Search Results (3,229)

Nd₂NiO_4+δ was investigated as a Ruddlesden–Popper (RP) cathode material for intermediate-temperature solid oxide fuel cells (IT-SOFCs), with particular emphasis on its electrochemical performance and oxygen reduction reaction mechanism. The material was synthesized via a polymeric sol–gel route derived from Pechini’s method and evaluated in symmetric cells using Ce_0.9Gd_0.1O_2−δ (GDC) as the electrolyte. X-ray diffraction confirmed the formation of a single RP phase and good chemical compatibility with GDC after thermal treatments at 800 °C. Cathode layers with thicknesses of 8–12 µm were deposited by dip-coating. Electrical conductivity measurements revealed a thermally activated semiconducting behavior governed by Ni²⁺/Ni³⁺ small-polaron hopping, with an activation energy of ~1.08 eV. Electrochemical impedance spectroscopy showed a strong temperature dependence of the area-specific resistance, decreasing from 9.18 Ω·cm² at 600 °C to 0.39 Ω·cm² at 800 °C. Distribution of relaxation times (DRT) analysis enabled the identification of the dominant electrochemical processes, indicating that oxygen surface exchange reactions are more favorable than charge transfer at the cathode–electrolyte interface, which remains the main limiting step. These results demonstrate that Nd₂NiO_4+δ is a promising cathode for IT-SOFC operation, while further optimization of the electrode–electrolyte interface is required to enhance its oxygen reduction kinetics. Full article

Vehicular Ad Hoc Network (VANET) traffic–network co-simulation is a foundational methodology for the engineering evaluation of vehicle-to-everything (V2X) protocols and cooperative Intelligent Transportation System (ITS) applications before field deployment. However, with research objectives and experimental conditions varying widely, existing studies still lack a systematic paradigm for parameter configuration and experimental workflows. As a result, researchers often rely on experience-based settings, which can bring high time and computational overhead, long experimental cycles, and limited reproducibility. To address these issues, this paper proposes a simulation cost modeling and configuration optimization methodology for traffic–network co-simulation. By profiling and structurally modeling key overheads, such as initialization and traffic- and network-side execution, we characterize how traffic, network, and control parameters jointly affect total simulation overhead. We formulate a minimum-cost configuration optimization model under constraints of statistical validity and experimental comparability. We further develop a configuration solving mechanism and a structured workflow for simulation experiment configuration to complement empirical tuning with a more systematic approach, thereby improving the reproducibility of simulation studies. The study is grounded in a representative urban road-network co-simulation scenario based on Simulation of Urban MObility (SUMO), Veins, and Objective Modular Network Testbed in C++ (OMNeT++). Simulation results show that the proposed method reduces simulation overhead while keeping conclusions on key performance metrics consistent, thereby providing a more efficient and statistically credible evaluation basis for application-oriented urban VANET studies related to traffic safety, transportation efficiency, and wireless-system performance. Full article

Cu₂ZnSn(S,Se)₄ (CZTSSe) is a candidate thin-film photovoltaic material; however, its performance is restricted by innate defect-induced nonradiative recombination. Low-concentration Ge doping has been identified as an efficient way to mitigate these defects, but the selenization temperature remains an important process parameter that governs the structure and optoelectronic characteristics of CZTSSe absorbers. In the present work, low-concentration Ge-doped Cu₂ZnSn_0.95Ge_0.05S₄ (CZTGS) precursor films were synthesized through a green, n-butylammonium butyrate-based solution approach. The effects of the selenization temperature (530–570 °C) on the microstructure, composition, and photovoltaic performance of Cu₂ZnSn_0.95Ge_0.05(S,Se)₄ (CZTGSSe) films and devices were comprehensively investigated. X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), energy-dispersive X-ray spectrometer (EDS), atomic force microscopy (AFM) were performed to comprehensively characterize the synthesized samples, and the results suggested that the selenization temperature dramatically altered the film grain growth, crystallinity, elemental retention and surface roughness. Specifically, the film that underwent selenization at 550 °C presented the best crystallinity, which was accompanied by large-scale even grains, efficient Ge⁴⁺ addition to the kesterite lattice and the lowest surface roughness. These better properties in terms of structure and composition resulted in the lowest carrier transport resistance (R_s = 8.6 Ω∙cm²), improved recombination resistance (R_j = 5.9 kΩ∙cm²), inhibited nonradiative recombination, and prolonged carrier lifetime (τ_EIS = 35.8 μs). Therefore, the resulting CZTGSSe thin-film solar cell had an 8.69% better power conversion efficiency (PCE), while its open-circuit voltage (V_OC) was 0.42 V, the fill factor (FF) was 55.51%, and the short-circuit current density (J_SC) was 37.71 mA·cm⁻². Our results elucidate the mechanism by which the selenization temperature regulates low-concentration Ge-doped kesterite devices and provide more insights into the optimization of processes for cost-effective, high-performance, and green thin-film solar cells. Full article

A novel cyanide-free gold electroplating bath was developed with 2-hydroxyphosphonoacetic acid (HPAA) as the core complexing agent in this work. Scanning electron microscopy (SEM) observations demonstrate that the obtained gold electrodeposits possess a smooth and compact surface morphology. The crystal structure of the gold electrodeposits was characterized via X-ray diffraction (XRD), and the coating–substrate adhesion was systematically evaluated through scratch tests. Molecular dynamics (MD) simulations were performed to investigate the adsorption interaction between HPAA and metal (Au/Ni) surfaces. The MD simulation results show that all the studied phosphonate-containing derivatives can strongly adsorb on the gold surface and exert a significant inhibitory effect on the electroreduction of gold ions during electrodeposition. Cyclic voltammetry (CV) and other electrochemical tests reveal that the cathodic reduction peak potential of gold shifts significantly negatively after the addition of phosphonate-based organic additives, which effectively enhances the cathodic polarization of gold deposition, delays the gold nucleation rate, and refines the grain size of electrodeposits, ultimately yielding gold electrodeposits with a denser and smoother surface. Owing to its environmental benignity, excellent process stability and superior coating performance, this cyanide-free gold electroplating system exhibits broad application prospects in the field of modern green surface engineering. Full article

Titanium dioxide (TiO₂) is a versatile material that exhibits a high refractive index, strong light-scattering capability, effective UV-absorption, wide band gap semiconductor behavior (3.0–3.2 eV), and excellent chemical stability. Owing to this unique combination of properties, TiO₂ is widely used in applications such as cosmetic and healthcare products, architectural and automotive coatings, and photocatalytic degradation of environmental pollutants. In photocatalytic applications, the crystal structure, phase composition and electronic properties of TiO₂ play a critical role in determining its performance. In the present study, TiO₂ nanotubes were synthesized by anodization of Ti° coatings deposited via a semi-industrial arc-PVD process. A post-anodization heat treatment was carried out at 430 °C for 1 h to promote the formation of the anatase phase within the TiO₂ nanotube structures. The structural characterization of the synthesized film was performed using X-ray diffraction (XRD) and Rietveld refinement. This methodology enabled the identification of the formed oxide phases, structure, and crystalline, confirming the formation of mixed oxides in the coating. To address the difficulty of refinement of these crystalline phases, the Le Bail method was applied. This refinement strategy allowed the identification of the crystalline phases that are present in the Ti_xO_y coating, including a hexagonal structure characteristic of α-Ti (space group P63/mmc, No. 194), the tetragonal anatase TiO₂ (space group I41/amd, No. 141) phase, and the trigonal Ti₂O₃ phase (space group R-3/c No. 167). Key crystallographic parameters such as lattice constants, bond lengths and angles, crystallite sizes, unit cell distortion and electron density were systematically evaluated for each phase. In addition, the Wyckoff positions and interatomic distances of the constitutive atoms were calculated, providing a comprehensive description of the TiO₂+Ti₂O₃/Ti° crystallographic system. The topographic and surface oxidation states were recorded by using profilometry and X-ray photoelectron spectroscopy, respectively. Full article

Layered nickel-rich cathodes are regarded as promising cathode materials for lithium-ion batteries (LIBs) due to their higher electrochemical capacities and lower cost. However, the development and commercial application of nickel-rich cathodes are severely hindered by significant capacity fading under a high charge cut-off voltage (4.5 V), which arises from interfacial instability and bulk structural degradation during charge–discharge processes. In this study, a two-step double-coating strategy was innovatively adopted to successfully synthesize Al₂O₃/LiBO₂ co-coated LiNi_0.71Co_0.09Mn_0.2O₂ cathode material (denoted as NCM-Al/B). X-ray photoelectron spectroscopy (XPS) verified that Al existed stably in the form of Al³⁺, and B formed B-O-M covalent bonds with transition metals (Ni/Co/Mn), constructing a dual-element synergistic interface. This interface significantly reduced the surface Ni³⁺ content and enhanced the structural stability by suppressing the H₂→H₃ phase transition. The NCM-Al/B material exhibits excellent electrochemical performance: it maintains a remarkable cycling stability with a capacity retention of 91.6% after 100 cycles at 1 C and 25 °C and delivers a discharge capacity of 156.6 mAh·g⁻¹ with a capacity retention of 75.4% after 100 cycles at a high rate of 1 C. This work establishes a chemically driven double-coating strategy and provides a new paradigm for optimizing the performance of high-nickel cathode materials. Full article

The adsorption and activation of CO₂ on Cu_xSc_y nanoclusters with x + y equal to 4 were analyzed using DFT and PDOS and TDOS signatures. The geometries of Cu₃Sc, Cu₂Sc₂, and CuSc₃ were optimized in the gas phase, and the minima were verified by frequencies in ORCA using M06-2X/def2-TZVP. Multiplicities 1, 3, and 5, temperatures between 298 and 400 K, and four CO₂ coordination modes R1 to R4 were evaluated. Naked and complex cluster comparison panels were constructed, and two energy windows, −18 to −10 eV and −8 to 6 eV around the Fermi level, were analyzed, complemented by frontier orbitals and charge maps. Thermodynamics indicated that mode and multiplicity control the adsorption energy, with ANOVA p-values of 0.002 and 0.008, while temperature was not significant (p = 0.682). In Cu₃Sc–C₂v(1), the R1 singlet at 298 K showed E_ads −33.43 kcal·mol⁻¹ with spin contamination, while alternative modes in the singlet were unfavorable. In PDOS and TDOS, the bare cluster exhibits a Cu d band at −11 to −10 eV and a valley around −5 eV. The exergonic complexes show CO₂ signals near the Fermi level, superimposed on Cu and Sc states, with state filling and broadening. Transferable indicators based on CO₂ intensity in the −8 to 6 eV range and metal–adsorbate overlap are proposed as predictors of exergonic adsorption. Full article

This study reports the valorization of oil palm empty fruit bunches into cellulose nanocrystals (CNCs) for the removal of the chemical oxygen demand (COD) from industrial wastewater generated by the same processing sector. Cellulose I_β was first isolated through sequential bleaching, delignification, and mercerization, and two hydrolysis routes were evaluated to obtain CNCs: a concentrated acid route (60% v/v H₂SO₄, 50 °C, 60 min) for CNCs-1 and a low-acid, long-duration route (1% v/v H₂SO₄, 80 °C, 12 h) for CNCs-2. Rietveld refinement of the X-ray diffractograms confirmed the polymorphic transition, assigning cellulose I_β to the intermediate materials and cellulose II to the CNC samples, with crystallite sizes of 4.99 nm for CNCs-1 and 5.43 nm for CNCs-2. Attenuated Total Reflectance–Fourier Transform Infrared (ATR-FTIR) spectroscopy analysis showed the progressive removal of lignin and hemicellulose and supported the cellulose I_β to II transition through changes in hydroxyl bonding and crystallinity-related bands. Preliminary adsorption tests showed better COD removal with CNCs-2, which were therefore selected for optimization using a Box–Behnken design with the adsorbent mass, pH, and contact time as variables. The quadratic model was significant (R² = 0.9675; predicted R² = 0.8908), and the maximum COD removal reached 91.47%, decreasing the COD concentration from 2459.0 to 209.85 mg L⁻¹ under the optimum conditions of 0.09 g CNCs-2, pH 3, and 20 min. These results highlight cellulose II nanocrystals derived from oil palm waste as a promising and scalable adsorbent for industrial wastewater treatment. Full article

The study investigates the catalytic activity of vanadium-containing catalysts in the selective oxidation of 4-methylpyridine (4-MP) in the gas phase. V-Cr, V-Ti, and V-Ti-Cr catalysts were synthesised and studied. The phase composition and structural features of the catalysts were determined by X-ray diffraction (XRD) and Raman spectroscopy, and their thermal stability was investigated using thermogravimetric analysis (TGA/DTA). Textural characteristics were evaluated by low-temperature nitrogen adsorption–desorption (BET, BJH), surface morphology was studied using scanning electron microscopy (SEM), and the distribution of elements was investigated using energy-dispersive X-ray spectroscopy (EDX). The chemical composition of the catalysts was determined using inductively coupled plasma atomic emission spectrometry (ICP-OES) and catalytic activity was evaluated in the selective gas-phase oxidation reaction of 4-methylpyridine in the temperature range 280–380 °C. It was found that an increase in temperature is accompanied by an increase in the conversion of 4-methylpyridine, but at the same time, deep oxidation reactions intensify. The best result is achieved on the V-Ti-Cr catalyst, for which the conversion of 4-MP reaches 86.88% and the selectivity is 73.06% at 320 °C. However, V-Ti provides moderate stable performance, while V-Cr demonstrates relatively low efficiency. Thus, it can be concluded that the nature of the temperature dependence of 4-methylpyridine conversion reflects the different nature of the active centres and their stability. Full article

A conceptually consistent understanding is sought for the interactions sampled by the imaginary cubic oscillator with potential $V^{\left(ICO\right)}\left(x\right)=\mathrm{i}{x}^3$, which is by itself not acceptable as a meaningful quantum model due to a combination of its non-Hermiticity, unboundedness, and most of all the Riesz-basis non-diagonalizability of the Hamiltonian, known as its intrinsic exceptional point (IEP) feature. For the purposes of a perturbation-theory-based simulation of the emergence of such a singular system, a simplified (though not too strictly related) toy-model Hamiltonian is proposed. It combines an $N-$point discretization of the real line of coordinates with an ad hoc interaction in a two-parametric N-by-N-matrix Hamiltonian $H=H^{\left(N\right)}(A,B)$. After such a simplification, one can still encounter a somewhat weaker form of non-diagonalizability at the conventional Kato’s exceptional-point (EP) limit of parameters $(A,B)\to (A^{\left(EP\right)},B^{\left(EP\right)})$. The IEP-non-diagonalizability phenomenon itself appears mimicked by the less enigmatic EP degeneracy of the discrete toy model, especially at large $N\gg 1$. What we gain is that, in contrast to the IEP case, the regularization of the simplified toy model in vicinity to the black conventional EP becomes feasible. Full article

Biochar provides a porous scaffold, conductive carbon framework and redox-active surface functional that can promote microbial attachment and extracellular electron flow. However, how feedstock-dependent biochar properties regulate the biochar–cell interface and microbial metabolism during contaminant removal remains insufficiently understood. Here, biochar derived from rice husk, corn straw and corn cob was used to immobilize Pseudomonas chlororaphis for triclocarban removal in batch microcosms. Multiscale analyses, including scanning electron microscopy (SEM), fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV), (electrochemical impedance spectroscopy (EIS) and liquid chromatography–mass spectrometryLC-MS, were combined to link the biochar structure, interface and extracellular metabolism signatures with triclocarban (TCC) removal. Compared with free cells, all composites enhanced TCC removal and exhibited altered interfacial functional-group features together with substantially reduced fitted charge-transfer resistance, indicating facilitated interfacial electron exchange. Untargeted metabolomics further revealed consistent remodeling of extracellular redox-associated metabolite signatures upon immobilization, with increased quinone/polyphenol-associated features and pathway-level shifts related to redox homeostasis. Among feedstocks, the corn cob composite showed the highest triclocarban removal. Overall, this work proposes an evidence-supported “structure–interface–metabolism” framework for interpreting how agricultural-residue biochars modulate biofilm interfaces and redox-related metabolic signatures to improve triclocarban removal, providing guidance for designing biochar-supported bioprocesses for halogenated micropollutants. Full article

Background/Objectives: Tafamidis, a transthyretin kinetic stabilizer, increases circulating transthyretin levels in treated patients. While this effect is well documented, its underlying mechanism remains incompletely understood. This study aimed to evaluate the performance of physiologically based pharmacokinetic (PBPK) model performance and to calibrate a hypothesis-consistent quantitative systems pharmacology (QSP) model of tafamidis and transthyretin dynamics to explore mechanistic hypotheses underlying the clinically observed increase in circulating transthyretin and the associated dose–response relationship. The PBPK model constitutes the primary framework, while the coupled QSP component illustrates how tafamidis exposure predictions can be used to evaluate mechanistic hypotheses of TTR turnover. Methods: A PBPK–QSP model was constructed in Simcyp (V23) using LUA-based modules. The PBPK part was parameterized from the literature and validated against data from therapeutic single-dose, therapeutic multiple-dose, and supratherapeutic dose clinical studies. The QSP part of the model describes tafamidis–TTR binding kinetics, stabilization, and clearance of bound complexes. Simulations were performed in thirty virtual healthy male subjects aged 30–40 years, incorporating physiological variability in baseline TTR concentrations. Results: Mean predicted versus observed ratios of tafamidis AUC and $C_{max}$ values were within a 1.3-fold range across validation studies. The integrated model reproduced the clinically reported 33% increase in TTR concentration through a calibrated clearance-scaling factor. It supports the hypothesis that reduced clearance of tafamidis-bound TTR may explain the observed effect without modifying TTR synthesis. Dose-sensitivity simulations indicated that patients with low baseline TTR may achieve adequate stabilization at reduced doses, while those with higher baseline TTR concentration may require higher doses. Conclusions: The developed PBPK–QSP model not only reproduces tafamidis pharmacokinetics and TTR responses but also proposes a plausible mechanistic hypothesis consistent with clearance modulation of stabilized TTR contributing to the clinical effect. Full article

The properties of a Ca₉La(VO₄)₇ single crystal were studied using dielectric spectroscopy and second-harmonic generation. The crystal structure of Ca₉La(VO₄)₇ grown using the Czochralski technique was refined using single-crystal data. The distribution of Ca²⁺ and La³⁺ cations over structural positions was determined. The crystal structure refinement results were compared with those obtained previously from powder X-ray diffraction data. It was shown that the refinement carried out using two different data sets leads to approximately the same results for the distances in the polyhedra, but their distortion is significantly less in the case of using single-crystal data for calculation. Dielectric properties and conductivity measurements were performed on polished single-crystal wafers cut parallel and perpendicular to the c axis. Second-harmonic generation and dielectric temperature measurements revealed the presence of a reversible ferroelectric first-order phase transition at about 1224 K from the ferroelectric β-phase (space group R3c) to the paraelectric β′-phase. The ferroelectric–paraelectric phase transition is accompanied by a complex structural rearrangement, including a 60° rotation of the V1O₄ tetrahedron, as well as slight displacements of the Ca²⁺ and La³⁺ cations. It has been shown that the conductivity differs only slightly along the polar axis and perpendicular to it. Above the phase transition temperature, the activation energy of the conductivity is the same for all directions, E_a~1.2 eV. The influence of composition on the phase transition temperature and the formation of ferroelectric and nonlinear optical properties is discussed. Full article

This study addresses the dual challenges of low copper recovery and persistent arsenic pollution in the bioleaching of low-grade, high-arsenic copper ores containing enargite (Cu₃AsS₄). Through integrated electrochemical, chemical, and biological investigations, a selective and environmentally sustainable two-stage hybrid leaching process was developed. Electrochemical analysis identified a critical oxidation threshold of ~750 mV governing enargite dissolution. Chemical leaching and X-ray Photoelectron Spectroscopy (XPS) analysis revealed a temperature-dependent sulfur transformation pathway, enabling a staged thermal strategy: flotation below 40 °C to maximize hydrophobic elemental sulfur (S⁰) formation, and bioleaching at 40–55 °C to promote complete sulfur oxidation to sulfate. Optimization produced a two-stage process comprising 10-day chemical pre-leaching with FeSO₄ (10.0 g/L Fe²⁺) followed by bioleaching, achieving 78.3% copper extraction while suppressing arsenic dissolution to approximately 10%. The use of FeSO₄ instead of Fe₂(SO₄)₃ reduces reagent costs by ~70%, saving an estimated CNY 47,250 daily at 1000 t/d scale. Leaching toxicity tests confirm residue As < 0.10 mg/L, meeting non-hazardous waste standards (GB5085.3-2007). This work provides the first integrated demonstration of electrochemical threshold control combined with temperature-dependent sulfur speciation for selective copper extraction from arsenic-bearing enargite ores, offering a scalable, reagent-economical, and environmentally sustainable metallurgical route. Full article

Artificial intelligence (AI) and computer vision (CV) offer promising avenues for automated quality control in food manufacturing, yet many prior works in that sector focused on agricultural primary production tasks. This study evaluates object detection for in-line quality monitoring on a real production line for ready-to-eat chicken-type products. Overhead cameras captured images at four processing steps: forming, coating, frying, and cooking. For each step, we labeled 2000 images containing multiple products with multiple classes of quality deviations. Separate YOLOv12x models (default and hyperparameter-tuned) were trained per step and evaluated using mAP50–95, F₁-curves, and confusion matrices. Step-specific models, i.e., models applicable solely for a specific processing step, achieved similar peak mAP50–95 (0.50–0.60), and hyperparameter tuning did not yield any major gains despite high computational cost. Performance was strongly tied to class frequency: common classes achieved high F₁-Scores, whereas rare classes were often misclassified. To mitigate imbalance and improve robustness, we trained a single model on a combined dataset spanning all steps, which attained a higher peak mAP50–95 of 0.7331 ± 0.0040 and produced more balanced F₁-curves, albeit with some loss of step-specific strengths, such as detection of certain deviations specific to that step. The results indicate that out-of-the-box detectors can add practical value to industrial CV-enhanced quality control in food processing, and that further improvements will primarily come from targeted data collection for minority classes, instance-centric datasets, higher-resolution or multi-scale training, and methods that address class imbalance. Full article