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Journal of Rare Earths 2024年第9期42卷 1747-1754,I0004页

作者： Wei Li Tongxiang liang Xiang He Vyunov Oleg Dongfang Pang Shan Wu college of Rare Earths Jiangxi University of Science and TechnologyGanzhou341000China Key Laboratory of High Performance ceramics and Ultrastructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghai201800China

Lead-free ferroelectric ceramics,0.67Bi_(1-x)Eu_(x)FeO_(3)-0.33BaTiO_(3)(BF-BT-xEu,x=0-0.02),were prepared via a solid-state reaction,The effect of Eu^(3+) doping on the microstructure,dielectric properties,ferroelectric properties,and electric-field-induced strain was *** X-ray diffraction(XRD) results indicate the presence of a mixed phase of tetragonal and rhombohedral at the morphotropic phase boundary(MPB).Doping with an appropriate amount of Eu^(3+) reduces the Fe^(3+) content and decreases the leakage current in the binary system.A converse piezoelectric coefficient(d_(33)*) of 392 pm/V is obtained at BF-BT-0.003Eu under an electric field of 60 kV/cm at room temperature,which has a curie temperature(T_(c)) of 414℃,The unipolar strain and d_(33)* of BF-BT-0.003Eu ceramics increase to 0.438%and 730 pm/V at 125℃ The field-induced strain response of the BF-BT-0.003Eu ceramics is greater than that of 0.67BF-0.33BT,mainly due to its optimal grain size,reduction of leakage current,and coexistence of ferroelectric-relaxation phases,BF-BT-0.003Eu ceramic is a lead-free candidate for high-temperature actuator applications.

关键词： Ferroelectric Field-induced strain ceramics Lead-free Rare earths

What can we learn from recent 2νββexperiments?

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chinese Physics c 2024年第3期48卷 93-103页

作者：房栋梁 Institute of Modern Physics Chinese Academy of sciencesLanzhou 730000China University of chinese Academy of Sciences Beijing 100049China

Recent measurements of the two neutrino double beta decay high precision electron spectra,combined with charge exchange orβ-decay experimental data,have revealed severe constraints across current nuclear many body *** calculations show that the quasi-particle random phase approximation(QRPA)approach can adequately reproduce the measured spectra for the two open shell nuclei,^(82)Se and ^(100)*** the closed shell nucleus ^(136)Xe,QRPA can also reproduce the spectra with proper *** the high-lying state reduction,we also find that the nuclear shell model can also adequately reproduce the spectra and Gamow-Teller transition strength under a unique quenched axial-vector coupling constant *** ^(136)Xe,we find that flipping the sign for the decay strength causes the spectra to go beyond the so-called high-lying state dominance *** results call for future high precision measurements of charge-exchange reactions.

关键词： nuclear stucture double beta decay electron spectra

Green manuring relocates microbiomes in driving the soil functionality of nitrogen cycling to obtain preferable grain yields in thirty years

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Science china(Life Sciences) 2024年第3期67卷 596-610页

作者： Guopeng Zhou Kunkun Fan Songjuan Gao Danna chang Guilong Li Ting liang Hai liang Shun Li Jiudong Zhang Zongxian che Weidong cao State Key Laboratory of Efficient Utilization of Arid and Semi-arid Arable Land in Northern china/Institute of Agricultural Resources and Regional Planning Chinese Academy of Agricultural SciencesBeijing 100081China State Key Laboratory of Soil and Sustainable Agriculture Institute of Soil ScienceChinese Academy of SciencesNanjing 210008China college of Resources and Environmental Sciences Nanjing Agricultural UniversityNanjing 210095China Institute of Soil&Fertilizer and Resource&Environment Jiangxi Academy of Agricultural SciencesNanchang 330200China Institute of Soil and Fertilizer and Water-saving Agriculture Gansu Academy of Agricultural SciencesLanzhou 730070China

Fertilizers are widely used to produce more food, inevitably altering the diversity and composition of soil organisms. The role of soil biodiversity in controlling multiple ecosystem services remains unclear, especially after decades of fertilization. Here, we assess the contribution of the soil functionalities of carbon(c), nitrogen(N), and phosphorus(P) cycling to crop production and explore how soil organisms control these functionalities in a 33-year field fertilization experiment. The long-term application of green manure or cow manure produced wheat yields equivalent to those obtained with chemical N, with the former providing higher soil functions and allowing the functionality of N cycling(especially soil N mineralization and biological N fixation) to control wheat production. The keystone phylotypes within the global network rather than the overall microbial community dominated the soil multifunctionality and functionality of c,N, and P cycling across the soil profile(0–100 cm). We further confirmed that these keystone phylotypes consisted of many metabolic pathways of nutrient cycling and essential microbes involved in organic c mineralization, N_(2)O release, and biological N fixation. The chemical N, green manure, and cow manure resulted in the highest abundances of amoB, nifH, and GH48 genes and Nitrosomonadaceae,Azospirillaceae, and Sphingomonadaceae within the keystone phylotypes, and these microbes were significantly and positively correlated with N_(2)O release, N fixation, and organic c mineralization, respectively. Moreover, our results demonstrated that organic fertilization increased the effects of the network size and keystone phylotypes on the subsoil functions by facilitating the migration of soil microorganisms across the soil profiles and green manure with the highest migration rates. This study highlights the importance of the functionality of N cycling in controlling crop production and keystone phylotypes in regulating soil functions, an

关键词： soil biodiversity soil multifunctionality element cycling keystone phylotypes

Accelerating Factor Xa inhibitor discovery with a de novo drug design pipeline

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cHINESE JOURNAL OF cHEMIcAL ENGINEERING 2024年第8期72卷 85-94页

作者： Zhao, Yujing Liu, Qilei Du, Jian Meng, Qingwei Sun, liang Zhang, Lei Dalian Univ Technol Inst Chem Proc Syst Engn Frontiers Sci Ctr Smart Mat Oriented Chem Engn Sch Chem EngnState Key Lab Fine Chem Dalian 116024 Peoples R China Dalian Univ Technol Ningbo Inst Ningbo 375076 Peoples R China Shenzhen Shuli Tech co Ltd Shenzhen 578726 Peoples R China city Univ Hong Kong Dept Phys Kowloon Tat Chee Ave Hong Kong Peoples R China

Small-molecule drugs are essential for maintaining human health. The objective of this study is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An optimization-based de novo drug design framework, DrugcAMD, that integrates a deep learning model with a mixed-integer nonlinear programming model is used for designing drug candidates. Within this framework, a virtual chemical library is specifically tailored to inhibit Factor Xa. To further filter and narrow down the lead compounds from the designed compounds, comprehensive approaches involving molecular docking, binding pose metadynamics (BPMD), binding free energy calculations, and enzyme activity inhibition analysis are utilized. To maximize efficiency in terms of time and resources, molecules for in vitro activity testing are initially selected from commercially available portions of customized virtual chemical libraries. In vitro studies assessing inhibitor activities have confirmed that the compound EN300-331859 shows potential Factor Xa inhibition, with an Ic50 value of 34.57 mmol$L-1. Through in silico molecular docking and BPMD, the most plausible binding pose for the EN300-331859-Factor Xa complex are identified. The estimated binding free energy values correlate well with the results obtained from biological assays. consequently, EN300-331859 is identified as a novel and effective sub-micromolar inhibitor of Factor Xa. (c) 2024 The chemical Industry and Engineering Society of china, and chemical Industry Press co., Ltd. All rights reserved.

关键词： chemical product design Mathematical programming method Deep learning Binding affinity Factor Xa inhibitor PROTEIN PREDIcTION OPTIMIZATION FRAMEWORK MODELS

Supertetragonal BaZrS_(3):A promising perovskite sulphide with giant ferroelectricity and low band gap

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Science china(Physics,Mechanics & Astronomy) 2024年第8期67卷 126-133页

作者： Menglu Li Sa Zhang chenhan Liu Xiaotao Zu liang Qiao Haiyan Xiao School of Physics University of Electronic Science and Technology of ChinaChengdu 611731China college of Mathematics and Physics Chengdu University of TechnologyChengdu 610059China Micro-and Nano-scale Thermal Measurement and Thermal Management Laboratory Ministry of Education Key Laboratory of Numerical Simulation of Large-Scale Complex SystemsSchool of Energy and Mechanical EngineeringNanjing Normal UniversityNanjing 210023China

Over the past century,ferroelectricity has offered exciting opportunities for fundamental research and device ***,most of the discovered excellent ferroelectrics are oxide materials with large band gaps,limiting their potential for optoelectronics *** using first-principles calculations we identify a new narrow-gap ferroelectric beyond oxides,i.e.,ferroelectric perovskite sulphide BaZrS_(3).Under large compressive strains,BaZrS_(3)can be stabilized into a unique supertetragonal phase with an extraordinary polarization of 67.16μc/cm^(2),which is even stronger than that of conventional oxide ***,the supertetragonal BaZrS_(3)exhibits a direct narrow band gap of 1.2 eV and excellent electronic *** on the chemical bonding analysis,we attribute the formation of supertetragonal phase to charge re-ordering in which theπbond overlap along the long〈Zr-S〉bond completely vanishes and the antibonding states of theσbond appear below the Fermi *** work provides a conceptual strategy for designing new ferroelectrics for electronic and photovoltaic applications.

关键词： supertetragonal phase perovskite sulphide ferroelectricity

Regulation of Ti(c,N)deposition on hot surface of refractory in blast furnace hearth

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Journal of Iron and Steel Research International 2024年第6期31卷 1423-1435页

作者： Jian cao cui Wang Jjan-liang Zhang Ke-xin Jiao Guo-hua Zhang State Key Laboratory of Advanced Metallurgy University of Science and Technology BeijingBeijing 100083China School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing 100083China

Ti(c,N)concentration was found to be lower on the hearth sidewall of a blast furnace and increased gradually toward the bottom of the blast *** Ti(c,N)protective layer in a blast furnace is ***,the formation of a Ti(c,N)protective layer was promoted by studying the heterogeneous nucleation principle of titanium compounds on different substances and regulation measures for the deposition process of titanium compounds on refractories or *** lattice disregistry between the titanium compounds and the main components in the refractory or the main impurities in the protective layer was calculated using a two-dimensional disregistry equation to study the heterogeneous nucleation principle of titanium *** results revealed that in refractory materials,the heterogeneous nucleation of carbonitride is weak when c,SiO_(2),and Al_(2)O_(3) are used as heterogeneous nucleation substrates,and the heterogeneous nucleation of carbonitride is strong when TiO_(2) and Sic are used as heterogeneous nucleation *** nucleation phases,Tic,TiN,Ti(c_(0.3),N_(0.7)),and Ti(c_(0.5),N_(0.5))have similar heterogeneous nucleation ability in single component refractory,and the type of carbonitride has little effect on the lattice *** impurities in the protective layer as the substrate phases are not conducive to the heterogeneous nucleation of *** caS was used as the substrate phase,the heterogeneous nucleation ability of carbonitride was the *** carbon and alumina were not conducive to the heterogeneous nucleation of carbonitride,but carbon was more unfavourable than alumina.

关键词： Ti(c,N) Lattice disregistry Lattice constant Heterogeneous nucleation Regulation measure

NIR-IIb-triggered photodynamic therapy combined with chemotherapy platform based on rare-earth-doped nanoparticles

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Rare Metals 2024年第7期43卷 3220-3231页

作者： Zhuo Tu Yong Wan Juan Ge chen-chen Li Tao liang Zhen Li chemistry and chemical Engineering Hubei UniversityWuhan 430062China

Photodynamic therapy(PDT),with high spatiotemporal selectivity,minimal side effects and less drug resistance,has emerged as a promising approach for the treatment of ***,inadequate penetration depth and poor efficacy seriously restrict its practical *** address these challenges,we developed a combined therapy platform(RENP@c/D-FA)based on rare-earth-doped nanoparticles(RENPs)with a structure of NaErF_(4):Tm(0.5%)@NaYF_(4),on which photosensitizer ce6(chlorin e6)and chemo-therapeutic drug(DOX)(doxorubicin)were loaded by encapsulating with an amphiphilic polymer distearoyl phosphatidylethanolamine-polyethylene glycol-folic acid(DSPE-PEG-FA).RENPs with NaErF_(4) as the matrix possess multiple excitation/emission peaks,enabling activation of PDT under near-infrared-Ⅱb(NIR-Ⅱb,1500-1700 nm)excitation and luminescence imaging in NIR-Ⅱb region by absorbing 808 nm near-infrared ***,DOX can be selectively released in the acidic microenvironment of *** from the tumor targeting capability of folic acid,this platform can successfully ablate tumor cells and inhibit tumor growth by combining PDT and *** innovative approach holds great promise as a powerful tool for cancer treatment,showing the potential to revolutionize PDT.

关键词： Photodynamic therapy Rare-earth-doped nanoparticles NIR-IIb chemotherapy combined therapy

Reinforced Lewis covalent bond by twinborn nitride heterostructure for lithium-sulfur batteries

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Journal of Energy chemistry 2024年第1期88卷 363-372,I0009页

作者： Yaochen Song Pengkai Tang Yanjie Wang Yi Wang Linnan Bi Qi liang liang He Qingyu Xie Yiyong Zhang Peng Dong Yingjie Zhang Yao Yao Jiaxuan Liao Sizhe Wang Yangtze Delta Region Institute(QuZhou) University of Electronic Science and Technology of ChinaQinzhou 324000ZhejiangChina School of Materials and Energy University of Electronic Science and Technology of ChinaChengdu 611731SichuanChina National and Local Joint Engineering Laboratory for Lithium-ion Batteries and Materials Preparation Technology Key Laboratory of Advanced Battery Materials of Yunnan ProvinceFaculty of Metallurgical and Energy EngineeringKunming University of Science and TechnologyKunming 650093YunnanChina School of Materials Science and Engineering Shaanxi Key Laboratory of Green Preparation and Functionalization for Inorganic MaterialsShaanxi University of Science&TechnologyXi’an 710021ShaanxiChina School of Environmental Science and Engineering North China Electric Power UniversityBaoding 071003HebeiChina

The practical application of lithium-sulfur(Li-S)batteries,as promising next-generation batteries,is hindered by their shuttle effect and the slow redox ***,a tungsten and molybdenum nitride heterostructure functionalized with hollow metal-organic framework-derived carbon(W_(2)N/Mo_(2)N)was proposed as the sulfur *** hollow spherical structure provides storage space for sulfur,enhances electrical conductivity,and inhibits volume *** metal atoms in the nitrides bonded with lithium polysulfides(Li PSs)through Lewis covalent bonds,enhancing the high catalytic activity of the nitrides and effectively reducing the energy barrier of Li PSs redox ***,the high intrinsic conductivity of nitrides and the ability of the heterostructure interface to accelerate electron/ion transport improved the Li+*** leveraging the combined properties of strong adsorption and high catalytic activity,the sulfur host effectively inhibited the shuttle effect and accelerated the redox kinetics of Li ***-efficiency Li+transmission,strong adsorption,and the efficient catalytic conversion activities of Li PSs in the heterostructure were experimentally and theoretically *** results indicate that the W_(2)N/Mo_(2)N cathode provides stable,and long-term cycling(over 2000 cycles)at 3 c with a low attenuation rate of 0.0196%per *** design strategy of a twinborn nitride heterostructure thus provides a functionalized solution for advanced Li-S batteries.

关键词： Heterostructure Adsorption Redox kinetics

cr-assisted low-temperature densification of(Ti,Zr,Nb,Ta,Mo)c high-entropy carbides with ultrafine grain and enhanced hardness

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Journal of Advanced ceramics 2024年第6期13卷 780-788页

作者： Yang Liu Jiaji liang Weiming Guo Shikuan Sun Yu Tian Hua-Tay Lin School of Electromechanical Engineering Guangdong University of TechnologyGuangzhou 510006China State Key Laboratory of High Performance Tools Guangdong University of TechnologyGuangzhou 510006China School of Material Science and Energy Engineering Foshan UniversityFoshan 528000China

While the use of low-melting-point metals as sintering aids for high-entropy carbide(HEc)ceramics has been well established,their existence can compromise hardness due to residual metallic *** study demonstrates an innovative strategy to meet this challenge,where(Ti,Zr,Nb,Ta,Mo)c high-entropy carbide ceramics with ultrafine grains and enhanced hardness are obtained through chromium(cr)-metal-assisted spark plasma sintering(SPS)at a temperature as low as 1600℃.The results show that the addition of 5 vol%cr promotes the formation of highly densified single HEc phase ceramics with a high relative density(98.4%)and an ultrafine-grained microstructure(0.17μm).This low-temperature densification mechanism can be attributed to cr’s solid-solution effect within the matrix and the increased carbon vacancies generated during *** grain size of the(Ti,Zr,Nb,Ta,Mo)c ceramics with 5 vol%cr metal addition is significantly smaller than that of cr-free(Ti,Zr,Nb,Ta,Mo)c ceramics sintered at 2000℃(3.03μm)or via traditional low-temperature liquid-phase sintering(1.3–1.5μm).Importantly,the addition of 5 vol%cr substantially increased the hardness of the ceramics,with a remarkable increase from 23.57 to 28.16 GPa compared to that of the pure(Ti,Zr,Nb,Ta,Mo)c ceramics,owing to the fine-grain strengthening and solid-solution strengthening *** work highlights the uniqueness of cr metal as a sintering aid in achieving densification and hardness improvements in(Ti,Zr,Nb,Ta,Mo)c ceramics,offering a promising strategy for improving the properties of HEc materials for further development in the near future.

关键词： solid solution sinterability hardness enhancement (Ti,Zr,Nb,Ta,Mo)c high-entropy carbide(HEc)ceramics

Metal-organic framework hybrid materials of ZIF-8/RGO for immobilization of D-amino acid dehydrogenase

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Nano Research 2024年第1期17卷 290-296页

作者： Hangbin Lei Qian Zhang Xiaoyan Xiang liang Jiang Shiyan Wang Lingxuan Duan Shizhen Wang Department of chemical and Biochemical Engineering College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Xiamen Key Laboratory of Synthetic Biotechnology Xiamen UniversityXiamen 361005China

Immobilization of D-amino acid dehydrogenase(DAADH)by the assembly of peptide linker was studied for the biosynthesis of *** material of zeolitic imidazolate framework-8(ZIF-8)combined with reduced graphene oxide(RGO)was applied for the immobilization of DAADH from Ureibacillus *** recovery rate of DAADH/ZIF-8/RGO was 165.6%.DAADH/ZIF-8/RGO remained 53.4%of its initial activity at 50°c for 10 h while the free enzyme was ***/ZIF-8/RGO maintained 70.5%activity in hyperalkaline solution with pH *** parameters indicated that DAADH/ZIF-8/RGO had greater affinity of phenylpyruvate as V_(max)/K_(m)of DAADH/ZIF-8/RGO was 1.27-fold than free *** seven recycles,the activity of DAADH/ZIF-8/RGO remained 64.3%.Furthermore,one-step separation and in situ immobilization of DAADH by ZIF-8/RGO/Ni was carried out with 1.5-fold activity *** peptide linker and metal-organic framework(MOF)immobilization,thermostability and activity of the immobilized DAADH were significantly improved.

关键词： D-Amino acid dehydrogenase immobilization metal-organic frameworks zeolitic imidazolate framework-8(ZIF-8) reduced graphene oxide