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p-d Orbital Hybridization Engineered Single-Atom Catalyst for Electrocatalytic Ammonia Synthesis

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Energy & Environmental Materials 2024年第2期7卷 119-125页

作者： Jingkun yu Xue Yong Siyu lu Green Catalysis Center and College of ChemistryZhengzhou UniversityZhengzhou 450001China Department of Chemistry University of SheffieldSheffieldS37HFUK

The rational design of metal single-atom catalysts(SACs)for electrochemical nitrogen reduction reaction(NRR)is ***-dimensional metal-organic frameworks(2DMOFs)is a unique class of promising *** to now,the roles of individual metals,coordination atoms,and their synergy effect on the electroanalytic performance remain ***,in this work,a series of 2DMOFs with different metals and coordinating atoms are systematically investigated as electrocatalysts for ammonia synthesis using density functional theory *** a specific metal,a proper metal-intermediate atoms p-d orbital hybridization interaction strength is found to be a key indicator for their NRR catalytic *** hybridization interaction strength can be quantitatively described with the p-/d-band center energy difference(Δd-p),which is found to be a sufficient descriptor for both the p-d hybridization strength and the NRR *** maximum free energy change(ΔG_(max))andΔd-p have a volcanic relationship with OsC_(4)(Se)_(4)located at the apex of the volcanic curve,showing the best NRR *** asymmetrical coordination environment could regulate the band structure subtly in terms of band overlap and *** work may shed new light on the application of orbital engineering in electrocatalytic NRR activity and especially promotes the rational design for SACs.

关键词： first-principle calculations Nitrogen reduction p-d orbital hybridization single-atom catalysts

Supramolecular Biomaterials for Cancer Immunotherapy

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Research 2024年第2期2023卷 491-509页

作者： Huan Liang Qingqing lu Jie Yang Guocan yu College of Science Nanjing Forestry UniversityNanjing 210037P.R.China Key Laboratory of Bioorganic Phosphorus Chemistry&Chemical Biology Department of ChemistryTsinghua UniversityBeijing 100084P.R.China

Cancer immunotherapy has achieved tremendous successful clinical results and obtained historic victories in tumor ***,great limitations associated with feeble immune responses and serious adverse effects still cannot be neglected due to the complicated multifactorial etiology and pathologic microenvironment in *** rapid development of nanomedical science and material science has facilitated the advanced progress of engineering biomaterials to tackle critical *** supramolecular biomaterials with flexible and modular structures have exhibited unparalleled advantages of high cargo-loading efficiency,excellent biocompatibility,and diversiform immunomodulatory activity,thereby providing a powerful weapon for cancer *** past decades,supramolecular biomaterials were extensively explored as versatile delivery platforms for immunotherapeutic agents or designed to interact with the key moleculars in immune system in a precise and controllable *** this review,we focused on the crucial role of supramolecular biomaterials in the modulation of pivotal steps during tumor immunotherapy,including antigen delivery and presentation,T lymphocyte activation,tumor-associated macrophage elimination and repolarization,and myeloid-derived suppressor cell *** on extensive research,we explored the current limitations and development prospects of supramolecular biomaterials in cancer immunotherapy.

关键词： biomaterials limitations thereby

Simulation of nanofluid natural convection based on single-particle hydrodynamics in energy-conserving dissipative particle dynamics(eDPD)

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Applied Mathematics and Mechanics(English Edition) 2024年第8期45卷 1429-1446页

作者： Wei lu Shuo CHEN Zhiyuan yu Jiayi ZHAO School of Aerospace Engineering and Applied Mechanics Tongji UniversityShanghai 200092China Shanghai Key Laboratory of Vehicle Aerodynamics and Vehicle Thermal Management Systems Tongji UniversityShanghai 201804China School of Energy and Power Engineering University of Shanghai for Science and TechnologyShanghai 200093China

In the present study,the nanofliud natural convection is investigated by the energy-conserving dissipative particle dynamics(eDPD)method,where the nanoparticles are considered at the single-particle *** thermal expansion coefficientβand the viscosityμof the simulated system containing nanoparticles are calculated and found to be in close alignment with the previous simulation *** single-particle hydrodynamics in e DPD enables simulations of nanofluid natural convection with higher Rayleigh numbers and greater nanoparticle volume ***,this approach is utilized to simulate the nanoparticle distribution during the enhanced heat transfer process in the nanofluid natural *** localized aggregation of nanoparticles enhances the heat transfer performance of the nanofluid under specific Rayleigh numbers and nanoparticles volume fractions.

关键词： single-particle hydrodynamics energy-conserving dissipative particle dynamics(eDPD) nanoparticle nanofluid heat transfer

pH- and near-infrared light-responsive,biomimetic hydrogels from aqueous dispersions of carbon nanotubes

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Nano Research 2024年第4期17卷 3120-3129页

作者： lulin Hu Xinxin yu Jingcheng Hao lu Xu Shandong Laboratory of Yantai Advanced Materials and Green Manufacturing Yantai 264000China State Key Laboratory of Solid lubrication Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China Yantai Center for Food and Drug Control Yantai 264000China Key Laboratory of Colloid and Interface Chemistry&Key Laboratory of Special Aggregated Materials Shandong UniversityJinan 250100China

Owing to their low flexibility,poor processability and a lack of responsiveness,inorganic materials are usually non-ideal for constructing a living ***,to date,lifelike materials with structural hierarchies and adaptive properties usually rely on light and soft organic molecules,although few exceptions have been acquired using two-dimensional(2D)inorganic ***,with a systematic study on the gelation behavior of carbon-based 0D quantum dots,1D nanotubes,and 3D fullerenes,we find that acidified 1D carbon nanotubes(CNTs)can serve as an alternative building block for fabricating purely inorganic biomimetic soft *** as-prepared CNT gels exhibit not only a pH-or photothermal-triggered mechanical and tribological adaptivity,which allows them to simulate the behavior of sea cucumbers,peacock mantis shrimps,and mammalian muscles or cortical bones,but also a unique damping property that is similar to spider’s cuticular *** high elasticity,effective lubrication,excellent biocompatibility,and controllable friction and wear also allow them to function as a new type of smart lubricants,whose tribological properties can be regulated either by its internal pH changes or spatiotemporally by near-infrared(NIR)light irradiations,free of any toxic and flammable base oils or additives.

关键词： biomimetic hydrogels carbon nanotubes(CNTs) mechanical and tribological adaptivity pH-and near-infrared(NIR)light responsiveness switchable lubrication

Gene expression profile of peripheral blood in colorectal cancer

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World Journal of Gastroenterology 2014年第39期20卷 14463-14471页

作者： yu-Tien Chang Chi-Shuan Huang Chung-Tay Yao Sui-lung Su Harn-Jing Terng Hsiu-Ling Chou yu-Ching Chou Kang-Hua Chen yun-Wen Shih chian-yu lu Ching-Huang Lai Chen-En Jian Chiao-Huang Lin Chien-Ting Chen Yi-Syuan Wu Ke-Shin Lin Thomas Wetter Chi-Wen Chang Chi-Ming Chu Division of Biomedical Statistics and Informatics School of Public Health National Defense Medical Center Division of Colorectal Surgery Cheng Hsin Rehabilitation Medical Center Department of Surgery Cathay General Hospital Department of Epidemiology School of Public Health National Defense Medical Center Advpharma Inc. Department of Nursing Far Eastern Memorial Hospital and Oriental Institute of Technology Department of Nursing School of Medicine Chang Gung University Air Force Combatant Command National Defense Ministry Institute of Medical Biometry and Informatics Heidelberg University Germany Department of Biomedical Informatics and Medical Education University of Washington Seattle United States

AIM: Optimal molecular markers for detecting colorectal cancer (CRC) in a blood-based assay were evaluated.

关键词： Colorectal cancer Gene expression Microarray Internet

Construction technology for deep tunnels crossing superhigh-temperature fault zones with high water surges

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Frontiers of Structural and Civil Engineering 2024年第8期18卷 1267-1280页

作者： Yong ZHAO Tingyu ZHU Li yu Ming lu Sichuan–Xizang Railway Co. Ltd.Linzhi 860000China School of Civil Engineering Southwest Jiaotong UniversityChengdu 610036China

The harsh environment in tunnels with high geothermal temperatures and humidity can adversely impact machinery,personnel,and *** main causes of specific problems are the unknown mechanisms of local geothermal formation,inappropriate temperature control measures,and insufficient systematic *** this study,three work sections relating to a high geothermal tunnel are:the tunnel face,middle-of-tunnel section,and outside-oftunnel section.A cooling strategy is proposed to offer technical support in achieving comprehensive cooling,overall as well as for each of the ***,a comprehensive geological survey explores the mechanism and exact location of the heat ***,grouting and centralized drainage measures are used to control the heat release of hot *** ventilation,ice chillers and other applicable measures are used to control the ambient ***,a monitoring and early warning system is established to prevent *** cooling strategy has been applied in the field with good results.

关键词： high geothermal tunnels cooling strategy comprehensive cooling measures safety and security

Intelligent geochemical interpretation of mass chromatograms:Based on convolution neural network

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Petroleum Science 2024年第2期21卷 752-764页

作者： Kai-Ming Su Jun-Gang lu Jian yu Zi-Xing lu Shi-Jia Chen Hubei Key Laboratory of Petroleum Geochemistry and Environment Wuhan430100HubeiChina College of Resources and Environment Yangtze UniversityWuhan430100HubeiChina School of Geoscience and Technology Southwest Petroleum UniversityChengdu610500SichuanChina Changqing Oilfield Company PetroChinaXi'an710021ShaanxiChina

Gas chromatography-mass spectrometry(GC-MS)is an extremely important analytical technique that is widely used in organic *** is the only approach to capture biomarker features of organic matter and provides the key evidence for oil-source correlation and thermal maturity ***,the conventional way of processing and interpreting the mass chromatogram is both timeconsuming and labor-intensive,which increases the research cost and restrains extensive applications of this *** overcome this limitation,a correlation model is developed based on the convolution neural network(CNN)to link the mass chromatogram and biomarker features of samples from the Triassic Yanchang Formation,Ordos Basin,*** this way,the mass chromatogram can be automatically *** research first performs dimensionality reduction for 15 biomarker parameters via the factor analysis and then quantifies the biomarker features using two indexes(*** and PMI)that represent the organic matter thermal maturity and parent material type,***,training,interpretation,and validation are performed multiple times using different CNN models to optimize the model structure and hyper-parameter setting,with the mass chromatogram used as the input and the obtained MI and PMI values for supervision(label).The optimized model presents high accuracy in automatically interpreting the mass chromatogram,with R2values typically above 0.85 and0.80 for the thermal maturity and parent material interpretation results,*** significance of this research is twofold:(i)developing an efficient technique for geochemical research;(ii)more importantly,demonstrating the potential of artificial intelligence in organic geochemistry and providing vital references for future related studies.

关键词： Organic geochemistry Biomarker Mass chromatographic analysis Automated interpretation Convolution neural network Machine learning

Advancement in porphyrin/phthalocyanine compounds-based perovskite solar cells

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High-Volume Mineral Admixtures Cement: The Effects of Particle Size Distribution

结构化学 2024年第3期43卷 55-66页

作者： Chen lu Zefeng yu Jing Cao State Key Laboratory of Applied Organic Chemistry Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu ProvinceCollege of Chemistry and Chemical EngineeringLanzhou UniversityLanzhou730000PR China

Porphyrin and phthalocyanine compounds belong to a class of large and aromatic macrocyclic *** to their unique structures and electronic properties,they have found widespread applications in optoelectronic *** recent years,the doping of porphyrins and phthalocyanines into perovskite solar cells(PSCs)has emerged as an effective strategy to enhance device performance and *** doping strategy enables the modulation of perovskite film crystallization and surface defects,thereby improving charge transfer and enhancing the photo-conversion *** sensitizers,porphyrins and phthalocyanines absorb light in the visible and near-infrared spectral ranges,providing an advantage to the light absorption characteristics of ***,their roles in interface modification and defect repair contribute to the long-term stability of the *** central metal of porphyrin can also adsorb ions and prevent the migration of harmful *** review summarizes the recent progress in the research on porphyrin and phthalocyanine-doped PSCs,empha-sizing their potential value in enhancing optoelectronic performance,increasing stability and expanding the application scope of these devices.

关键词： Porphyrin Phthalocyanine Charge transport Interfacial chemistry Perovskite solar cells

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Journal of Wuhan University of Technology(Materials Science) 2024年第1期39卷 102-108页

作者：黄启珉 WANG Kun lu Jiping yu Jianping SHENG Zhenhua 杨露 State Key Laboratory of Silicate Materials for Architectures Wuhan University of TechnologyWuhan 430070China School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China Fujian Jinniu Cement Co. LtdSanming 353300China

The effects of high-volume slag-fly ash cement with different particle sizes on hydration degree,microstructure and mechanical properties were systematically studied,by means of laser particle size(DLS),X-ray diffraction (XRD),comprehensive thermal analysis (TG-DTA),scanning electron microscopy(SEM) and mechanical properties *** results show that suitable particle size distribution of cementitious material has significantly promoting effects on hydration reaction rate and mechanical *** with slag without further grinding,the slag after ball milling for 4 h has an obvious improvement in reactivity,which also provides a faster hydration rate and higher compressive strength for the cementitious *** the slag milled for 1 and 4 h is mixed at a mass ratio of 2:1 (i e,slag with D_(50) of 7.4μm and average size of 9.9μm,and slag with D_(50) value of 2.6μm and average size of 5.3μm),and a certain amount of fly ash is added in,the most obvious improvement of compressive strength of cement is achieved.

关键词： ultrafine slag microstructure compressive strength particle size