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Automated Identification of Ordered Phases for Simulation Studies of Block Copolymers

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Chinese Journal of Polymer Science 2024年第5期42卷 683-692,I0011页

作者： yu-Chen zhang Wei-Ling Huang Yi-Xin Liu State Key Laboratory of Molecule Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai200433China

In unit cell simulations,identification of ordered phases in block copolymers(BCPs)is a tedious and time-consuming task,impeding the advancement of more streamlined and potentially automated research *** this study,we propose a scattering-based automated identification strategy(SAIS)for characterization and identification of ordered phases of BCPs based on their computed scattering *** approach leverages the scattering theory of perfect crystals to efficiently compute the scattering patterns of periodic morphologies in a unit *** the first stage of the SAIS,phases are identified by comparing reflection conditions at a sequence of Miller *** confirm or refine the identification results of the first stage,the second stage of the SAIS introduces a tailored residual between the test phase and each of the known candidate ***,our strategy incorporates a variance-like criterion to distinguish background species,enabling its extension to multi-species BCP *** has been demonstrated that our strategy achieves exceptional accuracy and robustness while requiring minimal computational ***,the approach allows for real-time expansion and improvement to the candidate phase library,facilitating the development of automated research workflows for designing specific ordered structures and discovering new ordered phases in BCPs.

关键词： Block copolymer Phase identification Scattering function

Towards adaptable synchrotron image restoration pipeline

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NUCLEAR SCIENCE AND TECHNIQUES 2024年第10期35卷 1-13页

作者： Li, Chun Bi, Xiao-Xue zhang, yu-Jun zhang, Zhen Wang, Li-Wen Zhuang, Jian Chen, Dong-Liang Dong, yu-Hui zhang, Yi Chinese Acad Sci Inst High Energy Phys Beijing Synchrotron Radiat Facil Beijing 100049 Peoples R China Spallat Neutron Source Sci Ctr Dongguan 523803 Peoples R China Univ Chinese Acad Sci Beijing 100049 Peoples R China Univ Sci & Technol China Natl Synchrotron Radiat Lab Hefei 230029 Peoples R China

Synchrotron microscopic data commonly suffer from poor image quality with degraded resolution incurred by instrumentation defects or experimental conditions. Image restoration methods are often applied to recover the reduced resolution, providing improved image details that can greatly facilitate scientific discovery. Among these methods, deconvolution techniques are straightforward, yet either require known prior information or struggle to tackle large experimental data. Deep learning (DL)-based super-resolution (SR) methods handle large data well, however data scarcity and model generalizability are problematic. In addition, current image restoration methods are mostly offline and inefficient for many beamlines where high data volumes and data complexity issues are encountered. To overcome these limitations, an online image-restoration pipeline that adaptably selects suitable algorithms and models from a method repertoire is promising. In this study, using both deconvolution and pretrained DL-based SR models, we show that different restoration efficacies can be achieved on different types of synchrotron experimental data. We describe the necessity, feasibility, and significance of constructing such an image-restoration pipeline for future synchrotron experiments.

关键词： Synchrotron Deconvolution Deep learning Super-resolution Pipeline SUPERRESOLUTION REGULARIZATION DECONVOLUTION SOFTWARE

Recent advances in phenazine-linked porous catalysts toward photo/electrocatalytic applications and mechanism

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Green Energy & Environment 2024年第10期9卷 1518-1549页

作者： Yang Liu yu zhang Zhao-Di Yang Liqiang Jing Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials School of Material Science and Chemical EngineeringHarbin University of Science and Technology Institute of Process Engineering Chinese Academy of Sciences Key Laboratory of Functional Inorganic Materials Chemistry(Ministry of Education) School of Chemistry and Materials Science International Joint Research Center for Catalytic Technology Heilongjiang University

In recent years, porous organic catalysts have been developed and become research hotspots in photo/electrocatalysis due to their inherent pores, high specific surface area, chemical and thermal stability, and diverse functional building blocks. Phenazine-linked organic catalysts,exhibited excellent conjugation, electrical conductivity, chemical, and thermal stability, could bring in N atoms with specific numbers and positions to regulate electron levels, anchor metals, and absorb near-infrared light, which expands solar energy utilization. These advantages of the phenazine-linked catalysts attracted our group and numerous researchers to conduct experimental and computational work on photo/electrocatalytic applications and mechanisms. This review summarizes the recent significant research progress, synthesis methods, photo/electrocatalytic performance, and applications of relative phenazine-linked catalysts. Furthermore, the photo/electrocatalytic mechanism was systematized and summarized by combining experiments and density functional theory calculations simultaneously.

关键词： Phenazine-linked porous catalysts Photo/electrocatalytic applications Catalytic mechanism

Evolution of Biofilm and Its Effect on Microstructure of Mortar Surfaces in Simulated Seawater

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Journal of Wuhan University of Technology(Materials Science) 2024年第1期39卷 234-243页

作者：荣辉 yu Chenglong 张颖 School of Materials Science and Engineering Tianjin Chengjian UniversityTianjin 300384China Tianjin Key Laboratory of Building Green Functional Materials Tianjin Chengjian UniversityTianjin 300384China

To explore the role of biofilm formation on the corrosion of marine concrete structures, we investigated the attachment of biofilm on mortar surfaces in simulated seawater and the influence of biofilm on the microstructure of mortar surfaces. The results show that the evolution of biofilm on mortar surfaces in simulated seawater is closely related to the corrosion suffered by the mortar, and the process of biofilm attachment and shedding is continuous and cyclical. It is found that the specimens in the absence of biofilm attachment are more severely eroded internally by the corrosive medium in simulated seawater than those in the presence of biofilm attachment. For the specimens without biofilm attachment, after 60 days, gypsum forms,and after 120 days, the number of pores in the mortar is reduced. In contrast, for the specimens in the presence of biofilm attachment, gypsum could only be detected after 90 days, and fewer pores are filled. Therefore, the formation of biofilm could delay the invasion of the corrosive medium into the interior of mortar during the evolution of biofilm on mortar surfaces, mitigating the corrosion of mortars in seawater.

关键词： biofilm attachment mortar sulfur-oxidizing bacteria gypsum simulated seawater microstructure

Improved Variable Forgetting Factor Proportionate RLS Algorithm with Sparse Penalty and Fast Implementation Using DCD Iterations

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China Communications 2024年第10期21卷 16-27页

作者： Han Zhen zhang Fengrui zhang yu Han Yanfeng Jiang Peng GNSS Research Center Wuhan UniversityWuhan 430072China School of Information Science and Technology Shijiazhuang Tiedao UniversityShijiazhuang 050043China

The proportionate recursive least squares(PRLS)algorithm has shown faster convergence and better performance than both proportionate updating(PU)mechanism based least mean squares(LMS)algorithms and RLS algorithms with a sparse regularization *** this paper,we propose a variable forgetting factor(VFF)PRLS algorithm with a sparse penalty,e.g.,l_(1)-norm,for sparse *** reduce the computation complexity of the proposed algorithm,a fast implementation method based on dichotomous coordinate descent(DCD)algorithm is also *** results indicate superior performance of the proposed algorithm.

关键词： dichotomous coordinate descent proportionate matrix RLS sparse systems variable forgetting factor

Study on Catalytic Behavior of Iron-based Catalyst with IITP as Electron Donor in the Polymerization of Butadiene

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Chinese Journal of Polymer Science 2024年第5期42卷 612-619,I0007页

作者： Shi-Liang Xu Ying-Nan Zhao Yao yu Qi Yang Li-Hua Na Heng Liu Chun-yu zhang Xue-Quan zhang Key Laboratory of Advanced Rubber Material Ministry of EducationSchool of Polymer Science and EngineeringQingdao University of Science&TechnologyQingdao266042China Shandong Provincial College Laboratory of Rubber Material and Engineering School of Polymer Science and EngineeringQingdao University of Science&TechnologyQingdao266042China Key Lab of Rubber-Plastics Ministry of Education/Shandong Provincial Key Lab of Rubber-plasticsSchool of Polymer Science and EngineeringQingdao University of Science&TechnologyQingdao266042China

In this study,a novel iron-based catalyst system,Fe(acac)3.(isocyanoimino)triptenylphosphorane(IITP)/AlR3.was employed for the synthesis of syndiotactic 1,2-polybutadiene in *** catalyst system exhibits remarkably high catalytic activity,achieving a polymerization activity of 762 kgpolymer·molcatalyst^(-1)·h^(-1)at 50℃with a[BD]/[Fe]molar ratio of ***,living polymerization characteristic were observed during the investigation of the polymerization kinetics of 1,3.butadiene *** characteristics were well demonstrated by a narrow molecular weight distribution(PDI≈2.0)of the resulting polybutadiene and a linear relationship between-ln(1-c)and polymerization time as well as number average molecular weight and polymer *** resultant polymer showed a 1,2-selectivity of approximately 76%and stereoregularity ranging from 62%to 73.(rrrr).Additionally,through kinetic studies on polymerization reaction,an apparent activation energy Ea value of this catalytic system was calculated to be 84.98 kJ·mol^(-1),which suggests that high polymerization temperature favors efficient polymerization.

关键词： Iron catalyst Syndiotactic 1,2-polybutadiene Elastomers Donor Selectivity

Pd cluster decorated free standing flexible cathode for high performance Li-oxygen batteries

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Nano Research 2024年第4期17卷 2678-2686页

作者： Liang Guo Guoliang zhang Ruonan Yang Dongmei zhang Xiuqi zhang Han {3. Xia Li Feng Dang Key Laboratory for Liquid-Solid Structure Evolution and Processing of Materials Ministry of EducationShandong UniversityJinan 250061China

As a promising candidate for the next generation energy storage system,rechargeable lithium-oxygen batteries(LOBs)still face substantial challenges caused by insulating discharge products that preclude their practical *** highly efficient cathode catalysts capable of facilitating formation/decomposition of discharge products is considered as an essential approach towards high performance ***,Pd decorated Te nanowires(Pd@Te NWs)were synthesized as advanced catalyst in LOBs to maximize Pd utilization and achieve synergistic effect,in which Pd clusters were uniformly grown on Te substrate though regulating the Pd:Te ***,Pd@Te nanowires assembled into an interpenetrating network-like structure by vacuum filtration and employed as flexible cathode,enabling LOBs achieved an ultralong 190 cycles stability and a superior specific capacity of 3.3. mAh·cm^(-2).Experimental studies and density functional theory(DFT)calculations reveal the excellent catalytic ability of Pd@Te and synergistic catalytic mechanism of Pd and Te,in which uniform electron distribution,extensive electron exchange,and large adsorption distance between Pd cluster and discharge products promote homogeneous adsorption/desorption of discharge products,while the high adsorption energy of Te substrate for Li species reduces the initial dynamical energy barrier during discharging *** current work provides viable strategy to design composite catalysts for flexible cathode of LOBs with synergistic catalytic effects.

关键词： flexible lithium-oxygen batteries Pd@Te synergistic catalysis cathode catalysts density functional theory(DFT)calculation

Encoding and display technologies for combinatorial libraries in drug discovery:The coming of age from biology to therapy

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Acta Pharmaceutica Sinica B 2024年第8期14卷 3362-3384页

作者： yu Fan Ruibing Feng Xinya zhang Zhen-Liang Wang Feng Xiong Shuihua zhang zhang-Feng Zhong Hua yu Qing-Wen zhang zhang zhang Yitao Wang Guodong Li Macao Centre for Research and Development in Chinese Medicine State Key Laboratory of Quality Research in Chinese MedicineInstitute of Chinese Medical SciencesUniversity of MacaoMacao SAR 999078China State Key Laboratory of Quality Research in Chinese Medicine Institute of Chinese Medical SciencesUniversity of MacaoMacao SAR 999078China International Cooperative Laboratory of Traditional Chinese Medicine Modernization and Innovative Drug Development Ministry of Education(MoE)of People’s Republic of ChinaCollege of PharmacyJinan UniversityGuangzhou 510632China Zhuhai UM Science and Technology Research Institute Zhuhai 519031China Department of Pharmacy Guangzhou Red Cross HospitalFaculty of Medical ScienceJinan UniversityGuangzhou 510632China Geriatric Medicine First People’s Hospital of XinXiang and the Fifth Affiliated Hospital of Xinxiang Medical CollegeXinxiang 453100China Shenzhen Innovation Center for Small Molecule Drug Discovery Co. Ltd.Shenzhen 518000China

Drug discovery is a sophisticated process that incorporates scientific innovations and cuttingedge *** to traditional bioactivity-based screening methods,encoding and display technologies for combinatorial libraries have recently advanced from proof-of-principle experiments to promising tools for pharmaceutical hit discovery due to their high screening efficiency,throughput,and resource *** review systematically summarizes the development history,typology,and prospective applications of encoding and displayed technologies,including phage display,ribosomal display,mRNA display,yeast cell display,one-bead one-compound,DNA-encoded,peptide nucleic acidencoded,and new peptide-encoded technologies,and examples of preclinical and clinical *** discuss the progress of novel targeted therapeutic agents,covering a spectrum from small-molecule inhibitors and nonpeptidic macrocycles to linear,monocyclic,and bicyclic peptides,in addition to *** also address the pending challenges and future prospects of drug discovery,including the size of screening libraries,advantages and disadvantages of the technology,clinical translational potential,and market *** review is intended to establish a comprehensive high-throughput drug discovery strategy for scientific researchers and clinical drug developers.

关键词： Drug screening Phage display DNA-encoded chemical libraries Peptide-encoded chemical libraries Clinical drugs

Context Processing in Contextual and Cued Fear Extinction

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Neuroscience Bulletin 2024年第6期40卷 835-839页

作者： Yimu zhang Chun Xu yu Gu State Key Laboratory of Medical Neurobiology and MOE Frontiers Center for Brain Science Institutes of Brain ScienceFudan UniversityShanghai200032China Institute of Neuroscience State Key Laboratory of NeuroscienceCenter for Excellence in Brain Science and Intelligence TechnologyChinese Academy of SciencesShanghai200031China

Anxiety disorders such as post-traumatic stress disorder(PTSD)are prevalent mental disorders that disturb millions *** disorders often manifest as excessive fear,anxiety,and distress,significantly impacting daily *** fear extinction paradigms in animals were established decades ago and have been widely used in research,providing a scientific basis for exposure therapies for anxiety disorders in humans.

关键词： distress disorders traumatic