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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

Minocycline in the eradication of helicobacter pylori infection: A systematic review and meta-analysis

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World Journal of Gastroenterology 2024年第17期30卷 2354-2368页

作者： Kai Zhou Cai-ling Li Hua zhang bao-Jun Suo yu-xin zhang xin-Lu Ren yu-xin Wang Chang-Min Mi ling-ling Ma Li-Ya Zhou Xue-Li tian zhi-qiang Song Department of Gastroenterology Peking University Third HospitalBeijing 100191China

BACKGROUND Difficulty in obtaining tetracycline,increased adverse reactions,and relatively complicated medication methods have limited the clinical application of the classic bismuth quadruple ***,the search for new alternative drugs has become one of the research *** recent years,minocycline,as a semisynthetic tetracycline,has demonstrated good potential for eradicating helicobacter pylori(***)infection,but the systematic evaluation of its role remains *** To explore the efficacy,safety,and compliance of minocycline in eradicating *** *** We comprehensively retrieved the electronic databases of PubMed,Embase,Web of Science,China National Knowledge Infrastructure,SinoMed,and Wanfang database as of October 30,2023,and finally included 22 research reports on *** eradication with minocycline-containing regimens as per the inclusion and exclusion *** eradication rates of *** were calculated using a fixed or a random effect model,and the heterogeneity and publication bias of the studies were *** The single-arm meta-analysis revealed that the minocycline-containing regimens achieved good overall *** eradication rates,reaching 82.3%[95%confidence interval(CI):79.7%-85.1%]in the intention-to-treat analysis and 90.0%(95%CI:87.7%-92.4%)in the per-protocol *** overall safety and compliance of the minocycline-containing regimens were good,demonstrating an overall incidence of adverse reactions of 36.5%(95%CI:31.5%-42.2%).Further by traditional meta-analysis,the results showed that the minocycline-containing regimens were not statistically different from other commonly used eradication regimens in eradication rate and incidence of adverse *** of the adverse reactions were mild to moderate and well-tolerated,and dizziness was relatively prominent in the minocycline-containing regimens(16%).CONCLUSION The minocycline-containing regimens demonstrated good efficacy,safety,and

关键词： helicobacter pylori Minocycline Eradication Safety Resistance

Dissipation-Driven Superradiant Phase Transition of a Two-Dimensional Bose-Einstein Condensate in a Double Cavity

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Chinese Physics Letters 2024年第6期41卷 44-48页

作者： Bo-Hao wu xin-xin Yang yu Chen wei zhang Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials and Micro-nano Devices Renmin University of ChinaBeijing 100872China Key Laboratory of Quantum State Construction and Manipulation(Ministry of Education) Renmin University of ChinaBeijing 100872China Graduate School of China Academy of Engineering Physics Beijing 100193China Beijing Academy of Quantum Information Sciences Beijing 100193China

We study superradiant phase transitions in a hybrid system of a two-dimensional Bose–Einstein condensate of atoms and two cavities arranged with a tilt *** adjusting the loss rate of cavities,we map out the phase diagram of steady states within a mean field *** is found that when the loss rates of the two cavities are different,superradiant transitions may not occur at the same time in the two cavities.A first-order phase transition is observed between the states with only one cavity in superradiance and both in *** the case that both cavities are superradiant,a net photon current is observed flowing from the cavity with small decay rate to the one with large decay *** photon current shows a non-monotonic dependence on the loss rate difference,owing to the competition of photon number difference and cavity field phase *** findings can be realized and detected in experiments.

关键词： Einstein transitions decay

DAIS: a method for identifying spatial domains based on density clustering of spatial omics data

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Journal of Genetics and Genomics 2024年第8期51卷 884-887页

作者： Qichao yu Ru tian xin Jin liang wu College of Life Sciences University of Chinese Academy of SciencesBeijing 100049China BGI Research ShenzhenGuangdong 518083China BGI ResearchChongqing 401329China BGI Research ShenzhenGuangdong 518083China BGI Research Chongqing 401329China

In multicellular organisms,the spatial arrangement of cells profoundly influences the biological functions of tissues,underscoring the importance of identifying spatial domains in *** advancements in spatial omics,particularly spatial transcriptomics(ST)(Bressan et al.,2023),have enhanced our understanding of tissue spatial organization(zhang et al.,2022;tian et al.,2023).

关键词： arrangement identifying domains

Unraveling magnetic properties and martensitic transformation in Mn-rich Ni-Mn-Sn alloys:first-principles calculations and experiments

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Rare Metals 2024年第4期43卷 1769-1785页

作者： yu zhang Jing Bai Ke-liang guo Jia-xin Xu Jiang-Long gu Nicola Morley Qui-zhi Gao yu-Dong zhang Claude Esling Xiang Zhao liang Zuo Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Material Science and EngineeringNortheastern UniversityShenyang110819China Key Laboratory of Dielectric and Electrolyte Functional Material hebei Province School of Resources and MaterialsNortheastern University at QinhuangdaoQinhuangdao066004China Department of Material Science and Engineering University of SheffieldSheffieldS13JDUK State Key Laboratory of Metastable Materials Science and Technology Yanshan UniversityQinhuangdao066004China Laboratoire d’Étude des Microstructures Et de Mécanique des Matériaux University of Lorraine57045MetzFrance

We have investigated the phase stability,magnetic properties,and martensitic transformation thermodynamics/kinetics of the Ni_(24-x)Mn_(18+x+y)Sn_(6-y)(x,y=0,1,2)system by combining the first-principles calculations and *** calculation results show that the optimized lattice parameters are consistent with the experimental ***,we obtain the relation equation for the austenite formation energy(E_(form-A))and Mn content(X_(Mn)):E_(form-A)=507.358X_(Mn)-274.126,as well as for the six-layer modulated(6M)martensite formation energy(E_(form-6M))and Ni content(X_(Ni)):E_(form-6M)=-728.484X_(Ni)+*** ternary phase diagram of the total magnetic moment was *** excess Mn will reduce the total magnetic moment of 6M(Mag6M)and non-modulated(NM)(MagNM)martensites,with the following equations relating the total magnetic moment and Mn content:Mag_(6M)=-15.905X_(Mn)+7.902and Mag_(NM)=-14.781X_(Mn)+7.411,while the effect on austenite is *** variation of total magnetic moment is mainly dominated by the Mn atomic magnetic *** 3d electrons of Mn_(Sn)(Mn at Sn sublattice)play an important role in magnetic properties from the perspective of the electronic density of *** on the thermodynamics of martensitic transformation,the alloys will likely undergo austenite?6M?NM transformation *** the thermodynamic and kinetic results,the martensitic transformation temperature decreases with x increasing and increases with y *** results are expected to provide reference for predicting the phase stability and magnetic properties of NiMn-Sn alloys.

关键词： Ni-Mn-Sn First-principles calculations Martensitic transformation Magnetic property Kinetics

Synthesis of Long-Chain Oligomeric Donor and Acceptors via Direct Arylation for Organic Solar Cells

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Chinese Journal of Chemistry 2024年第5期42卷 523-532页

作者： yu wu xin-yu he Xu-Min Huang ling-Jun Yang Peng Liu Na Chen Chang-zhi Li Shi-Yong Liu Jiangxi Provincial Key Laboratory of Functional Molecular Materials Chemistry College of MaterialsMetallurgical and ChemistryJiangxi University of Science and TechnologyGanzhouJiangxi341000 China Department of Polymer Science and Engineering Zhejiang UniversityHangzhouZhejiang310027 China

The rapid synthesis of structurally complicated electron donors&acceptors still remains a major challenge in organic solar cells(OSC).In this work,we developed a highly efficient strategy to access long-chain oligomeric donor and acceptors for OSC applications.A series of cyclopentadithiophene(CPDT)and benzothiadiazole(BT)-basedπ-conjugated oligomers,i.e.,three oligomeric acceptors(BTDT)n-IC(n=1—3)and one long-chain oligomeric donor(BTDT)4-RD,are facilely synthesized by an atom-and step-economical,and labor-saving direct C—H arylation(DACH)reaction(i.e.,C—H/C—Br cross coupling).Note that(BTDT)4-RD involving five CPDT,four BT and two rhodamine(RD)building blocks is the longest oligomeric donor in the fullerene-free OSC devices ever *** dependence of the structure-property-performance correlation of(BTDT)n-IC(n=1—3)and(BTDT)4-RD on theπ-conjugation lengths is thoroughly investigated by opto-electrochemical measurements,bulk heterojunction(BHJ)OSC devices and ***(BTDT)1-IC:PBDB-T and(BTDT)4-RD:Y6 BHJs achieve power conversion efficiencies of 9.14%and 4.51%,*** findings demonstrate that DACH reaction is a powerful tool to tune the opto-electronic properties and device performances by regulating the lengths ofπ-conjugated oligomers with varied numbers of repeating units.

关键词： Long-chainπ-conjugated oligomer Organic solar cells Direct arylation Atom-economical synthesis Cyclopentadithiophene Benzothiadiazole C—H activation Conjugation Oligomers

Physics of cavitation near particles

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Journal of Hydrodynamics 2024年第1期36卷 102-118页

作者： Jia-xin yu Xiao-yu Wang Jun-wei Shen Jin-sen Hu Xiang-qing zhang Da-qing he yu-ning zhang Key Laboratory of Power Station Energy Transfer Conversion and System(Ministry of Education) School of Energy Power and Mechanical EngineeringNorth China Electric Power UniversityBeijing102206China

The combined effect of cavitation and silt abrasion presents a great challenge and threat to secure the operation and the efficiency of hydraulic machineries working in sediment-laden *** present paper critically reviews the current research progress on the interaction mechanisms of the bubbles and the ***,the analytical models including boundary treatment methods for predicting the jet dynamics of the bubble collapse near particles are ***,the bubble collapsing dynamics,jet dynamics and shock wave characteristics near particles are revealed both experimentally and ***,the bubble-particle-wall system is investigated with a focus on microjets.

关键词： Cavitation bubble particle jet shock wave

High-Performanceα-Diimine Nickel Complexes for Facile Access of PE Elastomers with Exceptional Material Properties

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Chinese Journal of Polymer Science 2024年第5期42卷 620-635,I0008页

作者： Li-Dong Qin xin-yu Wang Qaiser Mahmood zhi-xin yu Yi-Zhou Wang Song Zou Tong-ling liang Wen-Hua Sun School of Pharmaceutical Sciences Changchun University of Chinese MedicineChangchun130117China Chemistry and Chemical Engineering guangdong Laboratory Shantou515031China Key Laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Science Institute of ChemistryChinese Academy of SciencesBeijing100190China

For practicable elastomeric polyethylene,achieving high catalyst thermal stability and activity,along with precise control of polymer properties such as branching density,molecular weights,and distribution,is crucial but *** this study,two sets of symmetricalα-diimine nickel complexes,each comprising four nickel bromide or chloride complexes,were synthesized and investigated their performance for ethylene polymerization under various reaction *** activation with either Et2AlCl or MMAO cocatalysts,these complexes displayed not only high activity but also generated high molecular weight polyethylenes with controlled polydispersity and a substantial number of *** catalyst with the least steric hindrance displayed the remarkable high activity(up to 1.2×10^(7) g·mol^(-1)·h^(-1)).Notably,nickel bromides demonstrated higher activity compared to their chloride *** investigation into the effect of reaction temperature on catalytic performance revealed that NiBrMe-MMAO system displayed high thermal stability(activity up to 2.51×10^(6) g·mol^(-1)·h^(-1) at 100℃)and consistently yielded high polymer molecular weights with narrow polydispersity over a broad temperature range of 30-100℃.Of significant note,mechanical analysis of the resulting polyethylene demonstrated excellent ultimate tensile strength and high strain at ***,the polyethylene sample prepared at 100℃exhibited ultimate tensile strength up to 10 MPa with 1863%maximum strain at break and a strain recovery of up to 54.9%after ten cycles at a fixed strain of 300%,indicating excellent material properties of prepared thermoplastic polyethylene elastomers(TPE).

关键词： Thermoplastic polyethylene elastomers α-Diimine nickel pre-catalysts Ethylene polymerization Mechanical properties Highly branched polyethylene

Molecular docking-aided AIEgen design: concept, synthesis and applications

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Science China Chemistry 2024年第8期67卷 2614-2628页

作者： Jian-Qing zhang Xiao-yu Xu Fu-Sheng Liu Shu-qiang Cao yu-xin gui Yi-Wen Su Xiao-yu he Ji-yuan liang You-Quan Zou Department of Radiation and Medical Oncology Zhongnan Hospital of Wuhan UniversitySchool of Pharmaceutical SciencesWuhan UniversityWuhan 430071China Key Laboratory of Combinatorial Biosynthesis and Drug Discovery Ministry of EducationWuhan UniversityWuhan 430071China Tai Kang Center for Life and Medical Sciences Wuhan UniversityWuhan 430071China Department of hepatobiliary Pancreatic SurgeryZhongnan Hospital of Wuhan UniversityWuhan 430071China

Aggregate-induced emission luminogens(AIEgens) have been widely used in biological imaging, chemical sensing, and disease treatments. The rational design and construction of AIEgens have received considerable research interests during the last few years. herein, molecular docking-aided AIEgen design has been reasonably proposed and AIEgen TBQZY with excellent ~1O_(2) generation ability has been synthesized. The newly developed TBQZY could efficiently kill S. epidermidis and methicillinresistant S. epidermidis(MRSE) by tightly binding to bacteria and triggering the accumulation of ~1O_(2) in bacteria. TBQZY specifically regulated the immune system and polarized macrophages from M1 to M2 to accelerate the elimination of biofilm in vivo. In addition, healing acceleration was observed in chronic wounds treated with TBQZY, and side effects were ***, TBQZY had extraordinary potential for combating drug-resistant bacteria in the clinical setting. This research not only provided new concepts for the design of AIEgens, but also shed some lights on the discovery of drugs against drug-resistant bacteria.

关键词： AIEgen molecular docking drug-resistant bacteria biofilm chronic wounds healing