Search Results (188)

Children in sub-Saharan Africa remain vulnerable to contracting malaria. While chemoprophylaxis is effective in preventing disease, its impact on social well-being is less understood. In this cross-sectional follow-up study conducted in 2001, we examined the role of chemoprophylaxis on social well-being in rural Gambia. Participants were 141 adolescents (age: 14.8–19.5; 40% male) from five villages, drawn from a longitudinal cohort in which one group received chemoprophylaxis in infancy, while the other received a placebo and began prophylaxis 1–2 years post-trial. Using a walking interview methodology, participants guided researchers through five village locations. Their narrations were coded for emotional content and social themes, followed by network analyses examining the relationships between these themes across treatment groups and gender. Emotional response analysis revealed significant gender differences in valence, with females exhibiting higher positive emotional tone than males (X² = 5.85, p = 0.016). Treatment effects showed gender-specific patterns: among males, the placebo group exhibited higher positive valence compared to the chemoprophylaxis group (X² = 8.34, p = 0.004), while females showed no treatment differences (X² = 1.11, p = 0.291). Affect analysis revealed high positive responses across all groups with no significant differences. Network analysis revealed significant gender differences in how adolescents organize social themes within their communities. Females demonstrated higher centrality in eigenvector (global influence; p = 0.039) and degree centrality (number of direct edges; p < 0.001), indicating greater interconnectedness and influence within the networks. No significant treatment group differences were observed in the network structure across any centrality indicators (all p > 0.05). This study provides an example of how the social–ecological framework and ecologically valid assessment methods, such as the walking interview, can be applied to investigate the interplay between early childhood health interventions, social dynamics, and individual development in a rural African context. The findings revealed that gender exerts a stronger influence than early treatment on adolescent social–emotional development. Full article

A method for generally predicting interface chemical bonding at the metal–oxide interface with the interface reaction considered is reported. So far, the interface between pure metal or alloy and 11 oxides—MgO, Al₂O₃, SiO₂, Cr₂O₃, ZnO, Ga₂O₃, Y₂O₃, ZrO₂, CdO, La₂O₃, and HfO₂—without considering the interface reaction, has been discussed and implemented in the free web-based software product InterChemBond (v2022). Now, the number of oxides available for prediction is 83 in total. Among them, 29 oxides are in one stable valence, and the others are multi-valence. The newly developed prediction method considering the interface reaction is additionally implemented in InterChemBond. The principles and formula for predicting interface bonding while considering interface reactions are provided as well as some screenshots of the software. Full article

In this work we revisit a vast amount of existing data on physical properties of Ti-Zr-Nb-(Cu,Ni,Co) glassy alloys over a broad range of concentrations (from the high-entropy range to that of conventional Cu-, Ni- or Co-rich alloys). By using our new approach based on the total content of late transition metal(s), we derive a number of physical parameters of a hypothetical amorphous TiZrNb alloy: lattice parameter $a=(3.42\pm 0.02)$ Å, Sommerfeld coefficient $\gamma =6.2\mathrm{mJ/mol}$${\mathrm{K}}^2$, density of states at $N\left(E_F\right)=2.6{\left(\mathrm{at}\mathrm{eV}\right)}^{-1}$, magnetic susceptibility $(2.00\pm 0.05)$mJ/${\mathrm{T}}^2$mol, superconducting transition temperature $T_c=(8\pm 1)$K, upper critical field ${\mathrm{\mu }}_0{H}_{c2}\left(0\right)=(20\pm 5)$T, and coherence length $\xi \left(0\right)=(40\pm 3)$Å. We show that our extrapolated results for the amorphous TiZrNb alloy would be similar to that of crystalline TiZrNb, except for superconducting properties (most notably the upper critical field $H_{c2}\left(0\right)$), which might be attributed to the strong topological disorder of the amorphous phase. Also, we offer an explanation of the discrepancy between the variations in $T_c$ with the average number of valency electrons in neighboring alloys of 4d transition metals and some high-entropy alloys. Overall, we find that our novel method of systematic analysis of results is rather general, as it can provide reliable estimates of the properties of any alloy which has not been prepared as yet. Full article

Theoretical calculations were performed to explore the heterogeneous nucleation mechanism of an Mg-Al alloy inoculated by a carbon-containing substance. The valence electron structure and cohesive energy of Al₄C₃ and Al₂C₂Mg crystals were calculated using the empirical electron theory of solids and molecules (EET). The binding energy of Al1-C2 bonds in Al₄C₃ is about 140.6 kJ/mol with a lower number of equivalent bonds. Correspondingly, the binding energy of Al2-C2 bonds is about 129.6 kJ/mol, and the number of equivalent bonds is high. The weak combination of the Al1 and C2 atomic layers might lead to the breaking of Al₄C₃, and then the remaining strong skeleton of the Al2-C2 structure will facilitate the formation of Al₂C₂Mg. Based on the calculating results, the atomic interaction mechanism to account for the heterogeneous nucleation of α-Mg by C inoculation is elaborated, which also provides insights into the essence of the overheating process and the influence of Al and Mn elements on the refinement efficiency of Al₂C₂Mg. Full article

In the natural environment, mechanical energy is widely available as a sustainable and green energy source. In this paper, we successfully convert mechanical energy on ZnO and ZnO/Eu₂O₃ tribocatalysts via a friction route. Electrons were transferred across the contact interface when the catalyst particles and the polytetrafluoroethylene (PTFE)-sealed magnetic bar rubbed against each other under magnetic stirring. At the same time, holes were left on the catalyst while the PTFE absorbed the electrons. Similar to photocatalysis, organic pollutants can be effectively oxidized by the holes in the valence band of sol-gel catalysts due to their strong oxidative ability. The tribocatalytic tests demonstrated that ZnO and ZnO/Eu₂O₃ could eliminate organic analgesics (paracetamol) under magnetic stirring in the dark. By controlling the quantity of rare earth elements (1, 2, and 3 mol%), stirring speed, and the number of magnetic rods, we could further enhance the tribocatalytic performance. In addition to developing a green tribocatalysis approach for the oxidative purification of organic pollutants, this work offers a potential route for converting environmental mechanical energy into chemical energy, which could be used in sustainable energy and environmental remediation. Full article

Combinatorial magnetron sputtering and electrical characterization were used to systematically study the impact of compositional changes in the resistive switching of transition metal oxides, specifically the Zr_xTa_1−xO_y system. Current-voltage behavior across a range of temperatures provided insights into the mechanisms that contribute to differences in the electrical conductivity of the pristine Ta₂O₅ and ZrO₂, and mixed Zr_xTa_1−xO_y devices. The underlying conductive mechanism was found to be a mixture of charge trapping and ionic motion, where charge trapping/emission dictated the short-term cycling behavior while ion motion contributed to changes in the conduction with increased cycling number. ToF-SIMS was used to identify the origin of the “wake-up” behavior of the devices, revealing an ionic motion contribution. This understanding of how cation concentration affects conduction in mixed valence systems helps provide a foundation for a new approach toward manipulating resistive switching in these active layer materials. Full article

Understanding the capabilities of quantum computer devices and computing the required resources to solve realistic tasks remain critical challenges associated with achieving useful quantum computational advantage. We present a study aimed at reducing the quantum resource overhead in quantum chemistry simulations using the variational quantum eigensolver (VQE). Our approach achieves up to a two-orders-of magnitude reduction in the required number of two-qubit operations for variational problem-inspired ansatzes. We propose and analyze optimization strategies that combine various methods, including molecular point-group symmetries, compact excitation circuits, different types of excitation sets, and qubit tapering. To validate the compatibility and accuracy of these strategies, we first test them on small molecules such as LiH and BeH₂, then apply the most efficient ones to restricted active-space simulations of methylamine. We complete our analysis by computing the resources required for full-valence, active-space simulations of methylamine (26 qubits) and formic acid (28 qubits) molecules. Our best-performing optimization strategy reduces the two-qubit gate count for methylamine from approximately 600,000 to about 12,000 and yields a similar order-of-magnitude improvement for formic acid. This resource analysis represents a valuable step towards the practical use of quantum computers and the development of better methods for optimizing computing resources. Full article

Cyclacenes with the general formula C_4nH_2n are cyclic analogs of acenes. Acenes are well-known for their high reactivity, which increases with the number of fused benzene rings. The cyclic strain, absence of a Clar sextet, and diradical or polyradical nature are expected to render cyclacenes highly reactive under ambient conditions. Their primary decomposition pathway is anticipated to involve dimerization or polymerization. We explore the reaction pathway of the [_π4_s + _π4_s] dimerization of [n]-cyclacenes for 6 ≤ n ≤ 20 by density functional theory (DFT) using spin-unrestricted and thermally-assisted-occupation (TAO) formalisms. Computational analysis predicts a stepwise reaction mechanism that starts with the formation of a van der Waals complex and proceeds through a transition state to an intermediate with a single new C–C bond and two unsaturated valences. A subsequent second transition state results in the formation of the dimerization product. However, for smaller cyclacenes (n < 10), neither the van der Waals complex nor the first transition state is involved, and the intermediate is formed without a barrier. The largest [20]-cyclacene investigated exhibits the highest barriers for these processes. However, with a barrier as low as 3.9 kcal/mol at the UB3LYP-D3(BJ)/6-31G(d) level of theory, dimerization is anticipated to occur very rapidly. Full article

Hardness, as a typical mechanical property of dispersion-strengthened tungsten alloy, is influenced by various coupled factors. This paper aims to identify the key factors affecting the hardness of the dispersion-strengthened tungsten alloys with different carbides and oxides as the reinforcement phase in order to enable the high-throughput prediction of hardness. A dataset was established with alloy hardness as the target variable, and the features included the content of reinforcement phase, the Vickers hardness of reinforcement phase, the melting point of the reinforcement phase, the valence electron number of the reinforcement phase, the sintering temperature, the sintering time, pressure, relative density, and grain size. Seven regression models were trained, and we selected random forest, support vector regression, and XGBoost regression machine learning models with better performance to construct a hardness prediction model of the dispersion-strengthened tungsten alloy. SHAP analysis, based on random forests, shows that the content of reinforcement phase, grain size, and relative density have the most significant impact on the hardness. A random forest model is the most suitable machine learning method for predicting the hardness of dispersion-strengthened tungsten alloys in this work. The R² values of the training and test sets are 0.93 and 0.80, and the MAE values of the training and test sets are 22.72 and 38.37. The influence of the most important features on the hardness was also discussed based on the random forest model. This study provides a data-driven approach for the accurate and efficient prediction of the hardness of dispersion-strengthened tungsten alloys, offering an important reference for the design and development of high-performance tungsten alloy materials. Full article

Background: The embodied cognition approach, as applied to concrete knowledge, is centred on the role of the perceptual and motor aspects of experience. To extend the embodied framework to abstract knowledge, some studies have suggested that further dimensions, such as affective or social experiences, are relevant for the semantic representations of abstract concepts. The objective of this study is to develop a measure that can quantitatively capture the multidimensional nature of abstract concepts. Methods: We used dimension-rating methods, known to be suitable, to account for the semantic representations of abstract concepts, to develop a new database of 964 Italian words, rated by 542 participants. Besides classical psycholinguistic variables (i.e., concreteness, imageability, familiarity, age of acquisition, semantic diversity) and affective norms (i.e., valence, arousal), we collected ratings on selected dimensions characterizing the semantic representations of abstract concepts, i.e., introspective, mental state, quantitative, spatial, social, moral, theoretical, and economic dimensions. The measure of exclusivity was incorporated to quantify the number of dimensions, and the respective relevance, for each concept. Concepts with a high value of exclusivity rely on only one/a few dimension/s with high value on the respective rating scale. Results: A multidimensional representation characterized most abstract concepts, with two robust major clusters. The first was characterized by dense intersections among introspective, mental state, social, and moral dimensions; the second, less interconnected, cluster revolved around quantitative, spatial, theoretical, and economic dimensions. Quantitative, theoretical, and economic concepts obtained higher exclusivity values. Conclusions: The present study contributes to the investigation of the semantic organization of abstract words and supports a controlled selection and definition of stimuli for clinical and research settings. Full article

The determination of tungsten oxidation states and W–ligand bond lengths for pyranopterin tungsten enzymes can be negatively impacted by Fourier series termination effects and photodamage/photoreduction in the X-ray beam. As a result, a new set of bond valence sum (BVS) parameters have been derived from bond length data on W(+4) and W(+6) model compounds that were obtained from X-ray crystallography. These new W enzyme-specific BVS parameters have been used in the analysis of pyranopterin tungsten enzyme structural data. The results of this analysis indicate that there are potential issues with the enzyme crystal structures, including the number of ligating atoms to the tungsten atom, the W–ligand bond lengths, and the W oxidation state. We conclude that a BVS analysis of crystallographic and EXAFS structural data will help address these issues, and EXAFS should be more routinely employed in the determination of pyranopterin tungsten enzyme active site structures due to the increased accuracy of this technique for the determination of W–ligand bond distances. Full article

The oxime group is important in organic and inorganic chemistry. In most cases, this group is part of an organic molecule possessing one or more donor sites capable of forming bonds to metal ions. One family of such compounds is the group of 2-pyridyl (aldo)ketoximes. Metal complexes of 2-pyridyl oximes continue to attract the intense interest of many inorganic chemistry groups around the world for a variety of reasons, including their interesting structures, physical and biological properties, and applications. A unique member of 2-pyridyl ketoximes is di-2-pyridyl ketoxime (dpkoxH), which contains two 2-pyridyl groups and an oxime functionality that can be easily deprotonated giving the deprotonated ligand (dpkox⁻). The extra 2-pyridyl site confers a remarkable flexibility resulting in metal complexes with exciting structural and reactivity features. Our and other research groups have prepared and characterized many metal complexes of dpkoxH and dpkox⁻ over the past 30 years or so. This work is an attempt to build a “periodic table” of dpkoxH, which is near completion. The filled spaces of this “periodic table” contain metal ions whose dpkoxH/dpkox⁻ complexes have been structurally characterized. This work reviews comprehensively the to-date published coordination chemistry of dpkoxH with emphasis on the syntheses, reactivity, relationship to metallacrown chemistry, structures, and properties of the metal complexes; selected unpublished results from our group are also reported. The sixteen coordination modes adopted by dpkoxH and dpkox⁻ have provided access to monomeric and dimeric complexes, trinuclear, tetranuclear, pentanuclear, hexanuclear, heptanuclear, enneanuclear, and decanuclear clusters, as well as to a small number of 1D coordination polymers. With few exceptions ({M^IILn^III₂} and {Ni^II₂Mn^III₂}; M = Ni, Cu, Pd, and Ln = lanthanoid), most complexes are homometallic. The metals whose ions have yielded complexes with dpkoxH and dpkox⁻ are Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ag, Cd, Re, Os, Ir, Au, Hg, lanthanoids (mainly Pr and Nd), and U. Most metal complexes are homovalent, but some mixed-valence Mn, Fe, and Co compounds have been studied. Metal ion-assisted/promoted transformations of dpkoxH, i.e., reactivity patterns of the coordinated ligand, are also critically discussed. Some perspectives concerning the coordination chemistry of dpkoxH and research work for the future are outlined. Full article

First, we discuss a common feature of single-phase pure metals and amorphous and high-entropy alloys: the maximum value of hardness corresponding to a valence electron count (VEC) value of around 6.5–7. This correlation is explained by the coincidence that by subtracting the number of sp valence electrons (Nsp = 2) from the VEC we obtain the maximal number of unpaired d electrons, N_d = 4.5–5 in the 3d, 4d, and 5d rows of transition elements. These unpaired d electrons form orbital overlap bonding, which is stronger than the isotropic metallic bonds of a delocalized electron cloud. The more unpaired d electrons there are, the higher the bonding strength. Second, we will discuss the hardness formulas derived from cohesion energy and shear modulus. We will demonstrate that both types of formulas originate in the electrostatic energy density of metallic bonds, expressing a 1/R⁴ dependence. Finally, we show that only two parameters are sufficient to estimate hardness: the atomic radius and the cohesion-based valence. In the case of alloys, our formula gives a lower bound on the hardness only. It is not suitable for calculation of the hardness increase caused by solid solution, grain size, precipitation, and phase mixture. Full article

Emotion recognition is an advanced technology for understanding human behavior and psychological states, with extensive applications for mental health monitoring, human–computer interaction, and affective computing. Based on electroencephalography (EEG), the biomedical signals naturally generated by the brain, this work proposes a resource-efficient multi-entropy fusion method for classifying emotional states. First, Discrete Wavelet Transform (DWT) is applied to extract five brain rhythms, i.e., delta, theta, alpha, beta, and gamma, from EEG signals, followed by the acquisition of multi-entropy features, including Spectral Entropy (PSDE), Singular Spectrum Entropy (SSE), Sample Entropy (SE), Fuzzy Entropy (FE), Approximation Entropy (AE), and Permutation Entropy (PE). Then, such entropies are fused into a matrix to represent complex and dynamic characteristics of EEG, denoted as the Brain Rhythm Entropy Matrix (BREM). Next, Dynamic Time Warping (DTW), Mutual Information (MI), the Spearman Correlation Coefficient (SCC), and the Jaccard Similarity Coefficient (JSC) are applied to measure the similarity between the unknown testing BREM data and positive/negative emotional samples for classification. Experiments were conducted using the DEAP dataset, aiming to find a suitable scheme regarding similarity measures, time windows, and input numbers of channel data. The results reveal that DTW yields the best performance in similarity measures with a 5 s window. In addition, the single-channel input mode outperforms the single-region mode. The proposed method achieves 84.62% and 82.48% accuracy in arousal and valence classification tasks, respectively, indicating its effectiveness in reducing data dimensionality and computational complexity while maintaining an accuracy of over 80%. Such performances are remarkable when considering limited data resources as a concern, which opens possibilities for an innovative entropy fusion method that can help to design portable EEG-based emotion-aware devices for daily usage. Full article

The n-TiO₂ nanoballs–sticks (TiO₂ NBSs) were successfully deposited on p-lightly boron-doped diamond (LBDD) substrates by the hydrothermal method. The temperature-dependent optoelectronic properties and carrier transport behavior of the n-TiO₂ NBS/p-LBDD heterojunction were investigated. The photoluminescence (PL) of the heterojunction detected four distinct emission peaks at 402 nm, 410 nm, 429 nm, and 456 nm that have the potential to be applied in white-green light-emitting devices. The results of the I-V characteristic of the heterojunction exhibited excellent rectification characteristics and good thermal stability at all temperatures (RT-200 °C). The forward bias current increases gradually with the increase in external temperature. The temperature of 150 °C is ideal for the heterojunction to exhibit the best electrical performance with minimum turn-on voltage (0.4 V), the highest forward bias current (0.295 A ± 0.103 mA), and the largest rectification ratio (16.39 ± 0.005). It is transformed into a backward diode at 200 °C, which is attributed to a large number of carriers tunneling from the valence band (VB) of TiO₂ to the conduction band (CB) of LBDD, forming an obvious reverse rectification effect. The carrier tunneling mechanism at different temperatures and voltages is analyzed in detail based on the schematic energy band structure and semiconductor theoretical model. Full article