Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal–organic frameworks

Computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO₂-NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation.     

具有良好时频性能的电力系统次同步振荡模态在线辨识算法

介绍了一种适用于电力系统次同步振荡在线监测的非平稳信号模态辨识算法,该算法综合了经典IIR窄带滤波器组算法及经验模态分解(empirical mode decomposition,EMD)算法的优点,利用次同步振荡分析获得的预知频率信息,对可能导致模态混叠的相邻模态做数字滤波器(Infinite Impulse Response,IIR)预处理,再经EMD获得无混叠的固有模态分量IMF1.该算法具有理想的窄带选频特性,且能够快速反映次同步振荡及机组扭振发生最初的时域过程,计算量很小,可用于现场在线提取SSO模态特征,有利于更好地实现对次同步振荡的稳定性判别及闭环控制、机组扭振保护等.最后,利用PSCAD产生的仿真数据及某电厂发生次同步振荡的现场数据验证了该算法的有效性.     

湿法回收钒高氨氮废水处理工程实例

湿法提钒回收处理过程中的废水具有高硬度、高含盐、高氨氮等特征,采用预处理+负压亚沸碱析脱氨及微负压氨回收工艺,可使出水水质稳定氨氮达到15 mg/L以下,同时超级吸氨器以及两级氨水吸收罐可制得浓度为18％～25％的氨水作为产品,降低项目整体运行费用.     

In situ Raman spectroscopic study towards the growth and excellent HER catalysis of Ni/Ni(OH)2 heterostructure

The electrochemical water splitting to produce H₂ in high efficiency with earth-abundant-metal catalysts remains a challenge. Here, we describe a simple “cyclic voltammetry + ageing” protocol at room temperature to activate Ni electrode (AC-Ni/NF) for hydrogen evolution reaction (HER), by which Ni/Ni(OH)₂ heterostructure is formed at the surface. In situ Raman spectroscopy reveals the gradual growth of Ni/Ni(OH)₂ heterostructure during the first 30 min of the aging treatment and combined with polarization measurements, it suggests a positive relation between the Ni/Ni(OH)₂ amount and HER performance of the electrode. The obtained AC-Ni/NF catalyst, with plentiful Ni–Ni(OH)₂ interfaces, exhibits remarkable performance towards HER, with the low overpotential of only 30 mV at a H₂-evolving current density of 10 mA/cm² and 153 mV at 100 mA/cm², as well as a small Tafel slope of 46.8 mV/dec in 1 M KOH electrolyte at ambient temperature. The excellent HER performance of the AC-Ni/NF could be maintained for at least 24 h without obvious decay. Ex situ experiments and in situ electrochemical-Raman spectroscopy along with density functional theory (DFT) calculations reveal that Ni/Ni(OH)₂ heterostructure, although partially reduced, can still persist during HER catalysis and it is the Ni–Ni(OH)₂ interface reducing the energy barrier of H1 adsorption thus promoting the HER performance.     

全过程集成管理服务在西安地铁5号线二期工程的应用

近年来,我国不断推动房地产和市政工程建设实施全过程工程咨询管理,即全过程集成管理服务.西咸轨道投资建设公司成立时间短、人员少,却仅用了一年零三个月的时间,完成了西安地铁5号线二期车站设备系统的工程建设任务,这得益于全过程集成管理模式的应用.     

Evolution of Local Structural Ordering and Chemical Distribution upon Delithiation of a Rock Salt–Structured Li1.3Ta0.3Mn0.4O2 Cathode

Lithium‐rich disordered rock‐salt oxides have attracted great interest owing to their promising performance as Li‐ion battery cathodes. While experimental and theoretical efforts are critical in advancing this class of materials, a fundamental understanding of key property changes upon Li extraction is largely missing. In the present study, single‐crystal synthesis of a new disordered rock‐salt cathode material, Li_1.3Ta_0.3Mn_0.4O₂ (LTMO), and its use as a model compound to investigate Li concentration–driven evolution of local cationic ordering, charge compensation, and chemical distribution are reported. Through the combined use of 2D and 3D X‐ray nanotomography, it is shown that Li removal accompanied by oxygen oxidation is correlated with the development of morphological defects such as particle cracking. Chemical heterogeneity, quantified by subparticle level distribution of Mn valence state, is minimal during Mn redox, which drastically increases upon the formation of cracks during oxygen redox. Density functional theory and bond valence sum mismatch calculations reveal the presence of local short‐range ordering in the pristine oxide, which gradually disappears along with the extraction of Li. The study suggests that with cycling the transformation into true cation–disordered state can be expected, which likely impacts the voltage profile and obtainable energy density of the oxide cathodes.     

Hierarchical Attention for Part-Aware Face Detection

International Journal of Computer Vision - Expressive representations for characterizing face appearances are essential for accurate face detection. Due to different poses, scales, illumination,...     

基于DoG检测图像特征点的快速二进制描述子

针对SIFT描述子实时性差和传统二进制描述子对尺度、旋转和视角变化鲁棒性差的问题,本文通过优化采样模式和添加灰度差分不变量比较测试进行改进,提出了一种鲁棒性更高的二进制描述子。首先,设计了一种尺度关联、编号标记的采样模式;然后,旋转采样模式中各采样点到特定位置,确保描述子尺度、旋转不变性;接着,分析了采样点点对模式对描述子的影响,选择使用机器学习训练后的128对采样点对;最后,选择灰度值比较测试及梯度绝对值和比较测试构建二进制描述子。实验中采用DoG检测图像关键点,结果表明:本文提出的描述子在描述子构建和描述子匹配上比SIFT描述子分别快84%和67%;在有视角变化的图像匹配上,准确率比传统的二进制描述子高3%~5%,召回率平均要高30%以上。本文提出的特征点描述方法适用于时间要求高的图像匹配领域。     

梁子湖水环境主要污染因子研究

研究了梁子湖水环境主要污染因子。分别采用综合污染指数法和卡尔森综合营养指数法对梁子湖入湖口、中心梁子岛、东梁子湖湖心、出湖口等监测点的水质状况和营养状态进行评价。结果表明,梁子湖的出湖口水质状况最好,入湖口最差;全湖处于中营养状态;总磷、总氮、COD_(Cr)、COD_(Mn)、BOD_5为梁子湖主要污染因子;梁子湖主要污染物的来源主要包括外源污染物的流入、区域内面源污染等。