bluuebunny/crossref_metadata_2025 huggingface dataset:
High-temperature efficient luminescence of dilute-nitride InGaAsN quantum dots with deep electron potential
Authors: Morita Ayano , Hiura Satoshi , Takayama Junichi , Murayama Akihiro
Published: December 2023

The temperature dependence of the optical properties of In0.4Ga0.6As0.98N0.02 quantum dots (QDs) was investigated using continuous-wave and time-resolved photoluminescence (PL). Significant increases in the PL peak energy and the PL linewidth were observed at temperatures above 200 K, which reflected the high luminescence efficiency of ground and excited states at high temperatures. The PL decay times of the ground state were almost constant between 200 and 300 K at 200–220 ps, which were significantly longer than that of 38 ps for the In0.4Ga0.6As QDs at 300 K. The temperature independence of the PL decay time represents significant suppression of the thermal escape and the thermal excitation of electrons because the electron ground-state localization energy is much larger than the thermal energy. The PL intensity of the In0.4Ga0.6As0.98N0.02 QDs was seven times stronger than that of the In0.4Ga0.6As QDs at 300 K, and this tendency was maintained up to 400 K with a PL intensity one order of magnitude stronger. These findings demonstrate that lowering the QD conduction band by nitrogen incorporation is an effective approach for achieving strong QD luminescence above room temperature.
Advancing understanding of structural, electronic, and magnetic properties in 3d-transition-metal TM-doped α-Ga2O3 (TM = V, Cr, Mn, and Fe): A first-principles and Monte Carlo study
Authors: Peng Bo , Yu Miao , Sun Kai , Yuan Lei , Zhang Yuming , Yang Shuai , Dong Linpeng , Jia Renxu
Published: December 2023

In this paper, we investigated the properties of transition metal (TM)-doped α-Ga2O3 using first-principles calculations and Monte Carlo simulations. α-Ga2O3 is a wide-bandgap semiconductor material with enhanced performance and lower fabrication costs on sapphire substrates compared to β-Ga2O3. Doping with TMs can modify electrical transport, optical absorption, and magnetic properties, yet theoretical studies on this are scarce. Our study focused on V, Cr, Mn, and Fe impurities. We introduced a newly proposed scheme for efficiently determining the ground-state defect configuration during structural relaxation. We adopt a recent, novel image charge correction method to accurately calculate formation enthalpy and thermodynamic transition levels for spin-polarized transition metal ion doping, without employing the empirical dielectric constant. Results showed Cr ions tend to neutral substitutional Ga, while V, Mn, and Fe impurity ions tend to carry a negative charge in common n-type α-Ga2O3. Magnetic moments and spin-splitting impurity levels primarily arise from transition metal impurities and their d orbitals. We used the generalized four-state method to calculate exchange interaction constants between substitution lattice sites and identified (anti) ferromagnetic couplings at specific distances in a 120-atom supercell, which are negligible in total energy calculations. Monte Carlo simulations indicated a Curie temperature of 360 K in n-type α-Ga2O3: Mn system with 12.5% doping, suggesting intrinsic ferromagnetic ordering based on the Heisenberg model. Our study contributes to understanding TM-doped α-Ga2O3 electronic structure and magnetic properties through improved methodologies. The approach can be applied in research involving other TM-doped oxides or wide-bandgap semiconductors.
Anisotropic emission wavelength distribution of semipolar InGaN quantum wells on symmetric convex lens-shaped GaN microstructures
Authors: Matsuda Yoshinobu , Sakaki Atsushi , Funato Mitsuru , Kawakami Yoichi
Published: December 2023

We fabricated InGaN quantum wells (QWs) on convex lens-shaped GaN microstructures formed on semipolar (1¯1¯22¯) GaN substrates. Despite the centrosymmetric lens-like shapes, the overgrown InGaN QWs exhibit an anisotropic emission wavelength distribution. This behavior is distinct from the concentric wavelength distribution found in microlens QWs on the polar (0001) plane. The anisotropic distribution is mainly attributed to the In composition variations, which are influenced by the asymmetry of the (1¯1¯22¯) crystallographic plane. The obtained results demonstrate that the (1¯1¯22¯) microlens QWs serve as multi-wavelength light emitters and allow us to investigate unstable planes around the (1¯1¯22¯) plane, which have remained unexplored.
Water entry of spheres with impact-axis channels
Authors: Alif Md Emazuddin , Husain Azeem , Quizhpe Christopher , Maynor Elias , Dickerson Andrew K.
Published: December 2023

Spheres are the most studied water entry projectile due to their symmetry and simplicity, but in practical applications, it is rare that an impacting body is perfectly spherical. Perturbations to the classical impactor are thus critical for aligning fundamental investigation with more advanced engineering applications. This study investigates the water entry of hydrophilic and hydrophobic spheres with through-channels along the water entry axis and producing deep seal cavities. The channels allow water to pass through the sphere to create a jet tailing the sphere and hastening cavity pinch-off. Channeled spheres produce smaller cavities than their intact counterparts and suppress the onset of cavity formation. Spheres with channels show similar drag coefficients as solid, intact spheres.
Fractal dimension of heights facilitates mesoscopic mechanical properties in ternary hard film surfaces
Authors: Das Abhijeet , Chawla Vipin , Jaiswal Jyoti , Begum Kulsuma , Pinto Erveton P. , Matos Robert S. , Yadav Ram P. , Ţălu Ştefan , Kumar Sanjeev
Published: December 2023

Hardness of thin films is a noteworthy property in the electronic and mechanical industry and is generally observed to be dependent on the degree of roughening facilitated from surface heights' surface spatial heterogeneity at the mesoscopic observation scale. Nonetheless, owing to enhanced scale fluctuations and higher-order central moments, conventional parameters provide limitations and errors in capturing the spatial heterogeneity of surfaces. Herein, we have utilized scale-independent fractal parameters to analyze the spatial heterogeneity of surface heights in Ti1−xSixN ternary hard films deposited with varying Si doping concentrations using sputtering technique. The fractal dimension, lacunarity coefficient, Moran index, surface entropy, Otsu's separability, and fractal succolarity were computed to provide an overarching understanding of the surface heights' spatial heterogeneity. Principal component analysis was employed on the data sets to identify the parameter(s) accounting for the maximum variance and accordingly, the structure–property relation between spatial heterogeneity of surface and hardness is analyzed and discussed in the context of the fractal dimension of surface heights. The results indicate the possibility of mesoscopic surface engineering and, consequently, tuning of hardness and modulus of elasticity in Ti1−xSixN hard films by mere changing of surface spatial heterogeneity facilitated by the fractal dimension of surface heights.
Three-dimensional lattice Boltzmann simulations for droplet impact and freezing on ultra-cold superhydrophobic surfaces
Authors: Xu Yunjie , Tian Linlin , Bian Qingyong , Guo Wei , Zhu Chunling , Zhao Ning
Published: December 2023

Droplet impact and freezing on cold surfaces is a widely encountered multi-physical phenomenon involving droplet deformation and the liquid–solid phase change. Due to its complexity in nature, it is challenging to simulate the three-dimensional (3D) droplet impact and freezing process. Furthermore, due to the limitation of experimental techniques, it is not easy to experimentally investigate the impact of liquid droplets on ultra-cold superhydrophobic surfaces, which is crucial in some applications. Thus, in the present work, a 3D lattice Boltzmann (LB) method is developed to simulate the droplet impact and freezing on an ultra-cold superhydrophobic surface, in which an enhanced cascaded LB method is used to solve the multiphase flow field, and a multi-relaxation-time scheme is applied to solve the liquid–solid phase change model. The previous experimental results are numerically reproduced, proving that the present model can satisfactorily describe the droplet impact and solidification. The surface temperatures have no significant influence on droplet spreading. However, during the droplet retraction, a rim of ice first appears near the three-phase contact line, and then, the droplet bottom will completely solidify into ice. The occurrence of solidification at the bottom of the droplet will lead the droplet to break at a lower impact velocity, which can only be observed at a high Weber number on the room-temperature superhydrophobic surface. In addition, the effects of surface temperatures and Weber numbers on the evolution of spreading factors and space-averaged heat flux are also quantitatively analyzed in detail.
Improving the machined surface in electrochemical mill-grinding by particle tracking fluid simulation and experimental research
Authors: Lin Liqu , Liu Yang , Xue Wei , Cai Yan , Ouyang Pengfei , Zhang Zhaoyang , Xu Kun , Zhu Hao , Wang Jingtao , Lu Jinzhong
Published: December 2023

The hybrid machining method called electrochemical mill-grinding is an advanced machining technology, which can achieve high-quality processing of various difficult-to-cut materials. However, achieving rapid transportation and removal of processed products within a small machining gap is a key challenge, which directly affects the final machined surface quality. In this paper, the product transport under different flushing modes was studied through numerical simulation of the flow field. By using the particle tracking method, the time required for the removal of machining products from the machining gap was dynamically simulated. The analysis results indicated that the removal speed of machining products could be significantly improved when the flushing pressure was 0.8 MPa and the electrolyte jet angle was 30°. In addition, machining experiments were conducted. The machining experiment results showed that the machined surface had a metallic luster with clear edge contours. The grinding marks on the machined surface indicated the grinding effect. The continuous machining of complex patterns demonstrated the reliability of this hybrid machining process.
Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles
Authors: Huang Zhiru , Wang Zhifan , Zhou Xiaojun , Wang Fan
Published: December 2023

Nanoscale magnesium clusters are important potential hydrogen storage materials, and density functional theory (DFT) is mainly used for their theoretical investigation. The results of the coupled-cluster theory at the singles and doubles level with a perturbative treatment of triples [CCSD(T)] were employed previously to choose proper exchange–correlation (XC) functionals in DFT calculations for magnesium clusters, but it is too expensive to be applied to Mgn with n > 7. The diffusion Monte Carlo (DMC) method is employed in this work to study magnesium clusters up to nanosize. The error of atomization energies with DMC using single-determinant-Jastrow (SDJ) trial wavefunctions has been shown to be somewhat larger than that of CCSD(T) for many molecules. However, cohesive energies with DMC using SDJ for Mgn with n ≤ 7 are in excellent agreement with those of CCSD(T) using the aug-cc-pVQZ basis set, with a difference of less than 1 kcal/mol. DMC results are employed to investigate the performance of different XC functionals on magnesium clusters. Our results indicate that the PBE0 functional is the best XC functional for determining the lowest-energy isomer when compared with DMC results, while the RPBE functional is the best XC functional for calculating cohesive energies per atom of these magnesium clusters with a mean absolute error of 0.5 kcal/mol. These XC functionals are expected to provide reasonable results for even larger magnesium clusters.
Can a coarse-grained water model capture the key physical features of the hydrophobic effect?
Authors: Ghosh Kuntal , Loose Timothy D. , Voth Gregory A.
Published: December 2023

Coarse-grained (CG) molecular dynamics can be a powerful method for probing complex processes. However, most CG force fields use pairwise nonbonded interaction potentials sets, which can limit their ability to capture complex multi-body phenomena such as the hydrophobic effect. As the hydrophobic effect primarily manifests itself due to the nonpolar solute affecting the nearby hydrogen bonding network in water, capturing such effects using a simple one CG site or “bead” water model is a challenge. In this work, we systematically test the ability of CG one site water models for capturing critical features of the solvent environment around a hydrophobe as well as the potential of mean force (PMF) of neopentane association. We study two bottom-up models: a simple pairwise (SP) force-matched water model constructed using the multiscale coarse-graining method and the Bottom-Up Many-Body Projected Water (BUMPer) model, which has implicit three-body correlations. We also test the top-down monatomic (mW) and the Machine Learned mW (ML-mW) water models. The mW models perform well in capturing structural correlations but not the energetics of the PMF. BUMPer outperforms SP in capturing structural correlations and also gives an accurate PMF in contrast to the two mW models. Our study highlights the importance of including three-body interactions in CG water models, either explicitly or implicitly, while in general highlighting the applicability of bottom-up CG water models for studying hydrophobic effects in a quantitative fashion. This assertion comes with a caveat, however, regarding the accuracy of the enthalpy–entropy decomposition of the PMF of hydrophobe association.
Exciton properties for MoS2 grown with the horizontal and vertical orientation
Authors: Yang Ming-Ming , Tan Li , Gao Qian , Yan Qi-Geng , Xia Wen-Xin , Liu Yan-Liang , Hu Xiao-Wen , Wu Chun-Lin , Liang Bao-Lai , Zhao Xiao-Hui , Cong Ri-Dong , Li Xiao-Li
Published: December 2023

The exciton properties play a crucial role in controlling the optical properties of molybdenum disulfide (MoS2). In this work, horizontally oriented MoS2 (H-MoS2), horizontally and vertically oriented MoS2 (HV-MoS2), and vertically oriented MoS2 (V-MoS2) on the same SiO2/Si substrate have been synthesized and investigated using temperature-dependent photoluminescence spectroscopy from 7 to 300 K. Except for direct excitons called as A and B peaks, indirect exciton named as I peak is discovered with the splitting of three peaks. Compared with direct excitons, indirect excitons appear to be more susceptible to the orientation of MoS2. The exciton activation energies are larger, and the exciton–phonon coupling is stronger in V-MoS2 than in H-MoS2. The exciton properties of HV-MoS2 are more similar to those of V-MoS2, but there are some unusual phenomena. Our work provides a reference for optoelectronic applications based on transition-metal dichalcogenides represented by MoS2 grown with horizontal and vertical orientations.
An island-like Re-containing phytate bimetal nanocluster catalyst for exceptional overall glucose electrolysis hydrogen production
Authors: Zhang Lin , Li Gaoyuan , Chen Shuyan , Yan Han , Zhao Shuaishuai , Huang Zixuan , Zhai Yiqing , Ding Liping , Li Qi , Wang Yanqing
Published: December 2023

In this paper, an island-like Re-containing phytate bimetal nanocluster catalyst was uniformly prepared on nickel foam by the chemical induced deposition@self-assembly method. The existence of valence-enriched Re and hydrophilic phytate molecules will improve the active area, charge transfer rate, and wetting ability of the intrinsic NiP catalyst. The bifunctional NiRe-IP6 catalyst can drive 100 mA/cm2 glucose oxidation reaction (GOR) and hydrogen evolution reaction (HER) processes by only 1.28 V [vs reversible hydrogen electrode (RHE)] and −0.115 V (vs RHE) in alkaline glucose electrolyte, respectively, outperforming almost all the as-reported GOR/HER bifunctional catalysts, especially at high current density.
Subgrid modeling of urban flooding incorporating buildings' effects
Authors: Zhang Jing , Wu Guoxiang , Liang Bingchen , Chen Yujie
Published: December 2023

Coastal cities at low-lying elevations face extensive inundation risks when attacked by extreme storm surges or tsunamis. Efficient and accurate modeling of flooding is critical for reducing losses in economic and lives. Therefore, the paradox arises that the computational cost is usually too high for rapid forecasts when considering the complex topography and buildings. The present contribution presents a subgrid-based approach, which combines the subgrid model and a drag force module, to realize efficient modeling of urban flooding at a high resolution. The volume-occupation effects of buildings are incorporated naturally in the subgrid treatment, and the blockage, sheltering, and frictional effects of buildings acting on the flows are considered through a simple, bulk parameterization in the form of drag forces. The model is validated with a laboratory experiment and then applied to an ideal numerical model at a real city scale. The proposed model is compared to three other models using coarse grids, with high-resolution simulation results serving as the benchmark for evaluation. The results demonstrate that the presence of buildings induces noticeable alterations in the distribution of water level and velocity fields within the urban area. The proposed model yields comparable predictions to the benchmark in terms of inundation extent, elevation, and velocity. Furthermore, the model exhibits minor sensitivity to grid size, allowing for a significant reduction in computational time compared to high-resolution simulations. The model achieves a well-balanced combination of high resolution, accuracy, and efficiency for large-scale simulations of coastal urban flooding.
Structural and surface engineering promotes Zn-ion energy storage capability of commercial carbon cloth
Authors: Liu Qiyu , Xu Wei , Zheng Dezhou , Wang Fuxin , Wang Yi , Lu Xihong
Published: December 2023

Aqueous Zn-ion hybrid supercapacitors (AZHSCs) combining the advantages of high-energy batteries and high-power supercapacitors see a bright future, but they still suffer from the poor capacity of carbonic cathodes. Herein, a functionalized porous carbon cloth (denoted as FPCC) electrode is demonstrated based on commercial carbon cloth (denoted as CC) tuning by structural and surface engineering. The constructed exfoliated porous carbon layer and the negatively charged functionalized interface not only increase the electrical double layer capacitance but also favor the chemical adsorption of Zn2+ to obtain additional pseudocapacitance. Consequently, the FPCC electrode delivers a high capacity of 0.16 mAh cm−2 at 4 mA cm−2, which is 923.8 times higher than CC, and a long cycle life (85.0% capacity retention after 30 000 cycles). More importantly, the Zn//FPCC AZHSC possesses an impressive energy density (3.3 mWh cm−3) and power density (240 mW cm−3), superior to many advanced batteries and supercapacitors. The quasi-solid-state device is also assembled as a demo. This modification strategy may provide new opportunities for high-performance AZHSCs.
Phase synchronization in a sparse network of randomly connected neurons under the effect of Poissonian spike inputs
Authors: Boaretto Bruno R. R. , Protachevicz Paulo R. , Hansen Matheus , Oliveira Jonas , Andreani Alexandre C. , Macau Elbert E. N.
Published: December 2023

This article investigates the emergence of phase synchronization in a network of randomly connected neurons by chemical synapses. The study uses the classic Hodgkin–Huxley model to simulate the neuronal dynamics under the action of a train of Poissonian spikes. In such a scenario, we observed the emergence of irregular spikes for a specific range of conductances and also that the phase synchronization of the neurons is reached when the external current is strong enough to induce spiking activity but without overcoming the coupling current. Conversely, if the external current assumes very high values, then an opposite effect is observed, i.e., the prevention of the network synchronization. We explain such behaviors considering different mechanisms involved in the system, such as incoherence, minimization of currents, and stochastic effects from the Poissonian spikes. Furthermore, we present some numerical simulations where the stimulation of only a fraction of neurons, for instance, can induce phase synchronization in the non-stimulated fraction of the network, besides cases in which for larger coupling values, it is possible to propagate the spiking activity in the network when considering stimulation over only one neuron.
Feeding of planktotrophic squirmers: Effects of mobility and elongation of planktonic particles
Authors: Li Bocheng , Qiu Jingran , Zhao Lihao
Published: December 2023

Ciliated micro-organisms feed on small planktonic and inorganic particles. Investigating their feeding ability is valuable for understanding corresponding ecodynamics. However, how the feeding ability is affected by the motility and elongation of their food particles remains unknown. In this study, we carry out numerical simulations based on a squirmer model and a point-particle model to represent the ciliated micro-organisms and planktonic particles, respectively. The feeding of the squirmer is accomplished by generating a flow field that attracts particles nearby. This squirmer-induced flow is described by the sum of multiple modes of Legendre polynomials. We adopt a 2-mode model, formed by the first mode and any other one, to investigate the influence of the flow structure on the feeding ability. The latter mode identifies the flow field under the two constraints of the constant maximum surface speed and the fixed vortex size. We find that the dependency of the feeding ability on the flow field varies with the mobility of food particles significantly. For non-motile particles, the feeding ability is little disturbed by the flow mode. While for motile particles, the feeding ability is negatively correlated with the flow mode, which suggests an efficient feeding strategy where the squirmer prioritizes enhancing swimming over attraction to capture more particles. Meanwhile, the elongation of food particles also plays an important role, as more elongated motile particles are more likely to be captured by the flows with high modes. This investigation advances the understanding of feeding on motile and elongated particles.
Optical spectrum of n-type and p-type monolayer MoS2 in the presence of proximity-induced interactions
Authors: Liu J. , Xu W. , Xiao Y. M. , Ding L. , Li H. W. , Peeters F. M.
Published: December 2023

In this paper, we examined the effects of proximity-induced interactions such as Rashba spin-orbit coupling and effective Zeeman fields (EZFs) on the optical spectrum of n-type and p-type monolayer (ML)-MoS2. The optical conductivity is evaluated using the standard Kubo formula under random-phase approximation by including the effective electron–electron interaction. It has been found that there exist two absorption peaks in n-type ML-MoS2 and two knife shaped absorptions in p-type ML-MoS2, which are contributed by the inter-subband spin-flip electronic transitions within conduction and valence bands at valleys K and K′ with a lifted valley degeneracy. The optical absorptions in n-type and p-type ML-MoS2 occur in THz and infrared radiation regimes and the position, height, and shape of them can be effectively tuned by Rashba parameter, EZF parameters, and carrier density. The interesting theoretical predictions in this study would be helpful for the experimental observation of the optical absorption in infrared to THz bandwidths contributed by inter-subband spin-flip electronic transitions in a lifted valley degeneracy monolayer transition metal dichalcogenides system. The obtained results indicate that ML-MoS2 with the platform of proximity interactions make it a promising infrared and THz material for optics and optoelectronics.
Characteristics of aerodynamic interference and flow phenomenology around inclined square prisms
Authors: Chen Zengshun , Li Sijia , Zhang Likai , Yuan Chenfeng , Zhao Zhihang , Wu Yu , Xu Yemeng , Li Cruz Y.
Published: December 2023

This study conducts large eddy simulations (LES) to investigate the aerodynamic interference effects and flow field characteristics of the flow around square cylinders, taking into account the inclination of the disturbed structure. The configurations of the structures involve tandem and side-by-side arrangements with the inclination angles of the disturbed structure including +15°, 0°, and −15°. The identification of flow field characteristics involves the examination of multiple components, particularly time-averaged velocity streamlines, axial flow patterns, instantaneous spanwise vortices, and time-averaged wake vortex structures. The results indicate that the vortex structure features of the flow field are significantly influenced by the arrangement type and the inclination angle of the disturbed structure. In contrast to the tandem arrangement, structures arranged in the side-by-side arrangement undergo a considerably reduced intensity of influence from aerodynamic interference effects. The blocking effect of the tandem arrangement and the channel effect of the side-by-side arrangement are undermined when the inclination angle is positive (α > 0). This study enhances the comprehension of aerodynamic interference in inclined prisms and simultaneously establishes a theoretical foundation for the wind resistance design of building structures.
End-to-end material thermal conductivity prediction through machine learning
Authors: Srivastava Yagyank , Jain Ankit
Published: December 2023

We investigated the accelerated prediction of the thermal conductivity of materials through end-to-end structure-based approaches employing machine learning methods. Due to the non-availability of high-quality thermal conductivity data, we first performed high-throughput calculations based on first principles and the Boltzmann transport equation for 225 materials, effectively more than doubling the size of the existing dataset. We assessed the performance of state-of-the-art machine learning models for thermal conductivity prediction on this expanded dataset and observed that all these models suffered from overfitting. To address this issue, we introduced a different graph-based neural network model, which demonstrated more consistent and regularized performance across all evaluated datasets. Nevertheless, the best mean absolute percentage error achieved on the test dataset remained in the range of 50–60%. This suggests that while these models are valuable for expediting material screening, their current accuracy is still limited.
Dynamics of fiber optic airgun bubbles for micropropulsion
Authors: Li Hanyang , Yang Xulong , Zhou Gaoqian , Sun Jiapeng , Chen Ying , Tang Xianqi , Ge Yang
Published: December 2023

While extensive research on pressure wave emissions from meter-scale airgun bubbles, the dynamics at the microscale, particularly regarding fiber laser-induced bubble generation, remains less explored. In this Letter, we investigate the dynamic properties of a fiber optic airgun that fires bubbles to propel polystyrene particles in a two-dimensional plane. A linear dependence of particle propulsion on energy distribution with respect to length is observed. The temporal ejection behavior of the particles is attributed to the abrupt jerk response caused by the expansion diminishes of the bubble. We identify two hydrodynamic regimes governing the liquid–solid interaction, i.e., the axial bubble pressure along the fiber is determined by the bubble-particle length, yielding a boundary coefficient of 0.65. We find the dimensionless maximum axial displacement of the particle approximately follows fourth-power scaling laws and aligns with the experimental results in their respective regimes. Such a study offers potential avenues for micromechanical configurations to manipulate interactions among disparate microsystems, especially in the field of microbubble-driven mechanical actuators.
Lanthanide coordination polymers based on an aromatic dicarboxylic acid and 1,10-phenanthroline ligands: synthesis, structure and luminescence properties
Authors: Wang Shu-Ju , Liu Yang , Zhang Zhi-Qing , Li Qian , Xiong Gang , You Li-Xin , Sun Yaguang
Published: December 2023

A novel series of lanthanide coordination polymers (Ln-CPs) have been obtained based on mixed ligands, 2-[(4-carboxyphenyl)methoxy]benzoic acid (H2cob) and 1,10-phenanthroline (phen), namely {Ln[(Hcob)(cob)(phen)]n, Ln = La (1), Pr (2), Sm (3), Eu (4)}. Complexes 1–4 were characterized by single crystal X-ray diffraction, elemental analysis, powder X-ray diffraction, infrared spectroscopy and thermogravimetric analysis. Single crystal X-ray diffraction revealed that complexes 1–4 show two-dimensional layer structures. The luminescence properties of complexes 3 and 4 were thoroughly investigated.
Robust calculus for biotransformation in wastewater generalised across thousands of chemicals and conditions
Authors: Nolte Tom M. , Peijnenburg Willie J. G. M. , van Vlaardingen Peter L. A.
Published: December 2023

Environmental context Decades of research tried to understand the inherent complexity of biodegradation of contaminants. We describe calculus of biodegradation driven by bioavailability, redox, geometry and acclimation (adaptation) of microbiota. We tested predictions for thousands of contaminants across wastewater treatment plants, explaining up to 70% of the variance in observations. This competes with more intensive methods, and enables more efficient monitoring, experimentation and data interpretation. Rationale Release of harmful contaminants of emerging concern (CECs) in the environment prompts possible adverse toxicological effects. Increasing population, water use and process wastewater generation require more efficient removal of contaminants that allows for effluent discharge within environmental regulatory limits. Wastewater treatment plants (WWTPs) can remove hazardous contaminants, limiting unwanted release. Fine-tuning WWTP settings to fit the location, time, season, wastewater type, etc. may enhance removals to reduce CEC concentrations and toxic pressures. Methodology For this purpose, we need robust tools to calculate removal efficiencies. We studied influences of operational settings and CEC properties on their removal in WWTPs. For this purpose, we parameterised thermochemical properties of CECs: for their (1) speciation and acidification, (2) (re/im)mobilisation due to (de)sorption into solid/water, (3) redox-mediated biotransformation and (4) acclimation of biomass so to utilise metabolic pathways for biotransformation. By combining these parameters, we developed an energy-based framework for calculating biotransformation rates. Results We evaluated our calculus using removal efficiency (%) data for 373 measurements of 60 CECs in 14 different Dutch WWTPs and an additional 667 CECs in 49 WWTPs across the world. Our prediction precision, R2 ≈ 0.65 (P < 10−5), captures influences of wastewater characteristics (multiple measurements for each WWTP). It is higher than R2-values of modelling approaches currently available. Our model explains CEC removal with appreciative certainty. We identified outliers during evaluation. These outliers were attributed mostly to back-transformation and uncertainty in long-term background concentrations of contaminants, causing consequent acclimation of microbial consortia. Discussion Biodegradability and CEC-degrading biomass can be estimated from concentration and environmental residence time. Our framework and underlying parametrisations have a mechanistic basis, utilising simple WWTP operational information (CEC concentration, temperature, suspended solids concentration, oxygen demand, etc.). Thereby, our work has wide potential for implementation. Our approach can supplement current fate assessment for CECs for improved environmental risk assessments. We conclude by discussing the potential for removal enhancement.
Emergence and collapse of reciprocity in semiautomatic driving coordination experiments with humans
Authors: Shirado Hirokazu , Kasahara Shunichi , Christakis Nicholas A.
Published: December 2023

Forms of both simple and complex machine intelligence are increasingly acting within human groups in order to affect collective outcomes. Considering the nature of collective action problems, however, such involvement could paradoxically and unintentionally suppress existing beneficial social norms in humans, such as those involving cooperation. Here, we test theoretical predictions about such an effect using a unique cyber-physical lab experiment where online participants (
N
= 300 in 150 dyads) drive robotic vehicles remotely in a coordination game. We show that autobraking assistance increases human altruism, such as giving way to others, and that communication helps people to make mutual concessions. On the other hand, autosteering assistance completely inhibits the emergence of reciprocity between people in favor of self-interest maximization. The negative social repercussions persist even after the assistance system is deactivated. Furthermore, adding communication capabilities does not relieve this inhibition of reciprocity because people rarely communicate in the presence of autosteering assistance. Our findings suggest that active safety assistance (a form of simple AI support) can alter the dynamics of social coordination between people, including by affecting the trade-off between individual safety and social reciprocity. The difference between autobraking and autosteering assistance appears to relate to whether the assistive technology supports or replaces human agency in social coordination dilemmas. Humans have developed norms of reciprocity to address collective challenges, but such tacit understandings could break down in situations where machine intelligence is involved in human decision-making without having any normative commitments.
Prediction during spoken language processing in monolingual and multilingual children
Authors: Bosch Jasmijn E. , Foppolo Francesca
Published: December 2023

Listeners use linguistic cues to anticipate upcoming words, but not all do so to the same extent. While we know
that monolingual children use prediction during spoken language processing from a young age and that adult L2 speakers may
sometimes be slower, very few studies have focused on bilingual or multilingual children. Moreover, previous research suggests
that literacy boosts anticipation in spoken language processing, but this has not been tested yet in bi/multilinguals. We
investigated linguistic prediction and its relation to reading and vocabulary skills in 38 eight- to twelve-year-old bilingual and
multilingual children who speak different heritage languages and Italian as the majority language, in comparison to 32 age-matched
monolingual Italian children. Using a visual world eye tracking method, we tested children’s ability to anticipate nouns based on
morphosyntactic cues (gender- and number-marked articles) in Italian. The results show efficient prediction in both groups,
although monolinguals were faster than bi/multilinguals. While we found a positive relation between predictive language processing
and reading in monolingual children, there were no reliable effects in bilingual and multilingual children. Future work is
required to better understand the relation between prediction and literacy in this population.
Style in speech and narration of two English translations of Hongloumeng
Authors: Chou Isabelle , Liu Kanglong
Published: December 2023

This study examines the style of two English translations of Hongloumeng, by David Hawkes, and
Xianyi Yang and Gladys Yang. It makes use of multidimensional analysis to identify how the two translations differ in their
sub-registers (narration and fictional speech). The results reveal that the Yangs’ translation of narration is relatively more
narrative and context-independent, whereas Hawkes’ is more active and context-bound. Similarly, Hawkes’ translation of fictional
speech is more conversational and interactional and tends more towards the orality scale with a strong emphasis on the involvement
of fictional characters. In contrast, the Yangs’ translation of fictional speech tends to be more informational and explicit.
These stylistic differences reflect the translators’ conscious and/or unconscious choices, which are attributable to their
language backgrounds, translation strategies, and cultural stances. By taking sub-register variation and the functions of
linguistic features into consideration, the article outlines a new approach to investigating translation style.
The potential of provitamin A maize (
Zea mays
L.) biofortification in sub-Saharan Africa: Current status, opportunities, challenges and perspectives: A review
Authors: Mudadirwa Derek , Ndhlela Thokozile , Olakojo Samuel Adewolo , Gonhi Tinovonga
Published: December 2023

Maize is a potential crop for improving food and nutritional security for over 300 million people in sub-Saharan Africa (SSA). It is the most preferred cereal crop in SSA because of its diversified uses, taste and higher grain yield potential compared to other cereals. However, overdependence on maize-based diets without vitamin A supplementation is associated with the highest rates of vitamin A deficiency (VAD) in SSA. Vitamin A deficiency mostly affects children under the age of 5 years, pregnant and lactating women, accounting for the worst disease burden, and infant mortality in SSA. To date provitamin A maize breeding programmes of HarvestPlus partnered with CIMMYT and IITA, private seed companies and national plant breeding programmes developed at least 70 elite varieties to curb VAD in SSA. This review summarizes the potential of provitamin A maize in SSA focusing on (1) reasons why maize is a good choice for provitamin A biofortification, (2) the prevalence of vitamin A deficiency in SSA, (3) the Global Hunger Index (GHI) and extent of hidden hunger, (4) possible interventions to curb vitamin A deficiency in SSA and their applicability, (5) status of the provitamin A maize varieties released, (6) level of adoption and consumer perception of provitamin A maize-based food, (7) the impact of climate change in maize productivity in SSA and (8) the breeding methods for developing provitamin A maize-resilient genotypes to mitigate the effects of climate change in SSA.
Tunable hydrogen evolution reaction of vacancy-defective MoSe2/WSe2 heterojunctions based on first-principle calculation
Authors: Chen Xi , Liu Huating , Zhang Shenrui , Qi Xiang , Zhong Jianxin , Huang Zongyu
Published: December 2023

Two-dimensional transition metal disulfides (TMDs) heterojunction is a very promising non-precious metal catalyst that has been widely used as a catalyst for hydrogen evolution reactions. In this paper, the effects of different positions of Se vacancies on the electronic structure and hydrogen evolution reaction electrocatalyst of MoSe2/WSe2 heterojunction are investigated by first-principles calculations. After the introduction of vacancy, defect states appear between the conduction band bottom and the Fermi energy level of the heterojunction. This is more favorable for the electron transfer between H and the substrate. The results of the density of states calculations indicate that the defect states appear because the d orbitals of the transition metal atoms containing the Se vacancy layer hybridize with the p orbitals of the Se atoms. The differential charge density indicates that the Se vacancies promote the charge transfer of MoSe2/WSe2. In addition, calculations of the Gibbs free energy for the hydrogen evolution reaction of heterojunctions show that Se vacancies (especially the outer vacancies) enhance the electrocatalytic hydrogen precipitation performance of heterojunctions. The results provide a new way to regulate the hydrogen evolution properties of MoSe2/WSe2 heterojunctions.
Laser-induced graphene on cross-linked sodium alginate
Authors: Vićentić T , Greco I , Iorio C S , Mišković V , Bajuk-Bogdanović D , Pašti I A , Radulović K , Klenk S , Stimpel-Lindner T , Duesberg G S , Spasenović M
Published: December 2023

Laser-induced graphene (LIG) possesses desirable properties for numerous applications. However, LIG formation on biocompatible substrates is needed to further augment the integration of LIG-based technologies into nanobiotechnology. Here, LIG formation on cross-linked sodium alginate is reported. The LIG is systematically investigated, providing a comprehensive understanding of the physicochemical characteristics of the material. Raman spectroscopy, scanning electron microscopy with energy-dispersive x-ray analysis, x-ray diffraction, transmission electron microscopy, Fourier-transform infrared spectroscopy and x-ray photoelectron spectroscopy techniques confirm the successful generation of oxidized graphene on the surface of cross-linked sodium alginate. The influence of laser parameters and the amount of crosslinker incorporated into the alginate substrate is explored, revealing that lower laser speed, higher resolution, and increased CaCl2 content leads to LIG with lower electrical resistance. These findings could have significant implications for the fabrication of LIG on alginate with tailored conductive properties, but they could also play a guiding role for LIG formation on other biocompatible substrates.
A study of 2D GeI2/InTe van der Waals hetero bilayer as a photocatalyst material
Authors: Khengar S J , Parmar P R , Modi Nidhi , Thakor P B
Published: December 2023

The computational study of the van der Waals hetero (vdW) bilayer GeI2/InTe has been carried out in present study. The isolated monolayer GeI2 and InTe have been studied first and the results were compared to the previous studies. The possible stackings are considered after the vdW interaction correction is applied in the structure relaxation. The vdW hetero bilayer stability has been checked from the phonon dispersion and ab initio Molecular Dynamics calculations. The charge transfer from InTe to GeI2 monolayer. Type-II indirect band gap (1.98, 2.01 eV) is verified by the projected band structure and band alignment calculations. The vdW hetero bilayer is a superior photocatalyst for the pH value up to pH = 0 to 11. The optical properties are calculated from the complex dielectric constant. The absorption coefficient shows the enhance absorption of light in the visible and ultraviolet regions. The vdW hetero bilayer has shown low reflectivity (37%) and a high refractive index (2.80) in the visible region. The enhanced optical properties have shown its possible applications in optoelectronic devices.
Durable nonenzymatic electrochemical sensing using silver decorated multi-walled carbon nanotubes for uric acid detection
Authors: Anshori Isa , Ula Linta Rahmatul , Asih Geolita Ihsantia Ning , Ariasena Eduardus , Uperianti  , Raditya Aldyla Nisa , Mulyaningsih Yhana , Handayani Murni , Purwidyantri Agnes , Prabowo Briliant Adhi
Published: December 2023

In this study, we demonstrate a facile, durable and inexpensive technique of producing silver nanoparticles-decorated multi-walled carbon nanotubes (MWCNT/AgNP) on the easy-to-use screen-printed carbon electrodes (SPCE) for non-enzymatic detection of uric acid (UA) in an electrochemical sensor. The developed sensors show great durability for three months in storage, and high specificity performance for preclinical study using spiked UA in a synthetic urine sample. A simple route for this hybrid nanocomposite was proposed through an oxidation–reduction with reflux (ORR) process. A significant increase in the electroactive surface area of SPCE was achieved by modifying it with MWCNT/AgNP. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy-dispersive x-ray spectroscopy (EDX), Fourier-transform infrared (FT-IR) spectroscopy, Raman spectroscopy, and x-ray diffraction (XRD) analysis confirmed this synthesis. The nanocomposite nanostructure electrodes achieved an outstanding UA detection with sensitivity of 0.1021 μA μM−1 and a wide dynamic range of 10–1000 μM. In phosphate-buffered saline (PBS), the measurements achieved a detection limit of 84.04 nM while in pure synthetic urine; it was 6.074 μM. The constructed sensor exhibits excellent stability and durability for several months, and great specificity against interfering compounds, including dopamine (DA), urea, and glucose. Overall, the present outcomes denote the potential of MWCNT/AgNP-decorated SPCE for early uric acid diagnostics tools in health monitoring.
Scalable synthesis of N/S co-doped hard carbon microspheres as a high-performance anode material for sodium-ion batteries
Authors: Zhang Zifang , Huang Bin , Lai Tingmin , Sheng Ao , Zhong Shengkui , Yang Jianwen , Li Yanwei
Published: December 2023

Hard carbon is a promising anode material for sodium-ion batteries (SIBs) due to its abundance. However, it exhibits low reversible capacity and slow kinetics if inappropriate microstructural features are developed during synthesis. Herein, N/S co-doped phenolic resin-based hard carbon microspheres are prepared by a scalable strategy, and the electrochemical performance is assessed both in half cells and full cells. We demonstrate that the expanded interlayer spacing, the increased active sites, and the enhanced capacitive behavior result in the enhanced reversible capacity and promoted kinetics for Na+ storage. The sample with appropriate doping amount exhibits an initial charge capacity of 536.8 mAh g−1 at 50 mA g−1 and maintains 445.9 mAh g−1 after 1000 cycles at a current density of 1 A g–1 in a Na-metal half cell. Coupled with a carbon-coated Na4Fe3(PO4)2P2O7 (NFPP) cathode, the full cell exhibits a capacity of 92.5 mAh g−1 after 90 cycles, with a capacity retention of 91.6%. This work provides a facile and scalable method for synthesizing high-performance hard carbon anode materials for SIBs.
RuSe2/CeO2 heterostructure as a novel electrocatalyst for highly efficient alkaline hydrogen evolution
Authors: Li Nan , Huo Lanlan , Dong Qian , Zhu Bin , Huang Liangqi , Ma Jiangquan
Published: December 2023

Constructing heterojunction to adjust the electronic structure of catalysts is a promising strategy for synergistically improving electrocatalytic activity. In addition, RuSe2 is recognized as an effective alternative to Pt for boosting alkaline hydrogen evolution reaction (HER) on account of its outstanding catalytic properties. Herein, novel RuSe2/CeO2 heterojunction electrocatalysts are fabricated through hydrothermal and thermal treatment methods. The optimal 50% RuSe2/CeO2 heterojunction electrocatalyst exhibits a low HER overpotential of 16 mV to attain 10 mA cm−2 current density and Tafel slope of 66.1 mV dec−1 for hydrogen evolution in 1.0 M KOH. At the same time, the 50% RuSe2/CeO2 heterojunction electrocatalyst also maintains a stable HER activity for 50 h or 3000 CV cycles. The experimental results show that formation of heterogeneous interface between RuSe2 and CeO2 results in the redistribution of electrons at the RuSe2/CeO2 interface, thereby changing the electronic structure of RuSe2 and enhancing the performance of the RuSe2/CeO2 electrocatalyst. This work may provide a feasible way to design efficient hydrogen evolution heterojunction electrocatalysts by modulating the electronic structure in alkaline electrolytes.