Machine learning-guided inverse design of persulfate catalysts: From global screening to targeted single-atom synthesis.

Effects of soret and dufour on unsteady MHD free-convective transport of micropolar fluid past a porous plate with heat generation

Silicon PN junctions remain central to optoelectronic technologies due to their maturity and CMOS compatibility. We report the fabrication and comprehensive optoelectronic characterization of a silicon PN-junction photodiode demonstrating stable operation over a wide temperature range. The device exhibits excellent diode behavior, with a rectification ratio exceeding four orders of magnitude, an ideality factor close to unity above 0.3 V, and a series resistance below 100 Ω. Under white-light illumination, the photodiode shows a linear photocurrent response over broad optical power and temperature ranges, achieving an average responsivity of 0.3 A·W -1 . We implement a machine learning framework based on an Artificial Neural Network to perform global parameter estimation, demonstrating its effectiveness in generalizing across diverse experimental datasets. Moreover, we propose a comprehensive analytical model, validated by Atlas–Silvaco simulations, that successfully captures charge transport and photogeneration mechanisms. This integrated approach, combining experimental measurements, machine learning, numerical simulations and analytical modelling, provides a robust performance benchmark and deeper insights for optimizing silicon-based optoelectronic devices. • A silicon PN-junction photodiode was fabricated and thoroughly characterized, exhibiting excellent rectification (>10 4 ), low series resistance (<100 Ω), and near-ideal diode behavior. • Multiple charge-transport mechanisms were identified and modeled, with the full I–V characteristics accurately described using a double-diode phenomenological model. • The device shows highly linear photocurrent response over wide ranges of optical power and temperature, with a stable wavelength-averaged responsivity of ∼0.3 A W -1 under white-light illumination. • Temperature-dependent measurements reveal thermally activated leakage currents, with an activation energy close to half the silicon bandgap, limiting detectivity at elevated temperatures. • Excellent agreement between experiment, analytical theory, and Atlas–Silvaco simulations validates the proposed modeling framework and provides reliable insight into silicon PN photodiode physics.

Acid-activated geopolymers from red mud and metakaolin for methylene blue adsorption

We extend our recently developed transformed-coordinate method for solving the Schrödinger equations of many-electron molecules. Each relative Cartesian coordinates in the original equation is independently mapped to a new coordinate system using a sign square-root transformation. The resulting Hamiltonian leads to a rapid decay of the wave function due to a reduction in kinetic energy and the scaling of potential energy with the square of the distance. Electron-nucleus interactions and electron correlation effects within the electron-electron repulsion term are accurately represented, leading to total energies and energy components that are consistent with accurate approaches. Furthermore, not only is the virial ratio in excellent agreement with its ideal value, but the resulting wave function also captures both radial and angular electron correlation. In addition, the transformed method significantly reduces computational cost, offering a favorable balance between accuracy and efficiency, and making it suitable for calculations of larger systems. • A transformed-coordinate approach for solving many-electron Schrödinger equations is developed and extended. • Independent sign square-root transformations of relative Cartesian coordinates yield a rapidly decaying wave function. • The transformed Hamiltonian accurately captures electron–nucleus interactions and electron–electron correlations. • Total energies, energy components, and virial ratios show excellent agreement with accurate reference methods. • The method substantially reduces computational cost while retaining high accuracy, enabling applications to larger systems.

Effect of composition on the micro-nano mechanical properties and crystal plasticity constitutive parameters of TNM-based TiAl alloys

Introduction: Formalin is a widely used tissue fixative in histopathology. Maintaining a precise formalin concentration in fixing solutions is essential, as both over-fixation and underfixation can compromise tissue quality and pose health risks to laboratory personnel and Pathologists. Existing techniques such as gas chromatography and spectrophotometry are accurate but expensive and impractical for routine use. Hence, a simple, affordable, and reliable method for monitoring formalin concentrations in routine laboratory procedures is required. Aim: The present study aimed to develop a method to detect and quantify formalin concentration using Schiff’s reagent and to further validate it using a colour palette. Materials and Methods: The present in-vitro study was conducted in the Department of Oral Pathology, Saveetha Dental College and Hospitals, Chennai, Tamil Nadu, India, from July 2024 to November 2024. Formalin solutions with concentrations of 2%, 5%, 10%, 20%, 25%, 50%, 75%, and 100% were prepared. Schiff’s reagent was added to each solution, and the resulting colour changes were recorded. A colour palette was generated based on this gradient, covering the full spectrum of formalin concentrations from 2 to 100%. This colour palette was patented and published in the Official Journal of The Patent Office (202541045779). Fifty filter paper strips (10 for each concentration) soaked in Schiff’s reagent were immersed in the different formalin solutions. Two Oral Pathologists independently assessed all 50 strips and compared them with the colour palette to confirm concentration-dependent colour changes. Kappa statistics were calculated using Statistical Package for Social Sciences (SPSS) software version 23 to assess interrater reliability. Results: A gradient of purple colour intensity corresponding to formalin concentration was observed, confirming the specificity of Schiff’s reagent for formalin detection. Higher concentrations of formalin produced a more intense dark violet, while lower concentrations resulted in lighter shades. Kappa statistics demonstrated excellent inter-rater agreement, with a κ value of 0.92. Conclusion: According to the present study findings, Schiff’s reagent reliably detects formalin concentrations, providing an accessible, cost-effective colourimetric method for the safe and effective use of formalin in routine laboratory practice.

Experimental and FEM investigation of dynamic and static recrystallization with grain growth in SCM440 steel during hot compression

The effect of excessive noise rejection, noise filtering and twitch threshold on mechanomyograph twitch measurements.

The hidden isotope fractionation: How temperature of pyrolysis coupled to compound-specific isotope analysis shapes δ¹³C results.

This paper reports an innovative process to fabricate β -Ga 2 O 3 microtubes and nanomembranes based on ion implantation in (100)-oriented single-crystals. We show that the detachment and rolling-up of a thin surface layer, forming a microtube, can be promoted by the implantation-induced strain profile. The strain-disorder interplay was investigated in detail for Cr-implanted β -Ga 2 O 3 with complementary methods, showing an excellent agreement between experiments and simulations, and suggesting an exfoliation mechanism that is correlated with the anisotropic nature of the β -Ga 2 O 3 monoclinic system and its easy-cleavage planes. Moreover, these microtubes are transferrable to other substrates and can be unrolled under thermal annealing, resulting in nanomembranes with bulk-like crystalline quality. A study of the evolution of the implantation-induced damage under annealing showed a remarkable recovery at moderate temperatures (∼500°C). This method thus shows potential for the scalable production of nanomembranes and can be realized employing any ion species, providing simultaneous doping.

Dynamic response and fracture of B₄C/6061 Al composites: experiments and simulations

Numerical simulation-driven machine learning and particle swarm optimization of burner fuel distribution for cleaner combustion in a thermal power plant

Developing a generalized dimensionless unit hydrograph based on a hybrid Haan-Fréchet model for enhanced flood forecasting in the data-scarce arid environment of Saudi Arabia

Clinical Treatment Planning Systems (TPS) for proton pencil beam scanning (PBS) typically do not consider treatment delivery time, limiting advanced applications like FLASH therapy, 4D dose calculation, and in vivo verification that depend on accurate temporal modeling. We developed a machine-learning framework to predict machine-specific delivery timing using only standard DICOM-RT plan data. A component-based model (predicting spot delivery, spot transition, and layer switch times) was developed using Random Forest regressors. The framework was trained on machine log files and validated on two distinct systems: an IBA ProteusPlus and a Varian ProBeam, incorporating machine-specific pre-processing to handle proprietary logic like spot reordering. The models achieved high accuracy for spot delivery (R2>0.98) and spot transition (R2>0.95) time prediction on both systems. Energy layer switching time was the primary source of error, leading to an underestimation of total field time (∼3-5%). Despite this, Gamma analysis for predicted dose rate maps against log-file-based maps showed excellent agreement, with pass rates consistently meeting or exceeding 97% (0.5%/2mm criteria). This work validates a robust, adaptable framework for predicting PBS delivery timing. By enabling time-aware plan evaluation, this model provides the foundation for optimizing treatment efficiency and enabling next-generation, dose-rate-dependent treatment modalities.

This work presents an efficient computational framework based on the J-A-φ formulation for the numerical modeling of high-temperature superconducting (HTS) cable-in-conduit conductors (CICCs). The formulation separates the magnetic vector and scalar potentials across conducting and non-conducting domains, significantly reducing computational cost without compromising accuracy. Three cable geometries configurations with varying levels of complexity and tape width reduction were analyzed under magnetization cycles to compute AC losses and evaluate computational performance. Two modeling strategies—thin strip and homogenized—were implemented using the J-A φ formulation and validated against a full T-A formulation taken as reference. Results show excellent agreement between formulations, with relative error coefficients R2 exceeding 0.99 in all cases, and computation time reductions reaching up to 57%. The critical current anisotropy of the HTS tapes was accurately captured using an empirical angular-dependent Ic (B,θ) model. The proposed method ology demonstrates high potential for accelerating the simulation of large-scale superconducting cable systems, especially in applications involving fusion magnets and high-field devices.

We present a new method to quantify the reaction kinetics of oil-in-water rare-earth solvent extraction systems. The method aims to analyze the trajectory of an oil drop rising in a paramagnetic aqueous phase when the drop is exposed to a magnetic stray field. The latter generates a repulsive Kelvin force on the oil droplet, counteracting its buoyancy, thereby enabling a magnetic levitation in a paramagnetic aqueous phase containing trivalent dysprosium cations Dy(III). With the extractant PC88A dissolved in the oil phase, Dy(III) cation exchange proceeds continuously at the oil-water interface. The depletion of Dy(III) in the aqueous phase and the concurrent formation of Dy-complexes in the organic phase alter both the droplet’s magnetic susceptibility and its density. Consequently, the force balance acting on the droplet shifts, driving an uni-directional ascend toward the magnetic pole. By tracking the droplet motion with far-field optical microscope, we develop a quantitative model that correlates the droplet displacement with the time-resolved Dy(III) extraction rate. Scaling analysis reveals a first-order dependence of the reaction rate on both the Dy(III) and extractant concentrations, and a negative first-order dependence on hydrogen ion concentration. The kinetic rate law is further extended to account for the reverse reaction using reaction equilibrium data. Numerical simulations of the droplet trajectory based on the complete rate law show excellent agreement with experiment. This work establishes a rapid and accurate method for quantifying rare-earth extraction kinetics using a non-contact, single-droplet approach. The method is resource-efficient and readily adaptable to high throughput kinetic analysis of magnetically susceptible systems. • Interfacial rare-earth extraction kinetics can be quantitatively inferred from droplet trajectories. • Magnetic levitation enables accurate determination of kinetic rate laws without physical contact. • Mathematical modelling resolves the coupling of mass transport and force balance. • Extraction kinetics are independent of droplet size, confirming interface-controlled reactions. • The framework enables resource-efficient, high-throughput kinetic screening relevant to rare-earth separation and recycling.

Point fixed glass façade systems (PFGFSs) are critical modern building envelopes that merge architectural appeal with structural and thermal performance, yet lack robust methodologies for dynamic simulation and risk assessment. This study bridges the gap by developing a highly accurate, computationally efficient numerical benchmark model for full-scale PFGFSs validated against in-plane cyclic loading tests. The model integrates component-level validation of laminated glass panels (including interlayer effects), stainless steel spider arms, and carbon steel substructure to ensure physical fidelity while employing a simplified yet high-fidelity finite element approach to minimise computational cost without sacrificing precision. System-level validation demonstrated excellent agreement with experimental results, capturing critical behaviours such as dominant principal tensile stresses, elevated inner-layer glass stresses, and frame lateral resistance—key insights for seismic design. The results demonstrated strong performance in two evaluation metrics, accuracy and computational efficiency. the benchmark model achieved an average difference of 4.75% in reaction forces, indicating high accuracy, and required only 5% of the computational time compared with existing numerical models of the same experimental test. These outcomes highlight the efficiency and reliability of the developed benchmark model. By balancing accuracy with computational simplicity, this benchmark model provides a reliable foundation for seismic risk assessments and performance-based design, offering researchers a practical tool to enhance the safety and efficiency of modern façades.

In this paper, we investigate the dynamic behavior of bridges and pipelines, which, due to their repetitive spatial configuration, can be modelled as periodic structures composed of elastic beams and equally spaced elastic/inertial supports. To account for both shear deformation and rotational inertia effects, the Timoshenko-Ehrenfest beam theory is employed. The dynamic characteristics of these periodic systems are determined through their dispersion relations, calculated using a method based on the transfer matrix. Independent finite element simulations of full three-dimensional engineering models, specifically a bridge and a suspended pipeline, are performed to study their eigenvalue properties. Comparison between analytical and numerical dispersion curves reveals very good agreement when using the Timoshenko-Ehrenfest theory, whereas significant discrepancies arise with the classical Euler–Bernoulli beam theory. The results quantify the frequency range and dispersion branches beyond which the Euler–Bernoulli theory becomes inadequate, highlighting that the Timoshenko–Ehrenfest theory provides an accurate and computationally efficient analytical tool for medium- and high-frequency design and analysis of three-dimensional periodic structures. • Periodic systems of Timoshenko-Ehrenfest beams and regular supports are studied. • The analytical formulation is based on the Transfer Matrix Method. • Two examples of periodic structures are investigated: bridges and pipelines. • Finite element simulations are performed on full 3D structural models. • Analytical and numerical dispersion curves show excellent agreement.

Performance of a complete AI radiographic suite across 258,373 X-rays from 26 countries: A worldwide evaluation.