Search Results (131)

As a key insulating material in power equipment, epoxy resins (EP) are often limited in practical applications due to space charge accumulation and mechanical degradation. This study systematically investigates the effects of SiO₂ nanoparticle doping on the electrical and mechanical properties of SiO₂/EP composites through molecular dynamics simulations and first-principles calculations. The results demonstrate that SiO₂ doping enhances the mechanical properties of EP, with notable improvements in Young’s modulus, bulk modulus, and shear modulus, while maintaining excellent thermal stability across different temperatures. Further investigations reveal that SiO₂ doping effectively modulates the interfacial charge behavior between EP and metals (Cu/Fe) by introducing shallow defect states and reconstructing interfacial dipoles. Density of states analysis indicates the formation of localized defect states at the interface in doped systems, which dominate the defect-assisted hopping mechanism for charge transport and suppress space charge accumulation. Potential distribution calculations show that doping reduces the average potential of EP (1 eV for Cu layer and 1.09 eV for Fe layer) while simultaneously influencing the potential distribution near the polymer–metal interface, thereby optimizing the interfacial charge injection barrier. Specifically, the hole barrier at the maximum valence band (VBM) after doping significantly increased, rising from the initial values of 0.448 eV (Cu interface) and 0.349 eV (Fe interface) to 104.02% and 209.46%, respectively. These findings provide a theoretical foundation for designing high-performance epoxy-based composites with both enhanced mechanical properties and controllable interfacial charge behavior. Full article

The low-chirp operation of distributed feedback lasers is highly desirable in high-speed and high-bit rate optical transmission. In this article, we address this issue by theoretically investigating the possibility of further a reduction in the linewidth enhancement factor (LEF) of a quantum well (QW). The energy band structure of AlGaInAs quantum-well DFB lasers grown with a (110) crystal orientation in the active region of the L-band has been theoretically analyzed using multi-band k.p perturbation theory, by reducing the asymmetry of conduction bands and valence bands and thus the linewidth enhancement factor parameter, which is related to the frequency chirp. Simulation results show that the LEF of the directly modulated DFB laser is reduced from 2.434 to 1.408 by designing the (110)-oriented compression-strained Al_0.06Ga_0.24InAs multiple-quantum-well structure, and the eye diagram of the (110)-oriented quantum-well DFB laser with a digital signal transmission of 20 km is significantly better than the (001) crystal-oriented quantum-well DFB laser for the 10Gbps optical fiber communication system, thus achieving a longer distance and higher-quality optical signal transmission. Full article

In this paper, I investigate the gluon distributions for the kaon and pion, as well as the improvement of the valence-quark distributions, in the framework of the gauge-invariant nonlocal chiral quark model (NL$\chi$QM), where the momentum dependence is taken into account. I then compute the gluon distributions for the kaon and pion that are dynamically generated from the splitting functions in the Dokshitzer–Gribov–Lipatov–Altarelli–Parisi (DGLAP) QCD evolution. In a comparison with the recent lattice QCD and JAM global analysis results, it is found that the results for the pion gluon distributions at $Q=$ 2 GeV, which is set based on the lattice QCD, have a good agreement with the recent lattice QCD data; this is followed up with the up valence-quark distribution of the pion results at $Q=$ 5.2 GeV in comparison with the reanalysis experimental data. The prediction for the kaon gluon distributions at $Q=2$ GeV is consistent with the recent lattice QCD calculation. Full article

Zoharite (IMA 2017-049), (Ba,K)₆ (Fe,Cu,Ni)₂₅S₂₇, and gmalimite (IMA 2019-007), ideally K₆□Fe²⁺₂₄S₂₇, are two new sulfides of the djerfisherite group. They were discovered in an unusual gehlenite–wollastonite paralava with pyrrhotite nodules located in the Hatrurim pyrometamorphic complex, Negev Desert, Israel. Zoharite and gmalimite build grained aggregates confined to the peripheric parts of pyrrhotite nodules, where they associate with pentlandite, chalcopyrite, chalcocite, digenite, covellite, millerite, heazlewoodite, pyrite and rudashevskyite. The occurrence and associated minerals indicate that zoharite and gmalimite were formed at temperatures below 800 °C, when sulfides formed on external zones of the nodules have been reacting with residual silicate melt (paralava) locally enriched in Ba and K. Macroscopically, both minerals are bronze in color and have a dark-gray streak and metallic luster. They are brittle and have a conchoidal fracture. In reflected light, both minerals are optically isotropic and exhibit gray color with an olive tinge. The reflectance values for zoharite and gmalimite, respectively, at the standard COM wavelengths are: 22.2% and 21.5% at 470 nm, 25.1% and 24.6% at 546 nm, 26.3% and 25.9% at 589 nm, as well as 27.7% and 26.3% at 650 nm. The average hardness for zoharite and for gmalimite is approximately 3.5 of the Mohs hardness. Both minerals are isostructural with owensite, (Ba,Pb)₆(Cu,Fe,Ni)₂₅S₂₇. They crystallize in cubic space group Pm$\overline{3}$m with the unit-cell parameters a = 10.3137(1) Å for zoharite and a = 10.3486(1) Å for gmalimite. The calculated densities are 4.49 g·cm⁻³ for the zoharite and 3.79 g·cm⁻³ for the gmalimite. The primary structural units of these minerals are M₈S₁₄ clusters, composed of MS₄ tetrahedra surrounding a central MS₆ octahedron. The M site is occupied by transition metals such as Fe, Cu, and Ni. These clusters are further connected via the edges of the MS₄ tetrahedra, forming a close-packed cubic framework. The channels within this framework are filled by anion-centered polyhedra: SBa₉ in zoharite and SK₉ in gmalimite, respectively. In the M₈S₁₄ clusters, the M atoms are positioned so closely that their d orbitals can overlap, allowing the formation of metal–metal bonds. As a result, the transition metals in these clusters often adopt electron configurations that reflect additional electron density from their local bonding environment, similar to what is observed in pentlandite. Due to the presence of shared electrons in these metal–metal bonds, assigning fixed oxidation states—such as Fe²⁺/Fe³⁺ or Cu⁺/Cu²⁺—becomes challenging. Moreover, modeling the distribution of mixed-valence cations (Fe²⁺/³⁺, Cu⁺/²⁺, and Ni²⁺) across the two distinct M sites—one located in the MS₆ octahedron and the other in the MS₄ tetrahedra—often results in ambiguous outcomes. Consequently, it is difficult to define an idealized end-member formula for these minerals. Full article

Nervousness is a complex emotional state characterized by high arousal and ambiguous valence, often triggered in high-stress environments. This study presents a mathematical and computational framework for defining and classifying nervousness using facial expression data projected onto a valence–arousal (V–A) space. A statistical approach employing the Minimum Covariance Determinant (MCD) estimator is used to construct 90% and 99% confidence ellipses for nervous and non-nervous states, respectively, using Mahalanobis distance. These ellipses form the basis for binary labeling of the AffectNet dataset. We apply a deep learning model trained via knowledge distillation, with EmoNet as the teacher and MobileNetV2 as the student, to efficiently classify nervousness. The experimental results on the AffectNet dataset show that our proposed method achieves a classification accuracy of 81.08%, improving over the baseline by approximately 6%. These results are obtained by refining the valence–arousal distributions and applying knowledge distillation from EmoNet to MobileNetV2. We use accuracy and F1-score as evaluation metrics to validate the performance. Furthermore, we perform a qualitative analysis using action unit (AU) activation graphs to provide deeper insight into nervous facial expressions. The proposed method demonstrates how mathematical tools and deep learning can be integrated for robust affective state modeling. Full article

The development of efficient and stable photocatalysts is critical for addressing water pollution challenges caused by persistent organic contaminants. However, single-component photocatalysts often suffer from rapid photogenerated carrier recombination and limited visible-light absorption. In this study, a two-dimensional lamellar stacked Bi₂O₃/CeO₂ type-II heterojunction photocatalyst (BC) was successfully synthesized in situ by a topological transformation strategy induced by high-temperature oxidation of monolithic Bi. Transmission electron microscopy (TEM) and scanning electron microscopy (SEM) analyses confirmed the uniform distribution of Bi₂O₃ nanosheets on CeO₂ surfaces, forming an intimate interfacial contact that enhances charge separation and transfer efficiency. Photoluminescence (PL) spectroscopy, UV–visible diffuse reflectance spectroscopy (DRS), and electrochemical characterization revealed extended visible-light absorption (up to 550 nm) and accelerated electron migration in the heterojunction. Under simulated sunlight, the optimized BOC (3:1) composite exhibited a ciprofloxacin (CIP) degradation rate constant 2.30 and 5.63 times higher than pure Bi₂O₃ and CeO₂, respectively. Theoretical calculations validated the type-II band alignment with conduction and valence band offsets of 0.07 eV and 0.17 eV, which facilitated efficient spatial separation of photogenerated carriers. This work provides a rational strategy for designing heterojunction photocatalysts and advancing their application in water purification. Full article

A site-ordered quadruple perovskites, AA′₃B₄O₁₂, can have 3d transition metals at A′ and B sites, and show complex magnetic interactions and behavior. Additional complexity appears when B site-ordered arrangements are realized in AA′₃B₂B′₂O₁₂. In this work, A site-ordered quadruple perovskites, RMn₃Ni₂Mn₂O₁₂ with R = Bi, Ce, and Ho, were prepared by a high-pressure, high-temperature method at about 6 GPa and about 1500 K. The R = Bi and Ce samples were found to crystallize in space group Im-3 with a disordered distribution of Ni²⁺ and Mn⁴⁺ cations in one B site. On the other hand, the R = Ho sample crystallized in space group Pn-3 and showed partial ordering of Ni²⁺ and Mn⁴⁺ cations between two B sites. The structural data (and bond valence sums) suggest that cerium has the oxidation state +3, which is unusual for such perovskites. Magnetic properties were investigated by magnetic susceptibility and specific heat measurements, which showed the presence of one magnetic transition near 36 K for R = Bi; there was evidence for the presence of two magnetic transitions near 27 K and 33 K for R = Ce, and near 10 K and 36 K for R = Ho. Curie–Weiss parameters were estimated for all samples from high-temperature magnetic measurements up to 750 K. The total effective magnetic moment for R = Ce also suggests the presence of Ce³⁺. A magnetic field of 90 kOe had the largest effect on the specific heat of the R = Ho sample, and almost no effects on the specific heat of the R = Bi sample. Full article

SmF₃ cannot be reduced to metallic samarium by aluminum due to variable valence states of Sm. This study investigates the reduction products of SmF₃ via an aluminothermic reduction. The effect of molar ratios of Al/SmF₃ on the morphology, elemental distribution, crystal structure, and chemical valence of the samples were investigated by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The thermodynamic results show that it is feasible for SmF₃ reduction by Al to form SmF₂ in 933~1356 K. SmF_2.413, AlF₃, and Sm(AlF)₅ are obtained under the condition of the molar ratio of Al to SmF₃ at 1:3, 2:3, 3:3, 4:3, and 5:3. The samarium of the reduction products exhibits mixed valence states of Sm³⁺ and Sm²⁺, with the ratio δ of F to Sm determined by a(δ) = −0.1794δ + 5.819 (0 ≤ δ ≤ 0.4615). The presence of adsorbed oxygen in the products facilitates the oxidation process from Sm²⁺ to Sm³⁺. These findings may provide a theoretical basis on the development of valence states for other rare earth elements in aluminothermic reduction. Full article

III-nitrides are crucial materials for solar flow batteries due to their versatile properties. In contrast to the well-studied MOVPE reaction mechanism for AlN and GaN, few works report gas-phase mechanistic studies on the growth of InN. To better understand the reaction thermodynamics, this work revisited the gas-phase reactions involved in metal–organic vapor-phase epitaxy (abbreviated as MOVPE) growth of InN. Utilizing the M06-2X function in conjunction with Pople’s triple-ζ split-valence basis set with polarization functions, this work recharacterized all stationary points reported in previous literature and compared the differences between the structures and reaction energies. For the reaction pathways which do not include a transition state, rigorous constrained geometry optimizations were utilized to scan the PES connecting the reactants and products in adduct formation and XMIn (M, D, T) pyrolysis, confirming that there are no TSs in these pathways, which is in agreement with the previous findings. A comprehensive bonding analysis indicates that in TMIn:NH₃, the In-N demonstrates strong coordinate bond characteristics, whereas in DMIn:NH₃ and MMIn:NH₃, the interactions between the Lewis acid and base fragments lean toward electrostatic attraction. Additionally, the NBO computations show that the H radical can facilitate the migration of electrons that are originally distributed between the In-C bonds in XMIn. Based on this finding, novel reaction pathways were also investigated. When the H radical approaches MMInNH₂, MMIn:NH₃ rather than MMInHNH₂ will generate and this is followed by the elimination of CH₄ via two parallel paths. Considering the abundance of H₂ in the environment, this work also examines the reactions between H₂ and XMIn. The Mulliken charge distributions indicated that intermolecular electron transfer mainly occurs between the In atom and N atom whiling forming (DMInNH₂)₂, whereas it predominately occurs between the In atom and the N atom intramolecularly when generating (DMInNH₂)₃. Full article

Artificial intelligence (AI) models can sense subjective affective states from facial images. Although recent psychological studies have indicated that dimensional affective states of valence and arousal are systematically associated with facial expressions, no AI models have been developed to estimate these affective states from facial images based on empirical data. We developed a recurrent neural network-based AI model to estimate subjective valence and arousal states from facial images. We trained our model using a database containing participant valence/arousal states and facial images. Leave-one-out cross-validation supported the validity of the model for predicting subjective valence and arousal states. We further validated the effectiveness of the model by analyzing a dataset containing participant valence/arousal ratings and facial videos. The model predicted second-by-second valence and arousal states, with prediction performance comparable to that of FaceReader, a commercial AI model that estimates dimensional affective states based on a different approach. We constructed a graphical user interface to show real-time affective valence and arousal states by analyzing facial video data. Our model is the first distributable AI model for sensing affective valence and arousal from facial images/videos to be developed based on an empirical database; we anticipate that it will have many practical uses, such as in mental health monitoring and marketing research. Full article

The accurate description of excited states is crucial for the development of electronic structure theory. In addition to determining excitation energies, strong state interactions arise when electronic states with the same symmetry are degenerate or nearly degenerate, often requiring a multi-state treatment. These strong correlation effects and state interactions can be effectively handled by the Hamiltonian matrix correction-based density functional valence bond (hc-DFVB) method, a multi-reference density functional theory capable of accurately describing electronic state interactions. In this paper, we explore the low-lying excited states of four isoelectronic systems (C₂H, CN, CO⁺, BO) using valence bond methods, including the valence bond self-consistent field (VBSCF) and hc-DFVB methods. Our results show that the hc-DFVB method provides significantly better excitation energies compared to VBSCF. Furthermore, hc-DFVB can reliably predict the correct ordering of excited states, whereas VBSCF shows some ordering inconsistencies. By categorizing the VB structures into groups based on point group symmetry, we can extract the key structural contributions and bonding pictures of each state from the weight distribution of these groups. Additionally, we study the potential energy curves for lithium fluoride (LiF) and a mixed-valence spiro cation, demonstrating the superior performance of hc-DFVB when applied to the study of near-degenerate excited states in the avoided crossing region. Full article

The cobalt manganese oxides, especially the spinels and related (multiphase) materials described with the formula Co_xMn_3−xO₄ (0 < x < 3), are widely used catalysts in a range of processes in significant industrial and environmental areas. The great diversity in the phase relations, composition, and metal ion valences, together with ion and vacancy site distribution variations, results in great variety and activity as catalysts in various industrially important redox processes such as the removal of CO or volatile organic substances (VOCs) from the air and oxidative destruction of pollutants such as dyes and pharmaceuticals from wastewater using peroxides. These mixed oxides can gain application in the selective oxidation of organic molecules like 5-hydroxyfurfural or aromatic alcohols such as vanillyl alcohol or in the production of fuels and other valuable chemicals (alcohols, esters) with the Fischer–Tropsch method. In this review, we summarize these redox-based reactions in light of the chemical and phase composition of the catalysts with the formula Co_xMn_3−xO₄ with 0 < x < 3. Full article

Sodium tungstate (Na₂WO₄) was filled into the micropores and onto the surface of a magnesium alloy microarc oxidation (MAO) coating by means of vacuum impregnation. Subsequently, the coating was sealed through silane treatment to synergistically boost its corrosion resistance. The phase composition of the coating was inspected using XRD. FTIR was utilized to analyze the functional groups in the coating. XPS was employed to study the chemical composition and valence state of the coating. The surface and cross-sectional morphology of the coating, along with its elemental composition and distribution, were investigated by SEM and EDS. Meanwhile, the thickness of the coating was analyzed using Image J software. Electrochemical impedance spectroscopy (EIS) was employed to determine the corrosion resistance of the coating. The results show that compared with an MAO coating, M-0.125W composite coating (only filled with sodium tungstate on the surface of the MAO coating), and M-SG composite coating (only receiving silanization treatment applied to the surface of the MAO coating), the corrosion resistance of the M-nW-SG composite coating (loaded with sodium tungstate on the surface of the MAO coating and then treated with silane) is significantly improved. This is mainly attributed to the fact that sodium tungstate can be combined with Mg²⁺ to form insoluble magnesium tungstate protective film, which blocks corrosion media. At the same time, silanization treatment further seals the MAO coating and increases the compactness of the coating. In addition, with the increase in the impregnation concentration of sodium tungstate, the content of sodium tungstate in the M-nW-SG composite coating improves, and the sealing effect of silanization treatment is better. When the impregnation concentration of sodium tungstate is 0.1 mol/L or above, the MAO coating with sodium tungstate can be completely sealed. When the impregnation concentration of sodium tungstate is 0.125 mol/L, M-0.125W-SG composite coating has the best corrosion resistance, and its impedance modulus value can be maintained at 8.06 × 10⁶ Ω·cm² after soaking in 3.5 wt.% NaCl solution for 144 h, which is about three orders of magnitude higher than those of MAO coating and M-0.125W and M-SG composite coatings. Full article

Double photoionization (DPI) allows for a sensitive and direct probe of electron correlation, which governs the structure of all matter. For atoms, much of the work in theory and experiment that informs our fullest understanding of this process has been conducted on helium, and efforts continue to explore many-electron targets with the same level of detail to understand the angular distributions of the ejected electrons in full dimensionality. Expanding on previous results, we consider here the double photoionization of two $2p$ valence electrons of atomic carbon and neon and explore the possible continuum states that are connected by dipole selection rules to the coupling of the outgoing electrons in ³P, ¹D, and ¹S initial states of the target atoms. Carbon and neon share these possible symmetries for the coupling of their valence electrons. Results are presented for the energy-sharing single differential cross section (SDCS) and triple differential cross section (TDCS), further elucidating the impact of the initial state symmetry in determining the angular distributions that are impacted by the correlation that drives the DPI process. Full article

Valence bond theory (VB) was used to determine the extent and driving forces for covalent vs. dative bonding in 10-valence-electron diatomic molecules N₂, CO, NO⁺, CN⁻, P₂, SiS, PS⁺, and SiP⁻. VBSCF calculations were performed at the CCSD(T)/cc-pVDZ optimized geometries. The full triply bonded system included 20 VB structures. A separation of the σ and π space allowed for a subdivision of the full 20 structure set into sets of 8 and 3 for the π and σ systems, respectively. The smaller structure sets allowed for a more focused look at each type of bond. In situ bond energies for σ bonds, individual π bonds, the π system, and triple bonds follow expected trends. Our data shows that N₂ and P₂ have three covalent bonds whereas CO and SiS contain two covalent and one dative bond, and charged species NO⁺, CN⁻, PS⁺, and SiP⁻ are a mixture of N₂ and CO type electronic arrangements, resulting in a nearly equal charge distribution. Dative bonds prefer to be in the π position due to enhanced σ covalency and π resonance. Both σ and π resonance energies depend on a balance of ionic strength, orbital compactness, σ constraints, and bond directionality. Resonance energy is a major contributor to bond strength, making up more than 50% of the π bonds in SiS and PS⁺ (charge-shift bonds), and is greater than charge transfer in dative bonds. Full article