Search Results (5,408)

Differing from previous work on ionospheric models only using a relative method, in this paper, stereoscopic ionospheric models are innovatively constructed utilizing both relative and absolute automatic plasma perturbations. Firstly, ionospheric perturbations are globally searched from electron density data measured for 10 years by Swarm-A/C satellites via automatic detection software. In total, 621,999 Swarm-A perturbations and 630,668 Swarm-C ones are obtained, respectively. Then, the variation for each perturbation is calculated in two ways: via the relative method and absolute method. To check possible discrepancy between ionospheric models under these two different calculations, seasonal ionospheric models have been globally established using relative and absolute perturbations for both satellites. The results show that both kinds of models for each satellite can comprehensively reveal the main ionospheric structures, like EIA, WSA/MSNA, the mid-latitude trough and the auroral anomaly zone. Relatively, the EIA always shows its significance in equinox under calculation methods due to strong ionospheric irregularities caused by seasonal variation, but it is more obvious under the absolute method than relative one because of its higher background density. Comparatively, the auroral anomaly zone is predominantly filled with relatively large perturbations and is particularly conspicuous, especially in winter, due to its low background density. By contrast, mid-latitude structures, such as WSA/MSNA and mid-latitude trough, are comparatively affected less under these dual methods. At the same time, the interhemispheric asymmetry of EIA phenomena, as well as latitudinal WN4/3, is also significantly distinguished by seasonal ionospheric models. The occurrence probabilities of perturbations as a function of various variation magnitudes are also examined and the results demonstrate that the percentages of all variation segments vary widely with seasonal changes but this uneven fluctuation is more pronounced in summer under relative calculation and in winter under absolute calculation. Small fluctuations with relative variation ΔVr < 10% or absolute ΔVa < 10⁴ m⁻³ always demonstrate significance in each group of seasonal perturbations while their percentage changes in different ways, decreasing in the order of summer, equinox and winter under the relative method and increasing under the absolute method. The measurements performed by Swarm-A/C demonstrate excellent consistency during the period considered. Full article

Triboelectric nanogenerators (TENGs) offer a promising route for self-powered microscale energy harvesting, yet their design optimisation remains empirically challenging due to the complex interplay of material surface physics, device geometry and operating mode. In this work, we present an integrated framework that combines atomic force microscopy (AFM) characterisation, COMSOL Multiphysics 6.0 finite element simulation and physics-informed conditional variational autoencoder (cVAE) to predict and optimise TENG output performance. Four polymer dielectric materials, HDPE, LDPE, TPU, and PMMA, were characterised via Kelvin Probe Force microscopy (KPFM) for work function, surface potential and surface roughness. Surface charge density was calculated from measured KPFM potential using the parallel plate capacitor model and used as a boundary condition in COMSOL Multiphysics simulations for contact-separation and lateral sliding TENG mode for dielectric film thicknesses of 50 µm and 100 µm. The simulated open circuit voltage (Voc) and short circuit charge (Qsc) across gap distances up to 150 mm formed the training dataset for a cVAE model with eight physicochemical condition features. The trained model demonstrated strong reconstruction accuracy (R² ≥ 0.94) and enables generative prediction across unseen design spaces. Results reveal that the LDPE/TPU pair at 50 µm thickness consistently achieves the highest electric outputs in both modes, and the sliding mode yields 25–30% higher voltages than the contact separation mode across all material pairs. This study provides a transferable data-efficient methodology for accelerating TENG material and geometry optimisation. Full article

GPU-accelerated quantum chemistry programs can dramatically reduce the time required for electronic structure calculations, yet most existing implementations either retrofit GPU kernels onto legacy CPU codebases or optimize individual kernels without addressing workflow-level integration overhead. We present GANSU (GPU Accelerated Numerical Simulation Utility), an open-source quantum chemistry framework written entirely in CUDA/C++ that integrates GPU-accelerated kernels for electron repulsion integrals, Fock matrix construction, and post-Hartree–Fock (post-HF) methods into a unified, GPU-resident execution pipeline. The key design principle is to eliminate host–device data transfers between computational stages by keeping all intermediate data, including density matrices, integral buffers, and Fock matrix replicas, on the GPU throughout the self-consistent field (SCF) iteration, combined with runtime-selectable integral strategies (stored ERI, resolution-of-the-identity, and Direct-SCF) that adapt to system size and available memory. On an NVIDIA H200 GPU, GANSU achieves end-to-end speedups of up to $52\times$ over PySCF for SCF, $45\times$ for MP2 on molecules with up to 470 basis functions, and $44\times$ for FCI, while outperforming GPU4PySCF by up to $34\times$ for FCI, across a range of molecular systems with up to 650 basis functions. The framework further provides analytical energy gradients and geometry optimization with nine algorithms, all operating within the same GPU-resident data flow. These results demonstrate that workflow-aware kernel integration, not just kernel-level optimization, is essential for realizing the full potential of GPU acceleration in scientific computing. GANSU is publicly available under the BSD-3-Clause license. Full article

Understanding the adsorption mechanisms of anions onto functional monomers is crucial for various applications in environmental remediation and chemical separation. In this study, we investigated the interactions of ReO₄⁻, Cl⁻, SO₄²⁻, and F⁻ with several organic functional monomers featuring aliphatic chains, cyclic saturated or unsaturated rings, and NH/NH₂ functional groups through density functional theory calculations. Employing a rigorous multilevel optimization strategy, we explored the geometric and energetic features of their complexes, focusing on hydrogen bonding and anion–heterocycle interactions. Our results highlight the strong affinity of ReO₄⁻, Cl⁻, SO₄²⁻ for amine-type functional monomers, while also revealing the distinct interaction patterns of F⁻ with aromatic rings containing nitrogen. This comprehensive analysis elucidates diverse binding mechanisms, providing insights into designing effective adsorbents for selective anion capture. Full article

As a strategically important metal, vanadium (V) plays a crucial role in resource security, and its efficient extraction is therefore of great significance. Traditional sodium roasting processes suffer from gaseous pollutant emissions and high costs, while calcification roasting–acid leaching has emerged as an alternative due to its environmental friendliness and economic viability. This study focuses on VTS (mainly composed of FeV₂O₄ and Fe₂SiO₄), systematically optimizing the calcification roasting–hydrochloric acid leaching process and investigating its reaction mechanism. By comparing the Gibbs free energy changes of reaction products and the acid leaching process with different additives using DFT calculations, calcium oxide was selected as the optimal calcifying agent. Experimental results show that CaO significantly promotes the transformation of FeV₂O₄ into soluble calcium vanadate and preferentially reacts with SiO₂ to inhibit vanadate encapsulation, creating a structural basis for the selective dissolution of V. Under optimal process conditions, the leaching efficiency of V can reach 94.23%. Furthermore, density functional theory (DFT) calculations substantiate that the inherently weak bonding in Ca₂V₂O₇ facilitates its effortless dissociation during the acid leaching phase. The Douglas hierarchical decision-making method is further adopted for secondary economic potential, and this proposed method has the lowest investment risk. This study provides an experimental and theoretical basis for the efficient and clean extraction of vanadium. Full article

To overcome the inherent drawbacks of poly(propylene carbonate) (PPC), such as poor thermal stability, low mechanical strength, and high surface energy, this study introduced, for the first time, 1,1,1-trifluoro-2,3-epoxypropane (TF-PO) as a third monomer into the metal-free TEB/PPNCl catalytic system for the terpolymerization with carbon dioxide (CO₂) and propylene oxide (PO), successfully synthesizing a series of fluorinated PPC (PPCF). The optimal polymerization conditions ($60 °C$, 2.0 MPa, 12 h, n(PO):n(TF-PO) = 100:4) were determined through systematic optimization. Comprehensive structural characterization (FT-IR, NMR, XPS) confirmed the successful incorporation of TF-PO into the polymer backbone. Property evaluation revealed that the PPCF materials exhibited substantial improvements in thermal stability, mechanical strength, hydrophobicity, and dielectric properties compared to unmodified PPC. The optimal sample, PPCF4, achieved a $5\%$ weight-loss temperature ($T_{d,-5\%}$) of $242 °C$, a glass transition temperature ($T_{\mathrm{g}}$) of $42 °C$, a tensile strength of 21.5 MPa, and a Young modulus of 296 MPa. With a $5\%$ TF-PO feed ratio, the material’s water contact angle increased to 102°, and its dielectric constant reached 6.01 at ${10}^4$ Hz. Furthermore, density functional theory (DFT) calculations elucidated the Lewis acidity of the TEB catalyst and the reactive sites of the monomers, leading to a proposed mechanism for the ternary alternating copolymerization. This work provides an effective synthetic strategy and theoretical foundation for preparing high-performance and functionalized PPC materials through molecular structure design. Full article

Although amine-based post-combustion carbon capture is among the most established routes for CO₂ capture, it suffers from the high energy demand associated with amine regeneration. Recent research proposals suggest that microwave or frequency-tuned infrared heating may lead to more efficient amine regeneration processes. However, such approaches inherently introduce oscillating electromagnetic fields whose non-thermal effects on reaction pathways and energetics remain poorly understood. In this series paper, we employ high-accuracy quantum computational chemistry calculations to quantify the non-thermal effects of external electric fields on CO₂ absorption and desorption in monoethanolamine (MEA) and triethanolamine (TEA) under both aqueous and non-aqueous conditions. In this first part, we focus on static electric fields in order to establish a mechanistic reference framework helpful for interpreting non-thermal effects arising from frequency-tuned infrared laser excitation, which are addressed in Part II of this series. Our results show that static electric fields stabilize CO₂–amine reaction products, lowering absorption barriers, while consistently increasing both activation energies and reaction enthalpies associated with the amine regeneration process. This effect is particularly pronounced for MEA, where carbamate species become progressively more resistant to conversion to zwitterion as the field strength increases. These findings demonstrate that non-thermal static electric field effects counter the fundamental requirement for low-energy amine regeneration. By defining this intrinsic mechanistic limitation, the present study provides a useful baseline for assessing infrared laser-assisted carbon capture and underscores the importance of carefully selecting excitation frequencies to avoid adverse non-thermal stabilization effects. Full article

Hafnium oxide thin films have been extensively investigated for high-speed and low-power memory applications. Herein, we investigated the influence of oxygen vacancies and external stress on the ferroelectric characteristics of Al-doped HfO₂ (HfAlO). Compared with HfAlO with 14% oxygen vacancies, films with 21% oxygen vacancies could lower the polarization switching barrier and increase the fraction of the ferroelectric phase. Furthermore, significant external stress promotes ferroelectric phase formation, thereby enhancing ferroelectric characteristics. The remanent polarization achieved with W electrodes (2Pr = 38 µC/cm²) is about 18 times that of Au electrodes, owing to the lower thermal expansion coefficient of W electrodes. Density functional theory calculations and finite element analysis provide theoretical insights corroborating the experimental results, helping to pave the way for developing hafnium-based materials for next-generation in-memory computing applications. Full article

The efficient capture of chlorinated volatile organic compounds (Cl-VOCs) represents a significant challenge in environmental protection and sustainable chemical engineering. In this study, a functional deep eutectic solvent (DES) composed of tetrabutylphosphonium bromide ([P₄₄₄₄][Br]) and levulinic acid (LEV) at a 1:2 molar ratio was prepared, and its absorption performance toward two typical Cl-VOCs, namely dichloromethane (DCM) and chloroform (TCM), was evaluated using this DES as a recyclable absorbent. Based on COSMO-SAC model predictions and experimental validation, the [P₄₄₄₄][Br]–LEV (1:2) system was identified as the preferred candidate. Under mild conditions (10 °C, N₂ flow rate of 100 mL/min), the saturated absorption capacities of this DES reached 1521.71 mg/g and 1620.30 mg/g for DCM and TCM, respectively. The absorbent exhibited favorable regeneration stability over five consecutive absorption–desorption cycles, retaining over 90% of its initial absorption efficiency. Mechanistic studies, including proton nuclear magnetic resonance (¹H NMR), Fourier-transform infrared spectroscopy (FT-IR) , DSC (Differential Scanning Calorimetry), TGA (Thermogravimetric Analysis) and quantum chemical calculations , including electrostatic potential (ESP), independent gradient model (IGM), and reduced density gradient (RDG), demonstrated that the absorption process was dominated by physical interactions such as hydrogen bonding and van der Waals forces, with no chemical reactions involved. At the laboratory scale, this DES system showed excellent Cl-VOCs absorption performance, providing a useful reference for the rational design of high-efficiency VOC absorbents. Full article

Machine learning interatomic potentials (MLIPs) are typically developed for globally ordered homogeneous systems (GOHomS), which exhibit only minor local deviations from equilibrium configurations. Consequently, most existing MLIPs trained on GOHomS often perform inadequately when applied to locally ordered heterogeneous systems (LOHetS), e.g., substitutional alloying elements in multicomponent alloys. To describe doping alloy systems, we develop a fine-tuned MLIP based on the MACE foundation model, specifically tailored for Mo-based dilute alloys containing one or two out of 20 substitutional elements: Cr, Fe, Mn, Nb, Re, Ta, Ti, V, W, Y, Zr, Al, Zn, Cu, Ag, Au, Hg, Co, Ni, and Hf. The model is built on more than 7000 equilibrium and non-equilibrium structures derived from first-principles density functional theory (DFT) calculations. The optimized large-scale fine-tuned model attains state-of-the-art accuracy, with a mean absolute error (MAE) and root-mean-square error (RMSE) of 2.27 meV/atom and 3.79 meV/atom for energy predictions, and 13.83 meV/Å and 24.26 meV/Å for force predictions, respectively. Systematic evaluation under different data-splitting protocols shows that unknown element extrapolation remains challenging under strict dopant hold-out, whereas substantially improved accuracy can be achieved in partial-exposure transfer settings. The fine-tuned models reduce the MAE by approximately 7–10 times compared to models trained from scratch, and by 10–20 times relative to zero-shot foundation models. This performance gain remains consistent across varying dataset sizes (equilibrium vs. non-equilibrium structures) and model scales. Our work illustrates the efficacy of transfer learning from globally ordered homogeneous systems to locally ordered heterogeneous multicomponent alloy environments. However, direct transfer to entirely unknown elements remains challenging, especially when proxy embeddings are employed without fine-tuning. Thus, to achieve high accuracy without incurring additional cost, it is essential to include unknown elements in the training dataset while minimizing the number of configurations containing known elements. Moreover, the current findings are primarily validated for dilute Mo-based alloy systems. Extending this approach to more compositionally complex alloy spaces may necessitate additional data and further fine-tuning. Full article

In this study, Zn-doped Co₃O₄ nanorods and nanosheets with controlled Zn/Co molar ratios were synthesized via a hydrothermal strategy to clarify the respective roles of morphology and elemental doping in ethylbenzene sensing. The gas-sensing performance is strongly influenced by morphology, and the radially oriented nanorod structure significantly enhances sensing response compared with nanosheet structures. Zn doping effectively enhances the gas-sensing performance of Co₃O₄. As a result, the optimized Zn-doped nanorod sensor exhibits high sensitivity to ethylbenzene, a low detection limit, rapid response and recovery, and excellent operational stability. Density functional theory calculations reveal that the predominantly exposed facets of the nanorod structure possess stronger adsorption affinity and pronounced charge transfer toward ethylbenzene, providing theoretical support for the morphology-dominated sensing behavior. At the same time, Zn incorporation further adjusts the band structure and surface reactivity. Overall, this work elucidates a morphology-dominated and doping-assisted enhancement mechanism, offering clear design principles for high-performance Co₃O₄-based ethylbenzene sensors. Full article

Background: The complex interplay between treatment interventions and asymptomatic carriers and its effect on the epidemic duration of an infectious disease is not fully understood. Methods: Here, we used Galton-Watson branching process and generating function technique to estimate the density functions of minor outbreak duration. Simulations were used to calculate the central tendency of outbreak duration and address how changing levels of treatment failure affect this estimated duration. Results:Streptococcus pyogenes infection was used as a case study. Given the existence of the threshold, the change in mean duration as the probability of treatment failure increases is shown to be similar to the pattern driven by the basic reproduction number. In a supercritical regime, the mean duration tends to decrease as the probability of treatment failure increases. The distribution changes in tail behavior, from heavy- to light-tailed, if a large fraction of long extinction times develops to a major outbreak. Conclusions: Treatment failure elevates the probability of secondary transmissions by prolonging the overall infectious period, resulting in an extended the outbreak duration. The threshold of treatment failure identifies the maximum tolerable error for medical intervention. An unusually long period implies a critical early warning signal of a potential major outbreak that was successfully contained. Full article

Metal-functionalized boron nitride nanostructures represent promising platforms for lightweight solid-state hydrogen storage. In this work, we perform a comprehensive density functional theory (DFT) investigation of pristine and metal-decorated B₄N₄ quantum dots (M = Li, Ti) to evaluate their structural stability, adsorption energetics, and near-ambient storage performance. Pristine B₄N₄ is highly stable but interacts weakly with H₂ (E_ads ≈ −0.12 eV), leading to negligible uptake under operating conditions. Li decoration moderately enhances adsorption through charge-induced polarization (E_ads ≈ −0.15 eV) but offers limited stabilization beyond the first few molecules. In contrast, Ti decoration fundamentally reshapes the interaction landscape, strengthening electrostatic, polarization, and dispersion contributions and enabling significantly stronger yet reversible H₂ binding (E_ads ≈ −0.36 eV). Sequential adsorption calculations predict maximum theoretical capacities of 14, 18, and 20 H₂ molecules for pristine, Li-, and Ti-decorated systems, respectively. Grand canonical thermodynamics show that Ti–B₄N₄ retains nearly its full loading at 30 bar and 298 K, while pristine and Li-decorated clusters store only negligible amounts. Under desorption conditions (3 bar, 373 K), Ti–B₄N₄ releases most of its stored hydrogen, yielding an exceptional reversible capacity of 15.1 wt%. Energy decomposition analysis attributes this performance to cooperative electrostatic, polarization, and dispersion enhancements. Ti–B₄N₄ emerges as a highly promising theoretical candidate, warranting future experimental validation. Full article

First-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation for the exchange-correlation functional is crucial, as it strongly affects the accuracy of DFT calculations. This study compares the performance capabilities of three approximations on the energetics, mechanical and electronic properties, and crystal structure of NaAlP₂O₇, which is an insulator with a wide band gap that suppresses its electronic conductivity. Two of these approximations are based on Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA) and the other on the strongly constrained and appropriately normed (SCAN) meta-GGA. We explore these materials as a contribution to the development of new solid electrolytes (SEs) for sodium-ion batteries (NIBs), which have the potential to mitigate challenges related to lifecycle, safety, and low ionic conductivity. The performance of these batteries largely emanates from the extraordinary demand for high-performing energy storage technologies. This study revealed that PBEsol accurately predicted lattice parameters that closely aligned with experimental values. However, r2SCAN provided the most reliable predictions of the structural and electronic properties of the NaAlP₂O₇ solid electrolyte compared to PBE and PBEsol. Findings demonstrated that the material is structurally, mechanically, electronically, and thermodynamically stable, but exhibits vibrational instability, which may scatter ions and reduce ionic conductivity due to the presence of imaginary frequencies. Our results highlight the importance of selecting appropriate functionals for solid electrolyte DFT computations. The r2SCAN functional appears to be a promising choice for calculating NaAlP₂O₇ properties. Full article

In this study, the applicability of achiral column chromatography—including both medium-pressure liquid chromatography (MPLC) and classical gravity-driven techniques—was evaluated as a laboratory method for enantiomeric enrichment of scalemic (non-racemic) samples of axially chiral compounds. As model substrates, 3-(ortho-substituted-phenyl)quinazolin-4-one derivatives were employed. The results confirmed that self-disproportionation of enantiomers (SDE), occurring during column chromatography (SDEvCC), enabled the efficient isolation of enantiomerically pure fractions, with MPLC demonstrating particularly high effectiveness. Additionally, the parameters governing gravity-driven column chromatography were systematically optimized, with particular attention to variables such as eluent type and concentration, stationary phase composition, sample preparation protocol, and solvent purity. Furthermore, leveraging known crystallographic data and quantum chemical calculations based on Density Functional Theory (DFT), a molecular association mechanism was proposed to elucidate the physicochemical basis of the SDE phenomenon. Full article