Fe(III) grafted MoO3 nanorods for effective electrocatalytic fixation of atmospheric N2 to NH3

Electrocatalytic nitrogen reduction reaction (ENRR) offers a carbon-neutral process to fix nitrogen into ammonia, but its feasibility depends on the development of highly efficient electrocatalysts. Herein, we report that Fe ion grafted on MoO₃ nanorods synthesized by an impregnation technique can efficiently enhance the electron harvesting ability and the selectivity of H⁺ during the NRR process in neutral electrolyte. In 0.1 M Na₂SO₄ solution, the electrocatalyst exhibited a remarkable NRR activity with an NH₃ yield of 9.66 μg h^?1 mg^?1_cat and a Faradaic efficiency (FE) of 13.1%, far outperforming the ungrafted MnO₃. Density functional theory calculations revealed that the Fe sites are major activation centers along the alternating pathway.     

基于分形理论的黄河内蒙古段河势演变特征及其与凌汛灾害关联研究

寒区河道凌汛灾害河势“弯道效应”的量化评估十分重要。基于分形理论提出河道横断面-纵剖面-平面多维度河势分形维数计算方法及其物理机制，并探讨黄河内蒙古段不同维度河势演变分形特征及其与凌汛灾害的关联关系。结果表明，黄河内蒙古段不同维度河势均具有多尺度自相似分形特征，且具有多年记忆周期的长程相关性；冰坝（严重性冰塞）发生频次与河道主槽弯曲分形维数呈正相关指数型函数关系，与河相系数、深泓点高程和河段平均底坡分形维数负相关，与水深-面积分形维数正相关，总体表明冰坝灾害更易发生于主槽偏移摆动大、蜿蜒曲折、河湾发育程度高的宽浅型弯曲河道，研究成果可为凌汛期冰塞冰坝灾害易发河段诊断及预测提供重要理论依据。     

Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the major research attention has been drawn to environmentally friendly, renewable and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon based energy and production through clean energy. In this work, we have explored catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6–31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments.     

基于卷积神经网络的5G蜂窝网络无线定位方法

5G蜂窝网络发展迅猛，其覆盖面积将逐渐增大，因此使用5G蜂窝网络进行定位是有研究潜力的研究方向。本文提出一种新的深度学习技术来实现高效、高精度和低占用的定位，以代替传统指纹定位过程中繁重的指纹库生成以及距离计算。该方法建立了一个特殊的卷积神经网络，并根据5G天线信号的接收信号强度指示、相位和到达角等特征量，选择合适的输入数据格式构造样本组建训练集，对该卷积神经网络进行训练。训练得到的卷积神经网络可以替代指纹定位中的庞大指纹库，非常有利于直接在5G移动设备端实现定位。虽然卷积神经网络在训练过程中需要大量时间，但在训练完毕后直接进行分类定位的速度非常快，可以保障定位实现的实时性。本文所实现的卷积神经网络权重与偏置所占内存不到0.5 MB，且能够在实际应用环境中以95%的定位准确率以及0.1 m的平均定位精度实现高精度定位。     

疫情下电磁场理论课程的网络教学

本文主要总结了新冠疫情期间作者的电磁场理论课程在线教学经验。对比分析了录播和直播的优缺点后,选择录播教学方式。基于超星网络教学平台,展示了录播网络教学的具体措施,包括网上答疑和学习效果检查以及在线批改作业等。给出了网络教学可以为线下教学继续使用的方法和手段,为疫情结束后的正常教学提供了新的网络教学补充措施。     

Double emulsion (W/O/W) gel stabilised by polyglycerol polyricinoleate and calcium caseinate as mangiferin carrier: insights on formulation and stability properties

Mangiferin (MGF) is a phenolic compound isolated from mango, but its poor solubility significantly limits its use. In this study, MGF was embedded into the inner aqueous phase of W₁/O/W₂ emulsions. Firstly, the dissolution method of MGF was determined. MGF remained stable in solution with pH 13 at 30 min, and its solubility reached 10 mg mL⁻¹. When the pH of MGF solutions was adjusted from pH 13 to pH 6, MGF did not immediately crystallise, providing sufficient time to construct the MGF-loaded W₁/O/W₂ emulsions. Subsequently, the MGF-loaded W₁/O/W₂ emulsions were constructed using polyglycerol polyricinoleate (PGPR) and calcium caseinate (CAS). The formation and stability of the W₁/O/W₂ emulsions were investigated. The MGF-loaded W₁/O/W₂ emulsions stabilised with 1% PGPR and 1% – 3% CAS exhibited a low viscosity, limited loading capacity, and poor stability. Conversely, the MGF-loaded W₁/O/W₂ emulsions stabilised by 3%PGPR–3%CAS exhibited optimal loading capacity (encapsulation efficiency = 95.31% and loading efficiency = 0.91%) and stability, which was attributed to the fact that high viscosity and gel state retarded the migration of inner aqueous phase. These results indicated that the W₁/O/W₂ emulsions stabilised by PGPR and CAS may be a potential alternative for encapsulating mangiferin.     

Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain

In the present work, the bonding length, electronic structure, stability, and dehydrogenation properties of the Perovskite-type ZrNiH₃ hydride, under different uniaxial/biaxial strains are investigated through ab-initio calculations based on the plane-wave pseudo-potential (PW-PP) approach. The findings reveal that the uniaxial/biaxial compressive and tensile strains are responsible for the structural deformation of the ZrNiH₃ crystal structure, and its lattice deformation becomes more significant with decreasing or increasing the strain magnitude. Due to the strain energy contribution, the uniaxial/biaxial strain not only lowers the stability of ZrNiH₃ but also decreases considerably the dehydrogenation enthalpy and decomposition temperature. Precisely, the formation enthalpy and decomposition temperature are reduced from ?67.73 kJ/mol.H₂ and 521 K for non-strained ZrNiH₃ up to ?33.73 kJ/mol.H₂ and 259.5 K under maximal biaxial compression strain of ε = ?6%, and to ?50.99 kJ/mol.H₂ and 392.23 K for the maximal biaxial tensile strain of ε = +6%. The same phenomenon has been also observed for the uniaxial strain, where the formation enthalpy and decomposition temperature are both decreased to ?39.36 kJ/mol.H₂ and 302.78 K for a maximal uniaxial compressive strain of ε = - 12%, and to ?51.86 kJ/mol.H₂ and 399 K under the maximal uniaxial tensile strain of ε = +12%. Moreover, the densities of states analysis suggests that the strain-induced variation in the dehydrogenation and structural properties of ZrNiH₃ are strongly related to the Fermi level value of total densities of states. These ab-initio calculations demonstrate insightful novel approach into the development of Zr-based intermetallic hydrides for hydrogen storage practical applications.     

Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study

In this work, density functional theory (DFT) calculations were used to investigate the mechanism of carbon corrosion on nitrogen-doped carbon support. Free energy diagrams were generated based on three proposed reaction pathways to evaluate corrosion mechanisms. The most energetically preferred mechanism on nitrogen-doped carbon was determined. The results show that the step of water dissociation to form ^#OH was the rate-determining step for gra-G-1N (graphene doped with graphitic N) and pyrr-G-1N (graphene doped with pyrrolic N). As for graphene doped with pyridinic N, the step of C^#OC^#O formation was critical. It was found that the control of nitrogen concentration was necessary for precisely designing optimized carbon materials. Abundance of nitrogen moieties aggravated the carbon corrosion. When the high potential was applied, specific types of graphitic N and pyridinic N were found to be favorable carbon modifications to improve carbon corrosion resistance. Moreover, the solvent effect was also investigated. The results provide theoretical insights and design guidelines to improve corrosion resistance in carbon support through material modification by inhibiting the adsorption of surface oxides (OH, O, and OOH).     

Stress wave propagation in adhesively bonded functionally graded cylinders: an improved model

This study presents an improved mathematical model to analyse the stress wave propagation in adhesively bonded functionally graded (FG) circular cylinders (butt joint) under an axial impulsive load. The volume fractions of the material constituents in the upper and lower cylinders were functionally tailored through the thickness of each cylinder using a power-law. The effective material properties of both cylinders, which are made of aluminum (Al) and silicon carbide (SiC), at any point were predicted by using the Mori–Tanaka homogenization scheme. In this improved model, the governing equations of the wave propagation include the spatial derivatives of local mechanical properties and were discretized by means of the finite difference method. The influence of these spatial derivatives and the compositional gradient exponent on the displacement and stress distributions of the joint was investigated. The material composition variations of both cylinders affected the displacement and stress fields whereas the compositional gradient exponent had a minor effect. The stress concentrations were alleviated in time, the displacement and stress distributions/variations around/along the upper and lower cylinder-adhesive interfaces were significantly affected by the adhesive layer. The spatial derivatives also affected the temporal histories of the displacement and stress components evaluated at the selected critical points of the upper cylinder, adhesive layer and lower cylinder. The consideration of the spatial local material derivatives provided a more accurate mathematical model of wave propagations through the graded layered structures.     

基于Abaqus的双裂纹不同间距对裂纹扩展速率的研究

扩展有限元法是近年经过大量运用的,在传统有限元的范围中求解不连续问题一种有效计算方法,它是基于单位分解的思想,在计算不连续问题时加入跳跃函数。以ABAQUS为平台,基于扩展有限元方法 (XFEM),以含双穿透型裂纹的有限宽板受横向拉伸载荷为力学模型,建立相应的裂纹尖端应力的有限元模型,研究焊接接头区域不同间距双裂纹相互作用对裂纹扩展速率的影响。结果表明:双裂纹间距的的大小并没有对裂纹的扩展速率产生影响。