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Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods

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Chinese Chemical Letters 2024年第2期35卷 352-357页

作者： Yingli Zhu jie Qian Kunqian Yu Jing Hou Yeshuo Ma Fei Chen jie dong Wenbin Zeng Xiangya School of Pharmaceutical Sciences Central South UniversityChangsha 410083China National Engineering Research Center of Rice and Byproduct Deep Processing School of Food Science and EngineeringCentral South University of Forestry and TechnologyChangsha 410004China State Key Laboratory of Drug Research Drug Discovery and Design CenterShanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China Department of Geriatrics Third Xiangya HospitalCentral South UniversityChangsha 410013China

Multifunctional molecules with both optical signal and pharmacological activity play an important role in drug development,disease diagnosis,and basic theoretical *** N(APN),as a representative tumor biomarker with anti-tumor potential,still lacks a high-precision theranostic probe specifically targeting *** this study,a novel quaternity design strategy for APN theranostic probe was *** proposed strategy utilizes advanced machine learning and molecular dynamics simulations,and cleverly employs the strategy of conformation-induced fluorescence recovery to achieve multi-objective optimization and integration of functional *** this strategy,a unique“Off-On”theranostic probe,ABTP-DPTB,was ingeniously constructed to light up APN through fluorescence restoration,relying on conformation-induced effects and solvent *** from the common diagnostic probes,the intelligent design with non-substrated linkage makes ABTP-DPTB for long-term in-situ *** fabricated probe was used for detecting and inhibiting APN in various environments,with a better in vitro inhibitory than golden-standard drug bestatin.

关键词： Theranostic probe Artificial intelligence Conformational restriction Fluorescence restoration Design strategy

Numerical study of novel OME_(1-6) combustion mechanism and spray combustion at changed ambient environments

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Frontiers in Energy 2024年第4期18卷 483-505页

作者： Frederik WIESMANN Zeyan qiu dong HAN Lukas STRAUβ Sebastian RIEβ Michael WENSING Thomas LAUER Institute of Powertrains and Automotive Technology TU Wien1060 ViennaAustria Key Laboratory for Power Machinery and Engineering of Ministry of Education Shanghai Jiao Tong UniversityShanghai 200240China Professorship for Fluid Systems Technology Friedrich-AlexanderUniversität Erlangen-Nürnberg91058 ErlangenGermany

For a climate-neutral future mobility,the socalled e-fuels can play an essential ***,oxygenated e-fuels containing oxygen in their chemical formula have the additional potential to burn with significantly lower soot *** particular,polyoxymethylene dimethyl ethers or oxymethylene ethers(PODEs or OMEs)do not contain carbon-carbon bonds,prohibiting the production of soot precursors like acetylene(C_(2)H_(2)).These properties make OMEs a highly interesting candidate for future climate-neutral compression-ignition ***,to fully leverage their potential,the auto-ignition process,flame propagation,and mixing regimes of the combustion need to be *** achieve this,efficient oxidation mechanisms suitable for computational fluid dynamics(CFD)calculations must be developed and *** present work aims to highlight the improvements made by developing an adapted oxidation mechanism for OME1-6 and introducing it into a validated spray combustion CFD model for *** simulations were conducted for single-and multi-injection patterns,changing ambient temperatures,and oxygen *** results were validated against high-pressure and high-temperature constantpressure chamber ****-chemiluminescence measurements accomplished the characterization of the auto-ignition *** experiments and simulations were conducted for two different *** improvements concerning the prediction of the ignition delay time were accomplished while also retaining an excellent agreement for the flame lift-off *** spatial zones of high-temperature reaction activity were also affected by the adaption of the reaction *** showed a greater tendency to form OH^(*) radicals within the center of the spray in accordance with the experiments.

关键词： oxygenated fuels reaction kinetics oxidation mechanisms computational fluid dynamics(CFD) oxymethylene ethers(OME) e-fuels multiinjection spray-combustion

Tuning the cross-linked structure of basic poly(ionic liquid)to develop an efficient catalyst for the conversion of vinyl carbonate to dimethyl carbonate

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Chinese Journal of Chemical Engineering 2024年第8期72卷 106-116页

作者： Zhaoyang Qi Shiquan Zhong Huiyun Su Changshen Ye Limei Ren Ting qiu jie Chen College of Chemical Engineering Fuzhou UniversityFuzhou 350108China Department of Chemical Engineering Shijiazhuang UniversityShijiazhuang 050035China Qingyuan Innovation Laboratory Quanzhou 362801China Fuzhou University International Joint Laboratory of Thermochemical Conversion of Biomass Fuzhou UniversityFuzhou 350108China

Dimethyl carbonate(DMC)is a crucial chemical raw material widely used in organic synthesis,lithiumion battery electrolytes,and various other *** current primary industrial process employs a conventional sodium methoxide basic catalyst to produce DMC through the transesterification reaction between vinyl carbonate and ***,the utilization of this catalyst presents several challenges during the process,including equipment corrosion,the generation of solid waste,susceptibility to deactivation,and complexities in separation and *** address these limitations,a series of alkaline poly(ionic liquid)s,i.e.[DVBPIL][PHO],[DVCPIL][PHO],and[TBVPIL][PHO],with different crosslinking degrees and structures,were synthesized through the construction of cross-linked polymeric monomers and *** poly(ionic liquid)s exhibit cross-linked structures and controllable cationic and anionic *** was conducted to investigate the effect of the cross-linking degree and structure on the catalytic performance of transesterification in synthesizing *** was discovered that the appropriate cross-linking degree and structure of the[DVCPIL][PHO]catalyst resulted in a DMC yield of up to 80.6%.Furthermore,this catalyst material exhibited good stability,maintaining its catalytic activity after repeated use five times without significant *** results of this study demonstrate the potential for using alkaline poly(ionic liquid)s as a highly efficient and sustainable alternative to traditional catalysts for the transesterification synthesis of DMC.

关键词： Poly(ionic liquid) Cross-linking degree Dimethyl carbonate production Transesterification reaction Mechanism

Lath-like phases formed at an extremely high temperature in a Mg-RE(RE=rare earth)-Al alloy

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Rare Metals 2024年第8期43卷 3937-3945页

作者： Bo Deng Shu-Hui Lv Qiang Yang dong-Yue Zhao Jun-Yuan Fan Xin qiu School of Materials Science and Engineering Changchun University of Science and TechnologyChangchun 130022China State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China Chongqing Research Institute Changchun University of Science and TechnologyChongqing 401135China

Thermal stable intermetallic particles are important for the heat resistance of magnesium(Mg)*** this work,many lath-like particles formed in α-Mg grains of a Mg-8Gd-3Sm-0.7Al casting alloy when heat-treated at 873 ***-resolution high-angle annular dark field scanning transmission electron microscopy(HAADF-STEM) characterizations indicate that most of them are Mg-containing Al_(2)(Gd,Sm),with the atomic ratio of Mg:Al:(Gd,Sm) being ~1:1:1;a small part of them with relatively wider thickness are long-period stacking ordered(LPSO) phases simultaneously containing both 14H and 18R *** followed common orientation relationships with Mg matrix as those reported in previous *** addition,many Mg laths were observed in the primary blocky Al_(2)(Gd,Sm) phase at grain boundaries,where the atomic ratio of Al:(Gd,Sm) in the Al_(2)(Gd,Sm) matrix was 2:***,density functional theory(DFT) calculations illustrated the detail structure of the re-constructed Mg/Al_(2)RE interface and simultaneously deduced the underlying reason for the re-dissolution of the newly formed Mg-containing Al_(2)(Gd,Sm) plates in α-Mg matrix.

关键词： Magnesium alloy HAADF-STEM Microstructures Intermetallic particles Orientation relationships Interfaces

Effect of Mn content on microstructure and properties of AlCrCuFeMnx high-entropy alloy

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China Foundry 2024年第2期21卷 147-158页

作者： Ning Wang Kai Ma qiu-da Li Yu-dong Yuan Yan-chun Zhao Li Feng School of Materials Science and Engineering Lanzhou University of TechnologyLanzhou 730050China State Key Laboratory of Advanced Processing and Reuse of Nonferrous Metals Lanzhou 730050China CNNC Nuclear Power Operation and Management Co. Ltd.Haiyan 314300ZhejiangChina

AlCrCuFeMnx(x=0,0.5,1,1.5,and 2)high-entropy alloys were prepared using the vacuum arc melting *** microstructure and mechanical properties of AlCrCuFeMnxwere analyzed and tested by XRD,SEM,TEM,nanoindentation,and electronic universal *** results indicate that the AlCrCuFeMnxhigh-entropy alloy exhibits a dendritic structure,consisting of dendrites with a BCC structure,interdendrite regions with an FCC structure,and precipitates with an ordered BCC structure that form within the ***(Mn)has a strong affinity for dendritic,interdendritic,and precipitate structures,allowing it to easily enter these *** an increase in Mn content,the size of the precipitated nanoparticles in the dendritic region initially increases and then ***,the area fraction initially decreases and then ***,the alloy’s strength and wear resistance decrease,while its plasticity *** Al Cr Cu Fe Mn1.5alloy boasts excellent mechanical properties,including a hardness of 360 HV and a wear rate of 2.4×10^(-5)mm^(3)·N^(-1)·mm^(-1).It also exhibits impressive yield strength,compressive strength,and deformation rates of 960 MPa,1,700 MPa,and 27.5%,respectively.

关键词： high-entropy alloys microstructure mechanical properties wear resistance strengthening mechanisms

Novel Cs-Mg-Al mixed oxide with improved mobility of oxygen species for passive NOx adsorption

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Green Energy & Environment 2024年第10期9卷 1581-1591页

作者： Yimeng Yin Chizhong Wang Lei qiu Xing Li Feilin Zhao jie Yu Jinchi Han Huazhen Chang School of Environment and Natural Resources Renmin University of China Department of Earth System Science Tsinghua University

The development of passive NOxadsorbers with cost-benefit and high NOxstorage capacity remains an on-going challenge to after-treatment technologies at lower temperatures associated with cold-start ***,Cs1Mg3Al catalyst prepared by sol±gel method was cyclic tested in NOxstorage under 5 vol%*** 100°C,the NOxstorage capacity (1219μmol g-1) was much higher than that of Pt/Ba O/Al2O3(610μmol g-1).This provided new insights for non-noble metal catalysts in low-temperature passive *** addition of Cs improved the mobility of oxygen species and thus improved the NOxstorage *** XRD,XPS,IR spectra and in situ DRIFTs with NH3probe showed an interaction between CsOxand AlOxsites via oxygen species formed on Cs1Mg3Al *** improved mobility of oxygen species inferred from O2-TPD was consistent with high NOxstorage capacity related to enhanced formation of nitrate and additional nitrite species by ***,the addition of Mg might improve the stability of Cs1Mg3Al by stabilizing surface active oxygen species in cyclic experiments.

关键词： Passive NO x adsorber Low-temperature NO x storage Cesium Oxygen mobility

Clinical risk factors for preterm birth and evaluating maternal psychology in the postpartum period

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World Journal of Psychiatry 2024年第5期14卷 661-669页

作者： Jia-Jun Chen Xue-Jin Chen qiu-Min She jie-Xi Li qiu-Hong Luo Department of Clinical Laboratory Shenzhen Bao’an District Songgang People’s HospitalShenzhen 518000Guangdong ProvinceChina Department of Otolaryngology Head and Neck Surgery Outpatient Shenzhen Children’s HospitalShenzhen 518000Guangdong ProvinceChina Department of Prevention and Health Care Shenzhen Bao’an District Songgang People’s HospitalShenzhen 518000Guangdong ProvinceChina Department of Obstetrics Shenzhen Bao’an District Songgang People’s HospitalShenzhen 518000Guangdong ProvinceChina

BACKGROUND Although the specific pathogenesis of preterm birth(PTB)has not been thoroughly clarified,it is known to be related to various factors,such as pregnancy complications,maternal socioeconomic factors,lifestyle habits,reproductive history,environmental and psychological factors,prenatal care,and nutritional *** has serious implications for newborns and families and is associated with high mortality and ***,the prediction of PTB risk can facilitate early intervention and reduce its resultant adverse *** To analyze the risk factors for PTB to establish a PTB risk prediction model and to assess postpartum anxiety and depression in *** A retrospective analysis of 648 consecutive parturients who delivered at Shenzhen Bao’an District Songgang People’s Hospital between January 2019 and January 2022 was *** to the diagnostic criteria for premature infants,the parturients were divided into a PTB group(n=60)and a full-term(FT)group(n=588).Puerperae were assessed by the Self-rating Anxiety Scale(SAS)and Self rating Depression Scale(SDS),based on which the mothers with anxiety and depression symptoms were screened for further *** factors affecting PTB were analyzed by univariate analysis,and the related risk factors were identified by logistic *** According to univariate analysis,the PTB group was older than the FT group,with a smaller weight change and greater proportions of women who underwent artificial insemination and had gestational diabetes mellitus(P<0.05).In addition,greater proportions of women with reproductive tract infections and greater white blood cell(WBC)counts(P<0.05),shorter cervical lengths in the second trimester and lower neutrophil percentages(P<0.001)were detected in the PTB group than in the FT *** PTB group exhibited higher postpartum SAS and SDS scores than did the FT group(P<0.0001),with a higher number of mothers experiencing anxiety and depress

关键词： Preterm birth Risk factors Postpartum psychological state Risk model Prediction

Effect of Artificial Electric Field Surface by Wave-Driven Triboelectricity on Anti-Bioadhesion for Riser Protection

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China Ocean Engineering 2024年第3期38卷 483-490页

作者： YI Peng qiu Hong-yuan LI Yong CAI Bao-ping Javad MOSTAGHIMI ZHANGWen-jie XIAO Wen-sheng College of Mechanical and Electrical Engineering China University of PetroleumQingdao 266580China CNOOC EnerTech Equipment Technology Co. Ltd.Tianjin 300450China Department of Mechanical&Industrial Engineering University of TorontoToronto ONM5S3G8Canada

Biofouling has been a persistent problem in marine riser system, resulting in energy waste and equipment damage. Inthis study, a kind of water wave-driven contact-mode flexible triboelectric nanogeneration has been prepared byusing graphene-doped PDMS as dielectric friction material. When the graphene content is 2%, the average outputvoltage can reach 46 V under the contact frequency 10 Hz. The flexible triboelectric nanogeneration encapsulationmodule is impinged by water waves to generate alternating microelectric field on the riser surface and destroy theadhesion conditions of microorganisms during the biofilm stage. In the biofouling experiments at different stages, thebiofouling area of the platymonas subcordiformis has been reduced by 53%, 62% and 61%. It provides a new ideafor effective treatment of biofouling of mussels, oysters and barnacles attached to risers.

关键词： wave-drive triboelectric nanogeneration alternating microelectric field anti-biofouling

Monitoring Surface Deformation Using Distributed Scatterers InSAR

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Journal of Geodesy and Geoinformation Science 2024年第1期7卷 42-58页

作者： LI Haocheng dong jie WANG Yi’an LIAO Mingsheng State Key Laboratory of Information Engineering in Surveying Mapping and Remote SensingWuhan UniversityWuhan 430079China School of Remote Sensing and Information Engineering Wuhan UniversityWuhan 430079China

In the past two decades,extensive and in-depth research has been conducted on Time Series InSAR technology with the advancement of high-performance SAR satellites and the accumulation of big SAR *** introduction of distributed scatterers in Distributed Scatterers InSAR(DS-InSAR)has significantly expanded the application scenarios of InSAR geodetic measurement by increasing the number of measurement *** study traces the history of DS-InSAR,presents the definition and characteristics of distributed scatterers,and focuses on exploring the relationships and distinctions among proposed algorithms in two crucial steps:statistically homogeneous pixel selection and phase ***,the latest research progress in this field is tracked and the possible development direction in the future is *** simulation experiments and two real InSAR case studies,the proposed algorithms are compared and verified,and the advantages of DS-InSAR in deformation measurement practice are *** work not only offers insights into current trends and focal points for theoretical research on DS-InSAR but also provides practical cases and guidance for applied research.

关键词： InSAR permanent scatterers distributed scatterers statistically homogeneous pixel selection phase optimization