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VMD和BSA-KELM的高陡边坡位移预测模型研究

边坡位移的时间序列曲线存在复杂的非线性特性,传统的预测模型精度不足以满足预测要求。为此提出了基于变分模态分解的鸟群优化-核极限学习机的预测模型,并用于河北省某水泥厂的边坡位移预测。该方法首先采用VMD把边坡位移序列分解为一系列的有限带宽的子序列,再对各子序列分别采用相空间重构并用核极限学习机预测,采用鸟群算法优化相空间重构的嵌入维度和KELM中惩罚系数和核参数三个数值,以取得最优预测模型。最后将各个子序列预测值叠加,得到边坡位移的最终预测值。结果表明：和KELM、BSA-KELM、EEMD-BSA-KELM模型相比,基于VMD的BSA-KELM预测精度更高,为边坡位移的预测提供一种有效的方法。     

Efficient Flexible M-Tree Bulk Loading Using FastMap and Space-Filling Curves

Many database applications currently deal with objects in a metric space. Examples of such objects include unstructured multimedia objects and points of interest (POIs) in a road network. The M-tree is a dynamic index structure that facilitates an efficient search for objects in a metric space. Studies have been conducted on the bulk loading of large datasets in an M-tree. However, because previous algorithms involve excessive distance computations and disk accesses, they perform poorly in terms of their index construction and search capability. This study proposes two efficient M-tree bulk loading algorithms. Our algorithms minimize the number of distance computations and disk accesses using FastMap and a space-filling curve, thereby significantly improving the index construction and search performance. Our second algorithm is an extension of the first, and it incorporates a partitioning clustering technique and flexible node architecture to further improve the search performance. Through the use of various synthetic and real-world datasets, the experimental results demonstrated that our algorithms improved the index construction performance by up to three orders of magnitude and the search performance by up to 20.3 times over the previous algorithm.     

Estimation of gradient size of interfacial strain and its optimization for effective magnetoelectric coupling in (CoFe2O4) – (0.93Na0.5Bi0.5TiO3 – 0.07BaTiO3), 2-2 nano-composites

Strain-mediated coupling between the magnetic and electrically ordered phases plays a significant role in magnetoelectric (ME) nano-composites. This study explores a method to analyse and quantify interfacial strain using a grazing angle scan (α) in a ME composite optimised for a specific microstructure. The details of strain around the interface CoFe₂O₄ (CFO) – 0.93Na_0.5Bi_0.5TiO₃ – 0.07BaTiO₃ (NBT-BT) was determined by performing ‘α’ scan, in order to gather information at various depths of the NBT-BT layer around maximum intensity (110) reflection. The strain around the interface was observed to dominate over a spatial region of ～20–30 nm away from the interface. The Piezoresponse force microscopy (PFM) studies performed near the interface reveal that the strain constrain experienced by the ferroelectric layer operates such that polarisation rotation and domain wall motion are constrained compared to the strain relaxed region of the film. For effective strain transfer, heterostructures grown with optimised thicknesses (～20–30 nm) exhibited a superior inverse piezomagnetic effect.     

The Chemistry of DPPH· Free Radical and Congeners

Since the discovery in 1922 of 2,2-diphenyl-1-(2,4,6-trinitrophenyl) hydrazyl stable free radical (DPPH^·), the chemistry of such open-shell compounds has developed continuously, allowing for both theoretical and practical advances in the free radical chemistry area. This review presents the important, general and modern aspects of the chemistry of hydrazyl free radicals and the science behind it.     

Sulfur doped biocarbon obtained from Sargassum spp. for the oxygen reduction reaction

Sulfured doped carbon electrocatalysts is synthesized from the waste biomass Sargassum spp. Two doping procedures are examined to determine which is better for Oxygen Reduction Reaction (ORR); one by doping biocarbon obtained from the pyrolysis of the biomass and the second through a process of in situ doping in autoclave. The electrocatalyst are obtained from pyrolysis of the sample at 700 °C, which is finally characterized as a metal free electrocatalyst for the ORR. The electrocatalyst are characterized by BET surface area analysis, Raman spectroscopy, X-ray Photoelectron Spectroscopy (XPS) and the electrochemical characterization is determined in 0.1 M KOH. The sample SSKPT-1 exhibits a promising electrocatalytic activity with an onset potential of 0.896 V vs RHE and a current density of 5 mA cm^?2 (at 0.2 V vs. RHE) which could be partly attributed to its high BET surface area of 2755 m² g^?1.     

轻量级电驱水下机械臂设计与运动学分析

设计了一款四功能水下机械臂，并对驱动关节进行了模块化设计和密封测试。为了保证水下机械臂的可靠性，在水下机械臂水下测试前，进行了强度校核和模态分析。为了验证水下机械臂的性能，通过 Ｄ- Ｈ法建立了其运动学模型，在此基础上分别进行了正、逆运动学分析。此外还采用蒙特卡洛法，在正运动学分析的基础上研究了工作空间特点。研究结果将为进一步的运动控制提供有益的帮助。     

Optimal design of nonlinear model predictive controller based on new modified multitracker optimization algorithm

The controller design for the robotic manipulator faces different challenges such as the system's nonlinearities and the uncertainties of the parameters. Furthermore, the tracking of different linear and nonlinear trajectories represents a vital role by the manipulator. This paper suggests an optimal design for the nonlinear model predictive control (NLMPC) based on a new improved intelligent technique and it is named modified multitracker optimization algorithm (MMTOA). The proposed modification of the MTOA is carried out based on opposition-based learning (OBL) and quasi OBL approaches. This modification improves the exploration behavior of the MTOA to prevent it from becoming trapped in a local optimum. The proposed method is applied on the robotic manipulator to track different linear and nonlinear trajectories. The NLMPC parameters are tuned by the MMTOA rather than the trial and error method of the designer. The proposed NLMPC based on MMTOA is compared with the original MTOA, genetic algorithm, and cuckoo search algorithm in literature. The superiority and effectiveness of the proposed controller are confirmed to track different linear and nonlinear trajectories. Furthermore, the robustness of the proposed method is emphasized against the uncertainties of the parameters.     

基于三维胞元空间的MA双向并行路由算法

针对传统移动代理(MA)在监测无线传感器网络(WSNs)的感兴趣信息时产生的延迟较大和能耗较多问题,提出了基于三维胞元空间的MA双向并行(3D-BPMA)路由算法.3D-BPMA将MA与传统的客户/服务器(c/S)模式相结合,在胞元内利用C/S模式搜集信息,在单层胞元系统和路由器与路由器之间采用MA双向并行的策略进行传输.仿真结果表明:3D-BPMA与LCF,DSG-MIP算法相比减少了平均响应时间和网络平均能耗,提高了MA发送率.     

中医学视角下城市物质空间的生命要素探析

通过借鉴中医学整体观和生命观的相关理论,从认识城市有机体的生命属性入手,发现并提炼能够产生和传递城市运营所需各种能量的生命要素:廊道和功能体。阐释了其多层级、多性质和多形态的特点,提出了功能体有动力、廊道成系统、敏感点有活力的疏通策略,旨在促进城市各种能量的有机循环,从而维护城市的健康与安全,提高城市生活的效率与质量。