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.     

人工智能在智慧海洋建设中的应用

围绕人工智能与智慧海洋建设这条主线，论述人工智能、智慧海洋的概念，列举当前较为成熟的人工智能与海洋科技在海洋观测方面融合的切入点，初步展现一种海洋技术与装备智能化的发展路径，提出加快人工智能技术向智慧海洋建设赋能的几点建议。     

Context-free grammars to detect straight segments and a novel polygonal approximation method

A new method for the polygonal approximation is presented. The method is based on the search for break points through a context-free grammar, that accepts digital straight segments with loss of information, as well as the decrease in the error committed employing the comparison of a tolerable error. We present an application of our method to different sets of objects widely used, as well as a comparison of our results with the best results reported in the literature, proving that our method achieves better values of error criteria. Besides, a new way to find polygonal approximations, with context-free grammars to recognize digital straight segments without loss of pixels, it is also addressed.     

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.     

Local toolpath smoothing for five-axis machine tools

When five axis CNC machine tools follow series linear toolpath segments, the drives experience velocity, acceleration and jerk discontinuities at the block transition points. The discontinuities result in fluctuations on machine tool motions which lead to poor surface quality. This paper proposes to insert quintic and septic micro-splines for the tool tip and tool-orientation, respectively, at the adjacent linear toolpath segments. Optimal control points are calculated for position and orientation splines to achieve C³ continuity at the junctions while respecting user-defined tolerance limits. The geometrically smoothed corners are traveled at a smoothly varying feed with cubic acceleration trajectory profile. The proposed method is experimentally demonstrated to show improvements in motion smoothness and tracking accuracy in five-axis machining of free-form surfaces found in dies, molds and aerospace parts.     

Resistance reduction effect of potassium bismuth titanate doping in yttrium–manganese co-doped medium Curie temperature barium titanate lead free ceramics through improved synthesis process

Through improved synthesis process, resistance reduction effect of (K_0.5Bi_0.5)TiO₃ (KBT) doping in Y–Mn co-doped BaTiO₃ (BT) lead free ceramics was investigated. By different doping methods (doping K₂O, Bi₂O₃ and TiO₂ or synthesized KBT), medium Curie temperature (around 130 °C) lead free BT ceramics were obtained with ultra-low resistivity (13.84 Ωcm) with a temperature maintaining process at 700 °C. In this contribution, effect of sintering process and doping methods is discussed in detail.     

A stiffness parameter and truncation error criterion for adaptive path following in structural mechanics

We explore a truncation error criterion to steer adaptive step length refinement and coarsening in incremental-iterative path following procedures, applied to problems in large-deformation structural mechanics. Elaborating on ideas proposed by Bergan and collaborators in the 1970s, we first describe an easily computable scalar stiffness parameter whose sign and rate of change provide reliable information on the local behavior and complexity of the equilibrium path. We then derive a simple scaling law that adaptively adjusts the length of the next step based on the rate of change of the stiffness parameter at previous points on the path. We show that this scaling is equivalent to keeping a local truncation error constant in each step. We demonstrate with numerical examples that our adaptive method follows a path with a significantly reduced number of points compared to an analysis with uniform step length of the same fidelity level. A comparison with Abaqus illustrates that the truncation error criterion effectively concentrates points around the smallest-scale features of the path, which is generally not possible with automatic incrementation solely based on local convergence properties.     

基于关键路径延时检测的自适应电压缩减技术

为了减小传统的最差情况设计方法引入的电压裕量,提出了一种变化可知的自适应电压缩减(AVS)技术,通过调整电源电压来降低电路功耗.自适应电压缩减技术基于检测关键路径的延时变化,基于此设计了一款预错误原位延时检测电路,可以检测关键路径延时并输出预错误信号,进而控制单元可根据反馈回的预错误信号的个数调整系统电压.本芯片采用SMIC180 nm工艺设计验证,仿真分析表明,采用自适应电压缩减技术后,4个目标验证电路分别节省功耗12.4％,11.3％,10.4％和11.6％.