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SSRN 2023年

作者： Zhu, Lei Song, Wei Liu, Chengyong Gu, Wenzhe Zhao, Mengye Zhao, Yunpu China Coal Energy Research Institute Co. Ltd No.66 Yanta North Road Xi’an710054 China China Coal Xi'An Design Engineering Co. Ltd No.66 Yanta North Road Xi’an710000 China Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes School of Materials Science and Technology China University of Geosciences Beijing100083 China

The composite of 4%PdO@CuFe2O4/coal-bearing strata kaolinite (4%PdO@CFO/CK) was successfully prepared by simple hydrothermal method, and was applied to the degradation of tetracycline hydrochloride (TCH) in wastewater by activating peroxonosulfate (PMS) under visible light. The synthesized catalysts were characterized by XRD, FTIR, SEM, EDS, XPS and BET. The effects of catalyst dosage, PMS dosage, pH of initial solution and other key parameters on TCH removal were studied. The results show that under the conditions of pH 4.0, catalyst dosage 20 mg and PMS dosage 1.5 mL, the removal rate of TCH by 4%PdO@CFO/CK+PMS+Vis system is as high as 91.96% within 20 min. In addition, the stability and reusability of 4%PdO@CFO/CK composite were confirmed, and the TCH removal rate remained above 85% after three cycles. Finally, free radical capture experiments and electron para-magnetic resonance (EPR) showed that the reactive oxygen species (ROS) involved in the degradation were 1O2, •O2−, h+, •OH and SO4•−, and the mechanism of TCH removal by 4%PdO@CFO/CK+PMS+Vis system was proposed. In conclusion, this work provides a promising and potential solution for removing TCH from wastewater by 4%PdO@CFO/CK+PMS+Vis system. © 2023, The Authors. All rights reserved.

关键词： Copper compounds

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Empirical formulae of predicting ultimate strength for stiffened panels considering included angle under longitudinal compression

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Thin-Walled Structures 2025年 215卷

作者： Song, Zhao Jun Yang, Xin Xu, Ren Jie Liu, Qing Chao Duan, Hao Li, Xiao Bin Hubei Defense Science and Technology Key Laboratory of Ship Explosion Damage and Protection Wuhan China Ministry of Education Wuhan China School of Naval Architecture Ocean and Energy Power Engineering Wuhan University of Technology Wuhan China Marine Design and Research Institute of China Shanghai China

Ultimate strength of stiffened panels in ship structures is a fundamental component to resist the vertical hull girder bending moment combined by still water and wave loads. Stiffened panels in deck and bow/stern structures have oblique angle between attached plate and stiffener due to the beam camber and oblique/curved hull plate. Several predominate parameters were investigated in the ultimate strength prediction of stiffened panels by finite element method, such as stiffener type including flange direction in angle bar and included angle. Periodic and symmetric boundary conditions were applied on the 1/2 + 1 + 1/2 bays/spans stiffened panels to simulate adjacent structural constraints effects. It is found that current existing empirical formulae derived from stiffened panels with right angle under longitudinal compression may lead to large errors of ultimate strength under oblique angle conditions, especially for small included angle between attached plate and stiffener. Based on the existing expressions of assessing ultimate strength, the improved empirical formulae with additional reduction expression are proposed for stiffened panels with oblique angle, which could consider the comprehensive influences of included angle, column slenderness and plate slenderness for different stiffener types. © 2025 Elsevier Ltd

关键词： Structural panels

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designing of covalent organic framework/2D g-C 3 N 4 heterostructure using a simple method for enhanced photocatalytic hydrogen production

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Journal of Colloid and Interface science 2024年 653卷 1650-1661页

作者： Ahmed E. Hassan Ahmed M. Elewa Mai S.A. Hussien Ahmed F.M. EL-Mahdy Islam M.A. Mekhemer Ibrahim S. Yahia Tarek A. Mohamed Ho-Hsiu Chou Zhenhai Wen CAS Key Laboratory of Design and Assembly of Functional Nanostructures and Fujian Provincial Key Laboratory of Nanomaterials Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou Fujian 350002 China University of Chinese Academy of Sciences Beijing 100049 China Department of Chemistry Faculty of Science Al-Azhar University Nasr City 11884 Cairo Egypt Department of Chemical Engineering National Tsing Hua University Hsinchu 300044 Taiwan Nuclear Chemistry Department Hot Laboratories Center Atomic Energy Authority Cairo 13759 Egypt Nanoscience Laboratory for Environmental and Biomedical Applications (NLEBA) Semiconductor Lab Department of Physics Faculty of Education Ain Shams University Roxy Cairo 11757 Egypt Department of Chemistry Faculty of Education Ain Shams University Roxy Cairo 11757 Egypt Department of Materials and Optoelectronic Science National Sun Yat-Sen University Kaohsiung 80424 Taiwan Laboratory of Nano-Smart Materials for Science and Technology (LNSMST) Department of Physics Faculty of Science King Khalid University P.O. Box 9004 Abha Saudi Arabia Research Center for Advanced Materials Science (RCAMS) King Khalid University Abha 61413 P.O. Box 9004 Saudi Arabia Center of Medical and Bio-Allied Health Sciences Research (CMBHSR) Ajman University Ajman P.O. Box 346 United Arab Emirates

designing heterostructure photocatalysts is a promising approach for developing highly efficient photocatalysts for hydrogen energy production. In this work, we synthesized a series of a covalent organic framework (COF)/g-C 3 N 4 (CN) heterojunction photocatalysts, denoted as x % COF/CN (in which x indicates the weight % of COF and x = 5, 10, 20, 30, 40, 50, 90, 95, 100), for hydrogen production . The COF, which is a key component of the photocatalyst, was prepared by assembling benzothiadiazole (BT) and pyrene (Py) derivatives as building blocks. Integrating COF rods into the two-dimensional (2D) layered g-C 3 N 4 structure significantly improved photocatalytic H 2 production. The hybrid system (30 % COF/CN) displayed an outstanding hydrogen evolution rate (HER) of 27540 ± 805 μmol g −1 h −1 , outperforming most known COFs and g-C 3 N 4 -based photocatalysts, besides exhibiting stable photocatalytic performance. Moreover, the apparent quantum yield (AQY) was 15.5 ± 0.8 % at 420 nm. Experimental techniques and density functional theory (DFT) calculations demonstrated that the 30 % COF/CN heterostructure has broad visible-light absorption, adequate band energy levels, and the best chemical reactivity descriptors compared to the individual components, resulting in effective carrier separation and excellent performance. Our findings offer a valuable strategy for developing highly efficient and stable heterojunction photocatalysts for visible-light‐driven H 2 evolution.

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Comprehensive duck DNA fingerprinting based on machine learning for breed identification

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Poultry science 2025年第8期104卷 105359页

作者： Yan, DengKe Zhu, Feng Wang, HaoLin Yin, ZhongTao Hou, ZhuoCheng National Engineering Laboratory for Animal Breeding Key Laboratory of Animal Genetics Breeding and Reproduction of the Ministry of Agriculture College of Animal Science and Technology China Agricultural University Beijing 100193 China Frontiers Science Center for Molecular Design Breeding (MOE) China Agricultural University Beijing 100193 China

Duck is one of the most widely distributed waterfowl in the world, with more than 6 billion of them farmed annually in the world, and has great economic and ecological value. Amidst mounting global prioritization of duck genetic resource exploration and prevalent inter-varietal hybridization events, the traditional breed identification methods are difficult to address actual requirements, restricting the utilization, development and protection of duck germplasm resources. This study aims to develop an accurate, efficient, and scalable duck DNA fingerprinting system based on genomic technologies and machine learning methods to address the urgent need for breed identification tools in high-quality agricultural production and ecological protection. Our study aims to construct a global duck DNA fingerprint map based on genomic data and machine learning algorithm, develop an accurate, efficient and scalable duck DNA fingerprinting identification tool, and solve the urgent need for breed identification tools for high-quality agricultural production and ecological protection. In this study, we obtained the whole genome resequencing data of 196 duck individuals from 16 breeds and constructed a high-density duck population variation dataset containing 2,360,039 SNPs. Four characteristic molecular marker selection methods (Delta, Average Euclidean Distance (AED), Polymorphism Information Content (PIC), and Fixation Index (FST)) and four machine learning classification algorithms (Random Forest (RF), Support Vector Machine (SVM), Linear Discriminant Analysis (LDA), and Naive Bayes (NB)) were tested. The results showed that AED indicator had the best performance in selecting SNP markers in ducks, and the classification accuracy was the highest (98.38 %) when 2000 SNP sites were selected. SVM algorithm showed the best classification performance in ducks, with the classification accuracy of 98.71 % and the running time was within 70 seconds. We constructed the duck DNA

关键词： Breed assignment DNA fingerprinting Machine learning SNP selection

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Novel dual inhibitors against FP-2 and PfDHFR as potential antimalarial agents: design, synthesis and biological evaluation

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Chinese Chemical Letters 2019年第1期30卷 250-254页

作者： Wenhua Chen Xue Yao Zhenghui Huang Fei Mao Longfei Guan Yun Tang Hualiang Jiang Jian Li Jin Huang Lubin Jiang Jin Zhu Shanghai Key Laboratory of New Drug Design School of Pharmacy East China University of Science and Technology Key Laboratory of Molecular Virology & Immunology Unit of Human Parasite Molecular and Cell Biology Institute Pasteur of Shanghai University of Chinese Academy of Science

Resistance to malaria parasites has quickly developed to almost all used antimalarial drugs. Cysteine protease falcipain-2(FP-2) and Plasmodium falciparum dihydrofolate reductase(PfDHFR) have crucial roles, which are absolutely necessary, in the parasite life cycle. In this study, based on the uniform pharmacophores of reported PfDHFR inhibitors and the first-generation dual inhibitors against FP-2 and PfDHFR, we identified a novel series of dual inhibitors through fragments assembly. Lead optimization led to the identification of 14, which showed potent inhibition against FP-2 and PfDHFR enzyme(IC_(50)= 6.8 + 1.8 mmol/L and IC_(50)= 8.8 + 0.3 mmol/L) and P. falciparum 3D7 strain(IC50= 2.9mmol/L).Additionally, 14 exhibited more potent inhibition to the proliferation of chloroquine-resistant *** Dd2 strain(IC_(50)= 1.1 mmol/L) than pyrimethamine(IC_(50)>10 mmol/L), and 14 displayed micromolar inhibitory activities against two clinical isolated strains Fab9(IC_(50)= 2.6 mmol/L) and GB4(IC_(50)= 1.0 mmol/L). Collectively, these data demonstrated that 14 might be a good lead compound for the treatment of malaria.

关键词： Antimalarial drug Plasmodium falciparum FP-2 PfDHFR Dual inhibitor

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Effects of Zr addition on microstructure and toughness of simulated CGHAZ in high-strength low-alloy steels

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Journal of Iron and Steel Research International 2019年第10期26卷 1117-1125页

作者： Jin-wei Lei Kai-ming Wu Yu Li Ting-ping Hou Xing Xie RDKMisra The State Key Laboratory of Refractories and Metallurgy Hubei Province Key Laboratory of Systems Science on Metallurgical ProcessingInternational Research Institute for Steel TechnologyWuhan University of Science and TechnologyWuhan 430081HubeiChina Wuhan Second Ship Design and Research Institute Wuhan 430064HubeiChina Department of Metallurgical and Materials Engineering University of Texas at El PasoEl PasoTX 79968USA

The effect of Zr addition(0.005,0.013,and 0.054 wt.%)on the microstructure and toughness of simulated coarse-grained heat-affected zone in high-strength low-alloy steels was revealed using a Gleeble 2000 thermal *** was observed that elongated MnS inclusions were formed in the lowest Zr-containing steel,while only pure equiaxed ZrO2 existed in the 0.054Zr steel(Zr content of 0.054 wt.%).Complex oxide-sulfide inclusions(ZrO2+MnS)with size of(1.40±0.25)μtm were formed in 0.013Zr steel(Zr content of 0.013 wt.%).The complex inclusions refined the prior austenite grain,and the nucleation of acicular ferrite was promoted compared to those of 0.005Zr steel(Zr content of 0.005 wt.%)and 0.054Zr ***,the 0.013Zr steel possessed superior low-temperature impact toughness in relation to 0.005Zr and 0.054Zr ***,moderate Zr addition can be considered as an effective method to refine the structure and improve the mechanical properties of the coarse-grained heat-affected zone.

关键词： High-strength low-alloy steel Welding Heat-affected zone Heat input Zirconium addition

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Efficient U(Vi) Capture Co-Driven by Multiple Synergistic Mechanisms in an Advanced Asymmetrical Photoelectrocatalytic System

SSRN

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SSRN 2023年

作者： Liao, Yun Lei, Ruilin Chen, Guoxing Shen, Chengjin Mei, Zihang Zhao, Jihao Que, Yiting Wang, Meng Wang, Hongqing School of Chemistry and Chemical Engineering University of South China HengyangHunan421001 China Daya Bay Nuclear Power Operations and Management Co. Ltd Guangdong Shenzhen518124 China School of Nuclear Science and Technology University of South China Hunan Hengyang421001 China Hunan key laboratory for the design and application of actinide complexes University of South China Hunan Hengyang421001 China

Electro/photo/photoelectro-catalytic technologies have shown huge potential for U(VI) capture. However, current researches mainly focus on designing various electrode materials, but rarely on the significance of structure match and cooperative working mechanism of anode and cathode for U(VI) removal. Here, a modified photoelectrochemical method co-driven by multiple synergistic mechanisms, i.e., MMCD method, was originally proposed. Through purposeful design of an advanced asymmetrical photoelectrocatalytic system, consisting of 1D/2D TiO2/graphene (GTR) photoanode and xanthan gum-polyacrylic acid bound graphene (RGX) cathode, the MMCD system exhibited enhanced photoelectrocatalytic activity, fast electron transfer ability, and abundant binding active groups, which drove U(VI) ions to fast electro-migrate towards the surface of RGX cathode, then form micro electric-field attraction and coordination with electronegative O-containing groups, and finally be catalytically reduced into electroneutral sediments with the aid of photoelectrons from GTR anode. Ultimately, the MMCD system displayed a high removal rate of 90.5 % at 1.0 V, 1.7 times and 4.5 times that of the electrochemical and photocatalytic methods. Its kinetic rate was also 71 % and 296 % faster than that of the latter two methods. Meanwhile, this system also exhibited an improved reduction efficiency of U(VI) to U(IV), high selectivity as well as good reusability. © 2023, The Authors. All rights reserved.

关键词： Graphene

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Leveraging large-scale computational database and deep learning for accurate prediction of material properties

arXiv

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arXiv 2021年

作者： Chen, Pin Chen, Jianwen Yan, Hui Mo, Qing Xu, Zexin Liu, Jinyu Zhang, Wenqing Yang, Yuedong Lu, Yutong National Supercomputer Center in Guangzhou School of Computer Science and Engineering Sun Yat-sen University 132 East Circle at University City Guangzhou510006 China Department of Physics Shenzhen Institute for Quantum Science & Engineering Southern University of Science and Technology Guangdong Shenzhen518055 China Guangdong Provincial Key Laboratory of Computational Science and Material Design Shenzhen Key Laboratory of Advanced Quantum Functional Materials and Devices Southern University of Science and Technology Guangdong Shenzhen518055 China

Accurately predicting the physical and chemical properties of materials remains one of the most challenging tasks in material design, and one effective strategy is to construct a reliable data set and use it for training a machine learning model. In this study, we constructed a large-scale material genome database (Matgen) containing 76,463 materials collected from experimentally-observed database, and computed their bandgap properties through the Density functional theory (DFT) method with Perdew-Burke-Ernzehof (PBE) functional. We verified the computation method by comparing part of our results with those from the open Material Project (MP) and Open Quantum Materials Database (OQMD), all with PBE computations, and found that Matgen achieved the same computation accuracy based on both measured and computed bandgap properties. Based on the computed properties of our comprehensive dataset, we have developed a new graph-based deep learning model, namely CrystalNet, through our recently developed Communicative Message Passing Neural Network (CMPNN) framework. The model was shown to outperform other state-of-the-art prediction models. A further fine-tuning on 1716 experimental bandgap values (CrystalNet-TL) achieved a superior performance with mean absolute error (MAE) of 0.77 eV on independent test, which has outperformed the pure PBE (1.14∼1.45 eV). Moreover, the model was proven applicable to hypothetical materials with MAE of 0.77 eV as referred by computations from HSE, a highly accurate quantum mechanics (QM) method, consist better than PBE (MAE=1.13eV). We also made material structures, computed properties by PBE, and the CrystalNet models publically available at https://***. © 2021, CC BY.

关键词： Density functional theory

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Refining microstructure and improving mechanical-corrosion properties of high Zn containing single β-phase Mg-Li alloy via friction stir processing

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Materials Letters 2025年 397卷

作者： Geng, Yingxin Zhou, Mengran Zhu, Yixing Xin, Tongzheng Tang, Song Zeng, Zhuoran Chen, Gaoqiang Wu, Ruizhi Shi, Qingyu State Key Laboratory of Clean and Efficient Turbomachinery Power Equipment Department of Mechanical Engineering Tsinghua University Beijing100084 China Key Laboratory for Advanced Materials Processing Technology Ministry of Education Beijing100084 China School of Materials Science and Engineering Dalian University of Technology Dalian116024 China Herbert Gleiter Institute of Nanoscience School of Materials Science and Engineering Nanjing University of Science and Technology Jiangsu210094 China State Key Laboratory of Advanced Design and Manufacturing Technology for Vehicle Hunan University Changsha410082 China College of Materials Science and Engineering Hunan University Changsha410082 China Harbin Engineering University Harbin150001 China

In this study, a β-phase Mg-14Li-22Zn alloy with high Zn content was fabricated via friction stir processing, demonstrating great potential for high-performance lightweight applications. The influence of tool rotation speed on microstructure evolution, mechanical properties, and corrosion behavior was investigated. Notably, significant improvements in compressive strength, work-hardening rate, and corrosion resistance were achieved, particularly at a tool rotation speed of 400 rpm, due to the uniform dispersion of MgZn2 and MgLi2Zn phases within the fine-grained microstructure. © 2025

关键词： Compressive strength

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Spin-group symmetry in magnetic materials with negligible spin-orbit coupling

arXiv

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arXiv 2021年

作者： Liu, Pengfei Li, Jiayu Han, Jingzhi Wan, Xiangang Liu, Qihang Shenzhen Institute for Quantum Science and Engineering Department of Physics Southern University of Science and Technology Shenzhen518055 China School of Physics Peking University Beijing100871 China National Laboratory of Solid State Microstructures School of Physics Nanjing University Nanjing210093 China Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing210093 China Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen518055 China Shenzhen Key Laboratory of Advanced Quantum Functional Materials and Devices Southern University of Science and Technology Shenzhen518055 China

Symmetry formulated by group theory plays an essential role with respect to the laws of nature, from fundamental particles to condensed matter systems. Here, by combining symmetry analysis and model calculations, we elucidate that the crystallographic symmetries of a vast number of magnetic materials with light elements, in which the neglect of relativistic spin-orbit coupling (SOC) is an appropriate approximation, are considerably larger than the conventional magnetic groups. Thus, a symmetry description that involves partially-decoupled spin and spatial rotations, dubbed as spin group, is required. We derive the classifications of spin point groups describing coplanar and collinear magnetic structures, and the irreducible co-representations of spin space groups illustrating more energy degeneracies that are disallowed by magnetic groups. One consequence of the spin group is the new anti-unitary symmetries that protect SOC-free Z2 topological phases with unprecedented surface node structures. Our work not only manifests the physical reality of materials with weak SOC, but also sheds light on the understanding of all solids with and without SOC by a unified group theory. © 2021, CC BY.

关键词： Group theory

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