Search Results (1,847)

Barium titanate (BaTiO₃) has long been recognized as a promising photocatalyst for solar-driven water splitting due to its unique ferroelectric, piezoelectric, and electronic properties. This review provides a comprehensive analysis of atomistic simulation studies of BaTiO₃, highlighting the role of density functional theory (DFT), ab initio molecular dynamics (MD), and classical all-atom MD in exploring its photocatalytic behavior, in line with various experimental findings. DFT studies have offered valuable insights into the electronic structure, density of state, optical properties, bandgap engineering, and other features of BaTiO₃, while MD simulations have enabled dynamic understanding of water-splitting mechanisms at finite temperatures. Experimental studies demonstrate photocatalytic water decomposition and certain modifications, often accompanied by schematic diagrams illustrating the principles. This review discusses the impact of doping, surface modifications, and defect engineering on enhancing charge separation and reaction kinetics. Key findings from recent computational works are summarized, offering a deeper understanding of BaTiO₃’s photocatalytic activity. This study underscores the significance of advanced multiscale simulation techniques for optimizing BaTiO₃ for solar water splitting and provides perspectives on future research in developing high-performance photocatalytic materials. Full article

This study investigates the thermal dynamics and material behavior involved in the baking process for Lebanese flatbread, focusing on the heat transfer mechanisms, water loss, and dough expansion under high-temperature conditions. Despite previous studies on flatbread baking using impingement or conventional ovens, this work presents the first experimental investigation of the traditional Lebanese flatbread baking process under realistic industrial conditions, specifically using a high-temperature tunnel oven with direct flame heating, extremely short baking times (~10–12 s), and peak temperatures reaching ~650 °C, which are essential to achieving the characteristic pocket formation and texture of Lebanese bread. This experimental study characterizes the baking kinetics of traditional Lebanese flatbread, recording mass loss pre- and post-baking, thermal profiles, and dough expansion through real-time temperature measurements and video recordings, providing insights into the dough’s thermal response and expansion behavior under high-temperature conditions. A custom-designed instrumented oven with a steel conveyor and a direct flame burner was employed. The dough, prepared following a traditional recipe, was analyzed during the baking process using K-type thermocouples and visual monitoring. Results revealed that Lebanese bread undergoes significant water loss due to high baking temperatures (~650 °C), leading to rapid crust formation and pocket development. Empirical equations modeling the relationship between baking time, temperature, and expansion were developed with high predictive accuracy. Additionally, an energy analysis revealed that the total energy required to bake Lebanese bread is approximately 667 kJ/kg, with an overall thermal efficiency of only 21%, dropping to 16% when preheating is included. According to previous CFD (Computational Fluid Dynamics) simulations, most heat loss in similar tunnel ovens occurs via the chimney (50%) and oven walls (29%). These findings contribute to understanding the broader thermophysical principles that can be applied to the development of more efficient baking processes for various types of bread. The empirical models developed in this study can be applied to automating and refining the industrial production of Lebanese flatbread, ensuring consistent product quality across different baking environments. Future studies will extend this work to alternative oven designs and dough formulations. Full article

The synthesis of “green ammonia” from “green hydrogen” represents a critical pathway for renewable energy integration and industrial decarbonization. This study investigates the green ammonia synthesis process using an axial–radial fixed-bed reactor equipped with three catalyst layers. A simplified two-dimensional physical model was developed, and a multiscale simulation approach combining computational fluid dynamics (CFD) with physics-informed neural networks (PINNs) employed. The simulation results demonstrate that the majority of fluid flows axially through the catalyst beds, leading to significantly higher temperatures in the upper bed regions. The reactor exhibits excellent heat exchange performance, ensuring effective preheating of the feed gas. High-pressure zones are concentrated near the top and bottom gas outlets, while the ammonia mole fraction approaches 100% near the bottom outlet, confirming superior conversion efficiency. By integrating PINNs, the prediction accuracy was substantially improved, with flow field errors in the catalyst beds below 4.5% and ammonia concentration prediction accuracy above 97.2%. Key reaction kinetic parameters (pre-exponential factor k₀ and activation energy Ea) were successfully inverted with errors within 7%, while computational efficiency increased by 200 times compared to traditional CFD. The proposed CFD–PINN integrated framework provides a high-fidelity and computationally efficient simulation tool for green ammonia reactor design, particularly suitable for scenarios with fluctuating hydrogen supply. The reactor design reduces energy per unit ammonia and improves conversion efficiency. Its radial flow configuration enhances operational stability by damping feed fluctuations, thereby accelerating green hydrogen adoption. By reducing fossil fuel dependence, it promotes industrial decarbonization. Full article

As the core equipment for efficient wastewater treatment, the internal structure of microporous aeration bioreactors directly determines the mass transfer efficiency and treatment performance. Based on Computational Fluid Dynamics (CFD) technology, this study explores the optimization mechanism of a Spherical Grid-Structured on the internal flow field of the reactor through a 3D numerical simulation system, aiming to improve the aeration efficiency and resource utilization. This study used a combination of experimental and numerical simulations to compare and analyze different configurations of the Spherical Grid-Structure. The simulation results show that the optimal equilibrium of the flow field inside the reactor is achieved when the diameter of the grid sphere is 2980 mm: the average flow velocity is increased by 22%, the uniformity of the pressure distribution is improved by 25%, and the peak turbulent kinetic energy is increased by 30%. Based on the Kalman vortex street theory, the periodic vortex induced by the grid structure refines the bubble size to 50–80 microns, improves the oxygen transfer efficiency by 20%, increases the spatial distribution uniformity of bubbles by 35%, and significantly reduces the dead zone volume from 28% to 16.8%, which is a decrease of 40%. This study reveals the quantitative relationship between the structural parameters of the grid and the flow field characteristics through a pure numerical simulation, which provides a theoretical basis and quantifiable optimization scheme for the structural design of the microporous aeration bioreactor, which is of great significance in promoting the development of low-energy and high-efficiency wastewater treatment technology. Full article

Background: A precise drug delivery system enables the optimization of treatments with minimal side effects if it can deliver medication only when activated by a specific light source. This study presents a controlled drug delivery system based on poly(lactic-co-glycolic acid) (PLGA) microparticles (MPs) designed for the sustained release of vancomycin hydrochloride. Methods: The MPs were co-loaded with indocyanine green (ICG), a near-infrared (NIR) responsive agent, and fabricated via the double emulsion method.They were characterized for stability, surface modification, biocompatibility, and antibacterial efficacy. Results: Dynamic light scattering and zeta potential analyses confirmed significant increases in particle size and surface charge reversal following chitosan coating. Scanning electron microscopy revealed uniform morphology in uncoated MPs (1–10 $\mathsf{\mu }$m) and irregular surfaces post-coating. Stability tests demonstrated drug retention for up to 180 days. Among formulations, PVI1 exhibited the highest yield (76.67 ± 1.3%) and encapsulation efficiency (56.2 ± 1.95%). NIR irradiation (808 nm) enhanced drug release kinetics, with formulation PVI4 achieving over 48.9% release, resulting in improved antibacterial activity. Chitosan-coated MPs (e.g., PVI4-C) effectively suppressed drug release without NIR light for up to 8 h, with cumulative release reaching only 10.89%. Without NIR light, bacterial colonies exceeded 1000 CFU; NIR-triggered release reduced them below 120 CFU. Drug release data fitted best with the zero-order and Korsmeyer–Peppas models, suggesting a combination of diffusion-controlled and constant-rate release behavior. Conclusions: These results demonstrate the promise of chitosan-coated NIR-responsive PLGA MPs for precise, on-demand antibiotic delivery and improved antibacterial performance. Full article

As economically important sympatric species in the Northwest Pacific, the Japanese sardine (Sardinops melanostictus) and Chub mackerel (Scomber japonicus) exhibit significant biological interactions. Understanding the impact of interspecies competition on their habitat dynamics can provide crucial insights for the sustainable development and management of these interconnected species resources. This study utilizes fisheries data of S. melanostictus and S. japonicus from the Northwest Pacific, collected from June to November between 2017 and 2020. We integrated various environmental parameters, including temperature at different depths (0, 50, 100, 150, and 200 m), eddy kinetic energy (EKE), sea surface height (SSH), chlorophyll-a concentration (Chl-a), and the oceanic Niño index (ONI), to construct interspecific competition species distribution model (icSDM) for both species. We validated these models by overlaying the predicted habitats with fisheries data from 2021 and performing cross-validation to assess the models’ reliability. Furthermore, we conducted correlation analyses of the habitats of these two species to evaluate the impact of interspecies relationships on their habitat dynamics. The results indicate that, compared to single-species habitat models, the interspecific competition species distribution model (icSDM) for these two species exhibit a significantly higher explanatory power, with R² values increasing by up to 0.29; interspecific competition significantly influences the habitat dynamics of S. melanostictus and S. japonicus, strengthening the correlation between their habitat changes. This relationship exhibits a positive correlation at specific stages, with the highest correlations observed in June, July, and October, at 0.81, 0.80, and 0.88, respectively; interspecific competition also demonstrates stage-specific differences in its impact on the habitat dynamics of S. melanostictus and S. japonicus, with the most pronounced differences occurring in August and November. Compared to S. melanostictus, interspecific competition is more beneficial for the expansion of the optimal habitat (HIS ≥ 0.6) for S. japonicus and, to some extent, inhibits the habitat expansion of S. melanostictus. The variation in migratory routes and predatory interactions (with larger individuals of S. japonicus preying on smaller individuals of S. melanostictus) likely constitutes the primary factors contributing to these observed differences. Full article

The removal of antibiotics from aqueous media along with their recovery is still an open research topic, due to their practical and economical importance. Adsorption allows these two objectives to be achieved, provided that the adsorbent used is chemically and mechanically stable and has a low preparation cost. In this study, PET (polyethylene terephthalate) fibers, obtained by mechanically processing PET waste, were used for the adsorption of rifampicin (RIF) and rifaximin (RIX) antibiotics from aqueous media. The experimental adsorption capacity of PET fibers for the two antibiotics (RIF and RIX) was determined at different pH values (2.0–6.5), adsorbent dose (0.4–20.0 g/L), contact time (5–1440 min), initial antibiotic concentration (4.0–67.0 mg/L), and temperature (10, 22, and 50 °C); the experimental values of these parameters were analyzed using a neuro-evolutive technique (ANE) combining sequential deep learning (DL) models with a differential evolution algorithm. The obtained optimal ANN-DL algorithm was then used to obtain the optimal models for the adsorption of RIF and RIX on PET fibers, which should adequately describe the adsorption dynamics for both antibiotics. The adsorption processes are spontaneous and endothermic (ΔG < 0, ΔH > 0) and are described by the Langmuir model (R² > 0.97) and the pseudo-second order kinetic model (R² > 0.99). The retention of RIF and RIX on the surface of PET fibers occurs through physicochemical interactions, and the FTIR spectra and microscopic images support this hypothesis. The presence of inorganic anions in the aqueous solution leads to an increase in the adsorption capacities of RIF (max. 7.6 mg/g) and RIX (max. 3.6 mg/g) on PET fibers, which is mainly due to the ordering of water molecules in the solution. The experimental results presented in this study allowed for the development of the adsorption mechanism of RIF and RIX on PET fibers, highlighting the potential practical applications of these adsorption processes. Full article

Thermovinification has emerged as a rising alternative method in red wine production, gaining popularity among winemakers. The use of autochthonous yeasts isolated from grapes is also an interesting practice that contributes to the creation of wine with a distinctive regional character. This research investigated how combining thermovinification with autochthonous yeast strains influences the fermentation dynamics of Syrah wine. Six treatments were conducted, combining the use of commercial and two autochthonous yeasts with traditional vinification (7-day maceration) and thermovinification (65 °C for 2 h) processes. Sugars and alcohols were quantified during alcoholic fermentation by high-performance liquid chromatography with refractive index detection. Cell viability and kinetic parameters, such as ethanol formation rate and sugar consumption, were also evaluated. The Syrah wine’s composition was characterized by classical wine analyses (OIV procedures). The results showed that cell viability was unaffected by thermovinification. Thermovinification associated with autochthonous yeasts improved the efficiency of alcoholic fermentation. Thermovinified wines also yielded a higher alcohol content (13.9%). Future studies should investigate how thermovinification associated with autochthonous yeasts affects the metabolomic and flavoromic properties of Syrah wine and product acceptability. Full article

Developing precision models to describe agricultural growth is a necessary step to promote sustainable agriculture and increase resource circulation. In this study, the researchers hydroponically cultivated Bibb lettuce (Lactuca sativa) across a variety of nitrogen, phosphorus, and potassium (NPK)-limited treatments and developed robust data-driven kinetic models observing nutrient uptake, biomass growth, and tissue composition based on all three primary macronutrients. The resulting Dynamic μ model is the first to integrate plant maturity’s impact on growth rate, significantly improving model accuracy across limiting nutrients, treatments, and developmental stages. This reduced error supports this simple expansion as a practical and necessary inclusion for agricultural kinetic modeling. Furthermore, analysis of nutrient uptake refines the ideal hydroponic nutrient balance for Bibb lettuce to 132, 35, and 174 mg L⁻¹ (N, P, and K, respectively), while qualitative cell yield analysis identifies minimum nutrient thresholds at approximately 26.2–41.7 mg-N L⁻¹, 3.7–5.6 mg-P L⁻¹, and 17.4–31.5 mg-K L⁻¹ to produce compositionally healthy lettuce. These findings evaluate reclaimed wastewater’s ability to offset the fertilizer burden for lettuce by 23–45%, 14–57%, and 3–23% for N, P, and K and guide the required minimum amount of wastewater pre-processing or nutrient supplements needed to completely fulfill hydroponic nutrient demands. Full article

This study presents a detailed analysis of the combustion dynamics of stoichiometric H₂–air and CH₄–air mixtures in a 20 L closed vessel over an initial temperature range of 298–423 K. We integrate experimental pressure–time P(t) measurements with numerical analysis to extract laminar burning velocity (LBV) and deflagration index (K_G) values, and we assess three independent kinetic mechanisms (KiBo_MU, University of San Diego, Lund University) via simulations. For H₂–air, LBV increases from 0.50 m/s at 298 K to 0.94 m/s at 423 K (temperature exponent α ≈ 1.79), while for CH₄–air, LBV rises from 0.36 m/s to 0.96 m/s (α ≈ 2.82). In contrast, the deflagration index K_G decreases by ca. 20% for H₂–air and ca. 30% for CH₄–air over the same temperature span. The maximum explosion pressure (P_max) and peak pressure rise rate ((dP/dt)_max) also exhibit systematic increases with temperature. A comparison with model predictions shows agreement within experiments, providing data for safety modeling and kinetic mechanism validation in H₂- and CH₄-based energy systems. Full article

Background/Objectives: Alectinib, a second-generation tyrosine kinase inhibitor indicated for the treatment of non-small-cell lung cancer (NSCLC), exhibits suboptimal oral bioavailability, primarily attributable to its inherently low aqueous solubility and limited dissolution kinetics. This study aimed to enhance Alectinib’s solubility and therapeutic efficacy by formulating a G4-NH2-PAMAM dendrimer complex. Methods: The complex was prepared using the organic solvent evaporation method and characterized by DSC, FTIR, dynamic light scattering (DLS), and zeta potential measurements. A validated high-performance liquid chromatography (HPLC) method quantified the Alectinib. In vitro drug release studies compared free Alectinib with the G4-NH2-PAMAM dendrimer complex. Cytotoxicity against NSCLC cell line A549 was assessed using MTT assays, clonogenic assay, and scratch-wound assay. Xenograft effect was investigated in the H460 lung cell line. Pharmacokinetic parameters were evaluated in rats using LC–MS/MS. Results: Alectinib exhibited an encapsulation efficiency of 59 ± 5%. In vitro release studies demonstrated sustained drug release at pH 6.8 and faster degradation at pH 2.5. Anticancer activity in vitro showed comparable efficacy to free Alectinib, with 98% migration inhibition. In vivo tumor suppression studies revealed near-complete tumor regression (~100%) after 17 days of treatment, compared to 75% with free Alectinib. Pharmacokinetic analysis indicated enhanced absorption (shorter Tmax), prolonged systemic circulation (longer half-life), and higher bioavailability (increased AUC) for the dendrimer-complexed drug. Conclusions: These findings suggest that the G4-NH2-PAMAM dendrimer system significantly improves Alectinib’s pharmacokinetics and therapeutic potential, making it a promising approach for NSCLC treatment. Full article

This study systematically investigated the corrosion evolution and protective mechanisms of X80 pipeline steel in Xinjiang’s saline soil environments under freeze–thaw cycling conditions. Combining regional soil characterization with laboratory-constructed corrosion systems, we employed electrochemical impedance spectroscopy, potentiodynamic polarization, and surface analytical techniques to quantify temporal–spatial corrosion behavior across 30 freeze–thaw cycles. Experimental results revealed a distinctive corrosion resistance pattern: initial improvement (cycles 1–10) attributed to protective oxide layer formation, followed by accelerated degradation (cycles 10–30) due to microcrack propagation and chloride accumulation. Synchrotron X-ray diffraction analyses identified sulfate–chloride ion synergism as the primary driver of localized corrosion disparities in heterogeneous soil matrices. A comparative evaluation of asphalt-coated specimens demonstrated a 62%–89% corrosion rate reduction, with effectiveness directly correlating with coating integrity and thickness (200–500 μm range). Molecular dynamics simulations using Materials Studio revealed atomic-scale ion transport dynamics at coating–substrate interfaces, showing preferential Cl⁻ permeation through coating defects. These multiscale findings establish quantitative relationships between environmental stressors, coating parameters, and corrosion kinetics, providing a mechanistic framework for optimizing protective coatings in cold-region pipeline applications. Full article

Direct air capture (DAC), as a complementary strategy to carbon capture and storage (CCS), offers a scalable and sustainable pathway to remove CO₂ directly from the ambient air. This study presents a detailed evaluation of the amine-functionalised metal-organic framework (MOF) sorbent, mmen-Mg₂(dobpdc), for DAC using a temperature–vacuum swing adsorption (TVSA) process. While this sorbent has demonstrated promising performance in point-source CO₂ capture, this is the first dynamic simulation-based study to rigorously assess its effectiveness for low-concentration atmospheric CO₂ removal. A transient one-dimensional TVSA model was developed in Aspen Adsorption and validated against experimental breakthrough data to ensure accuracy in capturing both the sharp and gradual adsorption kinetics. To enhance process efficiency and sustainability, this work provides a comprehensive parametric analysis of key operational factors, including air flow rate, temperature, adsorption/desorption durations, vacuum pressure, and heat exchanger temperature, on process performance, including CO₂ purity, recovery, productivity, and specific energy consumption. Under optimal conditions for this sorbent (vacuum pressure lower than 0.15 bar and feed temperature below 15 °C), the TVSA process achieved ~98% CO₂ purity, recovery over 70%, and specific energy consumption of about 3.5 MJ/KgCO₂. These findings demonstrate that mmen-Mg₂(dobpdc) can achieve performance comparable to benchmark DAC sorbents in terms of CO₂ purity and recovery, underscoring its potential for scalable DAC applications. This work advances the development of energy-efficient carbon removal technologies and highlights the value of step-shape isotherm adsorbents in supporting global carbon-neutrality goals. Full article

Ultra-high-temperature and pressure downhole environments pose challenges for conventional electronic instruments to adapt to high-temperature formations, thereby restricting the application of downhole electronic tool technology in deep and ultra-deep wells. Given the aforementioned limitation of electronic inclination measurement systems, specifically their poor temperature resistance, this study proposes a novel shunt flow control method. This method employs a mechanical structure to overcome temperature constraints: gravitational torque generated by the mechanical structure is utilized to control valve opening and regulate flow rate. By converting sensed well inclination information into changes in flow rate, this approach enables the transformation of well inclination sensing and its associated signals. In this study, a kinetic analysis model of the shunt-regulating valve spool was established. Using computational fluid dynamics (CFD) simulations, the flow characteristics of the regulating spool were analyzed under varying valve openings. The structure of the flow control valve was optimized with the goal of maximizing internal flow. Finally, the reliability of the designed structure for well deviation sensing and flow control was verified using simulation experimental studies and theoretical analyses. Full article

Metakaolin-based geopolymers with different molar ratios of Si/Al were synthesized and utilized as an efficient adsorbent for the removal of methylene blue (MB) as a model cationic dye from aqueous solution. Various analytical techniques were employed to characterize the synthesized geopolymers. The influence of the main operation conditions on the adsorption kinetics of MB onto the geopolymer was examined under various operating conditions. Results showed a significant maximum MB adsorption capacity at the temperature of 30 °C for all four types of geopolymers studied (designated as A, B, C, and D) up to 35.3, 23.6, 25.5, and 19.0 mg g⁻¹, respectively. The corresponding order of Si/Al ratio was A < C < B < D. Adsorption kinetics was so fast and reached equilibrium in 10 min, and the experimental results were described using the adsorption dynamic intraparticle model (ADIM). The equilibrium data for MB removal was in agreement with the Langmuir isotherm. Full article