双对苯醌的抗氧化活性分析及其固体发酵条件优化

为探索生物活性未知的双对苯醌（2,7-dihydroxy-3,6,9-trimethyl-9H-xanthene-1,4,5,8-tetraone，DTXT）的抗氧化活性，并提高其发酵产量，考察DTXT的还原力以及对超氧阴离子自由基、羟自由基、1,1-二苯基-2-三硝基苯肼（1,1-diphenyl-2-picrylhydrazyl，DPPH）自由基的清除效果，在单因素试验基础上，采用响应面法优化了DTXT产生菌瓶生顶孢霉（Acremonium cavaraeanum）CA022菌株的固体发酵培养基。结果表明：在200 μg/mL质量浓度下，DTXT的还原力与芦丁差异不显著，高于VE和2,6-二叔丁基-4甲基苯酚，对超氧阴离子自由基清除率达到67.00%，对羟自由基清除率达到78.83%，对DPPH自由基清除率达到76.53%。通过响应面试验，得到最佳培养基配方为葡萄糖0.773%、硝酸钠0.185%、H3BO3 0.032%、VB1 100 μg/100 g，在此条件下实际获得的DTXT产量为4 150.8 mg/kg，是优化前产量的（2 864.83 mg/kg）1.45 倍。     

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.     

Effects of an inhomogeneous electron density distribution on the hydrogen distribution in TiZrTaNbAl multi-principal element alloys

A body-centered cubic equiatomic TiZrTaNbAl multi-principal element alloy (MPEA) with elemental fluctuations was investigated to further understand the relationship between the microstructure and hydrogen distribution. In this study, a composition dependence of the hydrogen distribution was observed in the TiZrTaNbAl MPEA. An inhomogeneous electron density distribution of the MPEA was revealed by advanced differential phase-contrast scanning electron microscopy (DPC-STEM) for the first time. The results showed that the electron density has a significant effect on the hydrogen distribution in TiZrTaNbAl MPEAs. This work provides new insight into the design of materials with high hydrogen storage capacity and high hydrogen embrittlement resistance.     

Investigation of stress fields for non-standard sized glass plates loaded by ring-on-ring

A ring-on-ring (ROR) test is a prevailing test method for evaluating the equi-biaxial strength of glass materials. However, current ROR test standards limit the strength and size of glass to prevent a nonlinear behavior. In this study, the feasibility of ROR testing for non-standard, high-strength glass, such as tempered or ion-exchanged rectangular glass is investigated. To this end, ROR simulation based on theory and experiment is conducted for thirty non-standard glasses with widths of 100–300 mm and aspect ratios of 1.0–2.0. As a result, the maximum measurable stress was about 215.6 MPa for 100 × 200 mm glass and 481.3 MPa for 300 × 600 mm glass with a 3% deviation, which is well above the strength of regular tempered glass. The main purpose of this work is to understand the range of aspect ratio of horizontal and vertical widths of a glass plate that can be evaluated by the standard ROR test.     

基于滚动摩擦作用下玉米颗粒在模拟筒仓卸料中的力链分析（网络首发、推荐阅读）

针对颗粒滚动摩擦作用对筒仓中玉米颗粒的力链空间分布进行研究，通过EDEM离散元软件建立筒仓模型与仿真玉米颗粒模型进行卸粮仿真模拟，并与筒仓卸料实验作流态对比，验证模型与仿真结果的准确性。通过对模拟仓进行切片观察和数据处理，对比分析了不同摩擦情况下力链的细观参数随时间演化规律。模拟结果表明：颗粒间摩擦系数越大，卸粮完成的最终时间越长；颗粒间滚动摩擦系数越小，颗粒由整体流转变为管状流的时间越早。对于有漏斗的筒仓来说，减小颗粒间摩擦会改变整体流和管状流之间的极限，从而增加产生管状流的面积。标准滚动摩擦系数下玉米颗粒在卸料过程中会出现起拱-塌陷效应；减小滚动摩擦，玉米颗粒卸料较稳定，未出现起拱的应力突增、以及拱塌陷的应力衰减；增大颗粒间滚动摩擦不但会增加拱效应，且出现成拱高度距离漏斗口更高。     

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。     

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.     

凌庄子水厂保水堰流量系数试验

凌庄子水厂蓄水池进水口处有一保水堰,为非标准薄壁堰,不能使用已有堰流公式对其过流量进行准确计算。为了得出较为精确的过流流量,按照重力相似准则制作几何比尺为1∶5的模型进行试验研究。在已有自由出流公式的基础上,对自由出流流量系数进行修正并对淹没情况下流量变化过程进行研究。对该非标准堰自由出流流量系数的实测值与经验值进行分析比较,发现堰板槽降低了实际自由出流过流能力。淹没出流的流量系数主要与下游尾水位有关,试验中形成的淹没式堰流受实际堰型尺寸影响,下游尾水位和堰上水位近似相等,不完全适用已有淹没出流流量公式,通过试验给出了修正淹没系数随h/p的变化关系。结果表明利用堰前、堰后水位初步计算过流流量是可行的,可为该工程提供参考,也可为实际工程中非标准矩形堰的流量计算提供思路。