagation of Ti_100−xZr_x alloys via promoted ignition-combustion (PIC) tests. Results indicated that increasing Zr content (from 30 at% to 70 at%) decreased the critical oxygen pressure, ignition temperature, and burning velocity of Ti_100−xZr_x alloys. The reduction in ignition conditions was attributed to a decrease in ignition activation energy (from 108.37 kJ/mol to 94.26 kJ/mol) and an increase in combustion heat (from 986.34 kJ/mol to 1049.84 kJ/mol) with Zr addition. Additionally, microstructural analysis indicated that the suppression of flame propagation was attributed to Zr promoting the formation of a dense oxide layer. This hindered oxygen diffusion, thereby suppressing the heat release of oxidation reactions in the oxide zone and the peritectic reaction in the melting zone. These findings provided new insights into optimizing the composition of burn-resistant titanium alloys to inhibit combustion kinetics. Full article

Background: Neoadjuvant chemotherapy (NAC) is a standard preoperative intervention for early-stage breast cancer (BC). Dynamic contrast-enhanced magnetic resonance imaging (CE-MRI) has emerged as a critical tool for evaluating treatment response and pathological complete response (pCR) following NAC. Computational modeling offers a robust framework to simulate tumor growth dynamics and therapy response, leveraging patient-specific data to enhance predictive accuracy. Despite this potential, integrating imaging data with computational models for personalized treatment prediction remains underexplored. This case study presents a proof-of-concept prognostic tool that bridges oncology, radiology, and computational modeling by simulating BC behavior and predicting individualized NAC outcomes. Methods: CE-MRI scans, clinical assessments, and blood samples from three retrospective NAC patients were analyzed. Tumor growth was modeled using a system of partial differential equations (PDEs) within a reaction–diffusion mass transfer framework, incorporating patient-specific CE-MRI data. Tumor volumes measured pre- and post-treatment were compared with model predictions. A 20% error margin was applied to assess computational accuracy. Results: All cases were classified as true positive (TP), demonstrating the model’s capacity to predict tumor volume changes within the defined threshold, achieving 100% precision and sensitivity. Absolute differences between predicted and observed tumor volumes ranged from 0.07 to 0.33 cm³. Virtual biomarkers were employed to quantify novel metrics: the biological conversion coefficient ranged from 4 × 10⁻⁷ to 6 × 10⁻⁶ s^-1, while the pharmacodynamic efficiency coefficient ranged from 1 × 10⁻⁷ to 4 × 10⁻⁴ s^-1, reflecting intrinsic tumor biology and treatment effects, respectively. Conclusions: This approach demonstrates the feasibility of integrating CE-MRI and computational modeling to generate patient-specific treatment predictions. Preliminary model training on retrospective cohorts with matched BC subtypes and therapy regimens enabled accurate prediction of NAC outcomes. Future work will focus on model refinement, cohort expansion, and enhanced statistical validation to support broader clinical translation. Full article

The reaction of imidazole-5-carbohydrazide 1 with hydrazonyl halides 2a,b gave the corresponding hydrazide–hydrazone derivatives 3a,b. Afterwards, 3-methyl-5-(4-methyl-2-aryl-1H-imidazol-5-yl)-4-(2-phenylhydrazineylidene)-4H-pyrazole 4a,b was affordably produced by cyclizing the latter compounds 3a,b in EtOH with Et₃N at reflux temperature. The corresponding piperidinyl, morpholinyl, and piperazinyl derivatives 5a–f were produced by a nucleophilic substitution reaction of 3a,b with piperidine, morpholine, and 1-methylpiperazine in EtOH at reflux temperature. The condensation reaction of carbohydrazide 1 with either 3-acetyl-2H-chromen-2-one or 1-(benzofuran-2-yl)ethan-1-one in EtOH with AcOH at reflux temperature yielded the corresponding hydrazones 6 and 7, respectively, in excellent yields. Twelve compounds were evaluated for their antibacterial properties and to ascertain their minimum inhibitory concentrations utilizing well diffusion methods. All compounds showed differing levels of antibacterial efficacy depending on the microbial species. Compounds 4b and 5c had the most favorable results, with inhibition zones of 2.7 cm against the Gram-positive bacterium S. aureus, with a minimum inhibitory concentration (MIC) of 50 µg/mL. Compounds 4b and 5c, demonstrating the highest activity, were subjected to molecular docking investigations to evaluate their inhibitory effects on the enzyme L-glutamine: D-fructose-6-phosphate amidotransferase [GlcN-6-P] of 2VF5. The molecular docking results revealed that both 4b and 5c exhibited a minimum binding energy of −8.7 kcal/mol, whereas the natural ligand GLP displayed a binding energy of −6.2 kcal/mol, indicating a substantial affinity for the active site; thus, they may be considered potent inhibitors of GlcN-6-P synthase. Full article

We develop and analyze a reaction-diffusion model describing the early spatial dynamics of viral infection in tissue, incorporating key components of the innate immune system: inflammatory cytokines and circulating macrophages. The system couples three spatial partial differential equations (for uninfected cells, infected cells, and virus particles) with two ordinary differential equations (for cytokines and activated macrophages), and it includes time delays related to intracellular viral replication. In the absence of macrophage degradation, we derive analytical expressions for the total viral load and the wave speed, and we identify explicit immune control thresholds in terms of the virus replication number and the strength of the immune response. In the presence of macrophage degradation, simulations reveal that increasing macrophage turnover accelerates wave propagation and increases viral burden. These results highlight the critical role of innate immune feedback, modulated by effector degradation, in shaping the spatial outcome of infection. Depending on the values of viral replication number and the strength of the immune response, infection can be immediately suppressed, or it can propagate with gradual extinction due to the time-dependent immune response, or it can persistently propagate in the tissue in the form of a reaction-diffusion wave. Full article

Background/Objectives: We provide a framework for determining how far into the future the spatiotemporal dynamics of tumor growth can be accurately predicted using routinely available magnetic resonance imaging (MRI) data. Our analysis is applied to a coupled set of reaction-diffusion equations describing the spatiotemporal development of tumor cellularity and vascularity, initialized and constrained with diffusion-weighted (DW) and dynamic contrast-enhanced (DCE) MRI data, respectively. Methods: Motivated by experimentally acquired murine glioma data, the rat brain serves as the computational domain within which we seed an in silico tumor. We generate a set of 13 virtual tumors defined by different combinations of model parameters. The first parameter combination was selected as it generated a tumor with a necrotic core during our simulated ten-day experiment. We then tested 12 additional parameter combinations to study a range of high and low tumor cell proliferation and diffusion values. Each tumor is grown for ten days via our model system to establish “ground truth” spatiotemporal tumor dynamics with an infinite signal-to-noise ratio (SNR). We then systematically reduce the quality of the imaging data by decreasing the SNR, downsampling the spatial resolution (SR), and decreasing the sampling frequency, our proxy for reduced temporal resolution (TR). With each decrement in image quality, we assess the accuracy of the calibration and subsequent prediction by comparing it to the corresponding ground truth data using the concordance correlation coefficient (CCC) for both tumor and vasculature volume fractions, as well as the Dice similarity coefficient for tumor volume fraction. Results: All tumor CCC and Dice scores for each of the 13 virtual tumors are >0.9 regardless of the SNR/SR/TR combination. Vasculature CCC scores with any SR/TR combination are >0.9 provided the SNR ≥ 80 for all virtual tumors; for the special case of high-proliferating tumors (i.e., proliferation > 0.0263 day⁻¹), any SR/TR combination yields CCC and Dice scores > 0.9 provided the SNR ≥ 40. Conclusions: Our systematic evaluation demonstrates that reaction-diffusion models can maintain acceptable longitudinal prediction accuracy—especially for tumor predictions—despite limitations in the quality and quantity of experimental data. Full article

The reverse water gas shift reaction (RWGS) is a key step in the valorization of CO₂ to value-added products such as fuel. Metal carbides, particularly molybdenum carbide (Mo₂C), supported on transition metal oxide supports have been reported as promising materials to be used as catalysts for the low-temperature RWGS reaction. A deeper understanding of catalyst support interactions can be greatly beneficial for the development of better and more efficient catalysts in the future. To this end, this study computationally investigated the effect of the interaction between the Mo₂C(001) surface and the MgO(001) surface on the RWGS mechanism. The RWGS mechanisms were explored at the Mo₂C/MgO interface, as well as on the bare surface of Mo₂C. While the pathway at the interface went through an associative-type mechanism and a carboxylate intermediate, the Mo₂C surface was found to go through a redox-type mechanism. Interestingly, both the kinetics and thermodynamics of each pathway were similar, suggesting that the observed differences in the CO₂ hydrogenation pathways were primarily limited by the diffusion of CO₂ across the MgO surface rather than inhibitory energetics resulting from the interplay of the Mo₂C material and MgO support. Full article

To address limitations such as cleaning difficulties or secondary contamination/damage of cultural relics caused by the uncontrollable diffusion of water/cleaning agent/dirty liquids during the cleaning process in traditional cleaning methods, this study, using cotton textiles as an example, systematically investigated the cleaning efficacy of four in situ methods (blank gel, cleaning gel, ultrasonic emulsification, and gel + ultrasonic emulsification synergistic cleaning) on eight types of stains, including sand, clay, rust, blood, ink, oil, and mixed solid/liquid stains. Building upon this, this study proposed an efficient, targeted, in situ, and controllable cleaning strategy tailored for fragile, stained textile relics. Results demonstrated that, regardless of the stain type, the synergistic cleaning method of G+U (gel poultice + ultrasonic emulsification) consistently outperformed the cleaning methods of blank gel poultice, cleaning gel poultice, and ultrasonic emulsification. Furthermore, the gel loaded with cleaning agents was always more effective than the blank gel (unloaded cleaning agents). The poultice methods of blank gel and cleaning gel were better suited for solid stains, while the ultrasonic emulsification cleaning method was more effective for liquid stains. Meanwhile, it was also found that the optimal cleaning method proposed in this study (the G+U synergistic cleaning method) was a cleaning method that restricted the cleaning agent within the gel network/emulsion system, and utilized the porous network physical structure of gel, the chemical action of emulsion’s wetting/dissolving dirt, and the cavitation synergistic effect of ultrasound to achieve the targeted removal of contaminants from relics’ surfaces. Crucially, the cleaning process of G+U also had the characteristics of controlling the cleaning area at the designated position and effectively regulating the diffusion rate of the cleaning solution within the treatment zone, as well as the reaction intensity. Therefore, the proposed optimal (the synergistic cleaning method of G+U) cleaning method conforms to the significant implementation of the “minimal intervention and maximal preservation” principle in modern cultural heritage conservation. Consequently, the synergistic cleaning method of G+U holds promise for practical application in artifact cleaning work. Full article

While the capability of generative AI to generate high-quality content is well-recognized, there is still a lack of in-depth research on its actual impact on marketing effectiveness within real-world marketing environments. This study addresses this gap by conducting experiments to examine the effects of AI-generated advertisement images, created using text-to-image diffusion models, on consumer responses and the boundary conditions of these effects. Study 1 (n = 130) found that for coffee ads, attitudes were descriptively higher toward AI-generated images (η_p² = 0.17), whereas for medical-aesthetics and public-service ads, evaluations favored human-made images; none of these differences reached significance. Study 2 (n = 79) revealed that when consumers were informed about the source of the image (AI or human), they showed significantly more positive attitudes toward human-made images than those generated by AI (d = 0.52). Study 3 (n = 209) demonstrated that in commercial advertising contexts where usage motivations were disclosed, consumers’ negative reactions to AI-generated images were moderated by the specific usage motivation (η² = 0.04). When the motivation was privacy protection, evaluations were comparable to human-made images. In contrast, visual appeal produced slightly lower but non-significant ratings, whereas cost efficiency led to significant declines in trust and purchase intention, with attitude showing only marginal decreases and preference no differences. This study aims to understand the innovative potential of generative AI and provides critical insights for businesses, consumers, and policymakers regarding its effective utilization. Full article

A multiscale 3D CFD model of CO₂ methanation over Ni/Al₂O₃ was developed in COMSOL Multiphysics 6.3 for a lab-scale isothermal fixed-bed Sabatier reactor and validated against published data. The multiscale approach integrated bulk convection–diffusion, fluid flow, and pressure distribution with intraparticle diffusion–reaction phenomena coupled with Langmuir–Hinshelwood–Hougen–Watson-based kinetics, thus solving mass-transfer limitations without empirical effectiveness factors. Model validation was carried out by (i) kinetics, (ii) reactor performance, and (iii) hydrodynamics. Simulation results showed strong diffusion-dominated species transport at the bed entrance that lessened downstream as partial pressures decreased and products accumulated, resulting in a diffusion-relieved regime near the outlet. Sensitivity studies identified 320–350 °C and up to 10 bar as favorable conditions for high CH₄ yield. Additionally, slightly H₂-rich feed accelerated approach to equilibrium, while lower flow rates achieved near-complete conversion within the first half of the reactor bed. Simulations were carried out in COMSOL Multiphysics 6.3 on a dual Intel Xeon Platinum 8168 (48 cores at 2.7 GHz) workstation with 512 GB RAM to solve a 12-million-element mesh. The developed framework identifies a practical operating window and quantifies the conversion–throughput trade-off with flow rate, guiding operating condition selection and providing a basis for process intensification and lab-to-pilot scale-up of CO₂ methanation. Full article

An important goal in cardiology and other fields is to identify and control dynamic spiral wave patterns in reaction–diffusion partial differential equations. This research focuses on the Barkley model. The spiral wave motion is controlled and suppressed within the Euclidean group rather than through Euclidean symmetry by applying a controller equation. The eigenfunctions associated with the left eigenspace of the adjoint linear equation can be used to characterize the drift or movement of the spiral wave tip trajectory when the system is perturbed. These eigenfunctions provide details regarding how the spiral wave reacts to disruptions. Perturbations to the Barkley system are examined by applying control functions and calculating the principle eigenvalue numerically. The left eigenfunctions of the Barkley equation are determined by solving the left problem associated with the $2\mathrm{D}$ Barkley equation and a $1\mathrm{D}$ dynamical controller. In addition, the control function can be used to suppress the periodic and meandering regimes of the system. In this work, the focus is on the periodic regime. Full article

We present a hybrid partial differential equation-agent-based model (PDE-ABM). In our framework, tumor cells secrete tumor angiogenic factor (TAF), while endothelial cells chemotactically migrate and branch in response. Reaction–diffusion PDEs for TAF, oxygen, and cytotoxic drug are coupled to discrete stochastic dynamics of tumor cells and endothelial tip cells, ensuring multiscale integration. Motivated by observed perfusion heterogeneity in tumors and its pharmacokinetic consequences, we conduct a linear stability analysis for a reduced endothelial–TAF reaction–diffusion subsystem and derive an explicit finite-domain threshold for Turing instability. We demonstrate that bidirectional coupling, where endothelial cells both chemotactically migrate along TAF gradients and secrete TAF, is necessary and sufficient to generate spatially periodic vascular clusters and inter-cluster hypoxic regions. These emergent patterns produce heterogeneous drug penetration and resistant niches. Our results identify TAF clearance, chemotactic sensitivity, and endothelial motility as effective levers to homogenize perfusion. The model is two-dimensional and employs simplified kinetics, and we outline necessary extensions to three dimensions and saturable kinetics required for quantitative calibration. The study links reaction–diffusion mechanisms with clinical principles and suggests actionable strategies to mitigate resistance by targeting endothelial–TAF feedback. Full article

Introducing hierarchical structure into zeolites or synthesizing two-dimensional (2D) zeolite nanosheets have drawn much attention in catalysis and separation process due to the improvement in zeolites’ diffusion properties. In this study, Fe incorporated on the MFI zeolite framework (Fe-MFI) with the nanosheet morphology and unique hierarchical pore structure was successfully synthesized and applied for the adsorption and degradation of Rhodamine B (RhB) in a Fenton-like reaction in the presence of H₂O₂. The synthesis involved a seed-directed hydrothermal method in the presence of NH₄F and a subsequent NaOH treatment made the synthesized hierarchical Fe-MFI nanosheets (Fe-20-10) characterized by abundant highly dispersed framework Fe³⁺ species. As a result of these features, the Fe-20-10 showed excellent ability of adsorption and degradation efficiency of RhB, and enhanced durability due to negligible leaching of framework Fe³⁺ species. Moreover, the hydroxyl radicals were determined as the main the reactive oxygen species of RhB degradation, and a possible adsorption–degradation pathway was proposed. This work offers guidance for developing high-performance Fenton-like degradation catalysts. Full article

Ti₂AlNb-based alloys are potential structural materials for high-temperature applications due to their low density and superior specific strength. However, their widespread application is limited by relatively poor oxidation resistance above 700 °C. While Ti₂AlNb-based alloys exhibit promising mechanical properties, their oxidation behavior remains inadequately characterized, particularly concerning the role of Nb content. In this study, the high-temperature oxidation behavior of Ti₂AlNb-based alloys with different Nb contents was investigated at 800 °C in air. The results revealed a characteristic double-layered oxide structure consisting of an outer TiO₂ layer and inner alternating TiO₂-rich and AlNbO₄-rich sublayers. Thermodynamic calculations confirmed the favorable formation of TiO₂, Al₂O₃, Nb₂O₅, and AlNbO₄ at high temperatures. However, the reaction between Nb₂O₅ and Al₂O₃ hinders the formation of a protective Al₂O₃ layer. Increasing the Nb content was found to replace Ti atoms, reducing the diffusion rate of oxygen and simultaneously decreasing the thickness of porous TiO₂ regions. Nevertheless, the inadequate rate of aluminum diffusion inhibited adequate Al₂O₃ formation, leading to limited overall oxidation protection. These findings elucidate the composition–oxidation relationship in Ti₂AlNb-based alloys and provide valuable insights for tailoring Nb and Al contents to achieve a balanced combination of mechanical properties and high-temperature oxidation resistance. Full article

To validate a positive relationship between air temperature (T) and atmospheric substances (S/G, a ratio of diffuse solar radiation to global solar radiation) found at four typical stations on the Earth, and a further investigation was conducted. Based on the analysis of long-term solar radiation, atmospheric substances, and air temperature at 29 representative stations of baseline surface radiation network (BSRN) in the world, the relationships and the mechanisms between air temperature and atmospheric substances were studied in more detail. A universal non-linear relationship between T and S/G was still found, which supported the previous relationship between T and S/G. This further revealed that a high (or low) air temperature is strongly associated with large (or small) amounts of atmospheric substances. The mechanism is that all kinds of atmospheric substances can keep and accumulate solar energy in the atmosphere and then heat the atmosphere, causing atmospheric warming at the regional and global scales. Therefore, it is suggested to reduce the direct emissions of all kinds of atmospheric substances (in terms gases, liquids and particles, and GLPs) from the natural and anthropogenic sources, and secondary formations produced from atmospheric compositions via chemical and photochemical reactions (CPRs) in the atmosphere, to slow down the regional and global warming through our collective efforts, by all mankind and all nations. Air temperature increased at most BSRN stations and many sites in China, and decreased at a small number of BSRN stations during long time scales, revealing that the mechanisms of air temperature change were very complex and varied with region, atmospheric substances, and the interactions between solar radiation, GLPs, and the land. Full article

Searching anode materials is an important task for the development of sodium-ion batteries. In this regard, bronze-phase titanium dioxide, TiO₂(B), has been considered as one of the promising materials, owing to its crystal structure with open channels and voids facilitating Na⁺ diffusion and storage. However, the electrochemical de-/sodiation mechanism of TiO₂(B) has not been clearly comprehended, and further experiments are required. Herein, in situ and ex situ observations by a combination of X-ray photoelectron spectroscopy, X-ray diffraction, Raman spectroscopy, gas chromatography–mass spectrometry was used to provide additional insights into the electrochemical reaction scenario of bronze-phase TiO₂ in Na-ion batteries. The findings reveal that de-/sodiation of TiO₂(B) occurs through a reversible intercalation reaction and without the involvement of the conversion reaction (no metallic titanium is formed and no oxygen is released). At the same time, upon the first Na⁺ uptake process, crystalline TiO₂(B) becomes partially amorphous, but is still driven by the Ti⁴⁺/Ti³⁺ redox couple. Importantly, TiO₂(B) has pseudocapacitive electrochemical behavior during de-/sodiation based on a quantitative analysis of the cyclic voltammetry data. The results obtained in this study complement existing insights into the sodium storage mechanisms of TiO₂(B) and provide useful knowledge for further improving its anode performance for SIBs application. Full article