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Organic skeleton correspondence using part arrangements

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Applied Mathematics(A Journal of Chinese Universities) 2019年第3期34卷 326-339页

作者： LI Shu-hua LIU Xiu-ping CAO Jun-jie wang shi-yao School of Mathematical Sciences Dalian University of Technology

Shape correspondence between semantically similar organic shapes with large shape variations is a difficult problem in shape *** part geometries are no longer similar,we claim that the challenge is to extract and compare prominent shape substructures,which are recurring part arrangements among semantically related *** main premise is that the challenge can be solved more efficiently on curve skeleton graphs of shapes,which provide a concise abstraction of shape geometry and *** of directly searching exponentially many skeleton subgraphs,our method extracts the intrinsic reflectional symmetry axis of the skeleton to guide the generation of subgraphs as part *** any two subgraphs from two skeletons,their orientations are aligned and their pose variations are normalized for ***,the matchings of all subgraph pairs are evaluated and accumulated to the skeletal feature node *** comparison results with the state-of-the-art work show that our method significantly improves the efficiency and accuracy of the semantic correspondence between a variety of shapes.

关键词： shape correspondence skeleton symmetry axis shape substructure

Room-temperature hydrogen adsorption in Pd nanoparticle decorated UiO-66-NH2 via spillover

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Particuology 2024年第10期93卷 309-315页

作者： Jingchuan wang Junhong Luo Yong yao Jiangfeng Song Yan shi Institute of Materials China Academy of Engineering PhysicsJiangyou621908China

To improve room-temperature hydrogen storage, palladium (Pd) nanoparticles were innovatively decorated by carbon bridge onto the amino-group functioned Zr-terephthalate metal-organic framework (MOF) UiO-66 to reduce the diffusion energy barrier and then improve the hydrogen spillover effect. Powder X-ray diffraction shows broad Pd peak and retained UiO-66-NH_(2) integrity after Pd decoration. The hydrogen uptake capacity show that UiO-66-NH_(2)-Pd exhibits best hydrogen storage performance than UiO-66-NH_(2) and pristine UiO-66. The hydrogen up taken in Pd decorated UiO-66 (UiO-66-NH_(2)-1Pd) was close to 4 wt% under 20 MPa at room temperature. Density functional theory (DFT) calculations show that hydrogen adsorption energy of UiO-66-NH_(2)-Pd was −0.5897 eV, which was much lower than that of UiO-66-NH_(2) (−0.3716 eV) and UiO-66 (−0.2975 eV). Ultimately, Pd decorated NH_(2) group functioned UiO-66 enable improve storage capacities through hydrogen spillover under ambient conditions which could satisfy the demand for sustainable energy, especially for the long-term storage energy media.

关键词： Hydrogen storage UiO-66-NH_(2) Pd decorated Spillover

Research on intelligent search-and-secure technology in accelerator hazardous areas based on machine vision

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Nuclear Science and Techniques 2024年第4期35卷 96-107页

作者： Ying-Lin Ma yao wang Hong-Mei shi Hui-Jie Zhang School of Traffic and Transportation Beijing Jiaotong UniversityBeijing 100044China School of Mechanical Electronic and Control EngineeringBeijing Jiaotong UniversityBeijing 100044China Institute of High Energy Physics Chinese Academy of SciencesBeijing 100049China

Prompt radiation emitted during accelerator operation poses a significant health risk,necessitating a thorough search and securing of hazardous areas prior to ***,manual sweep methods are ***,the limitations of manual sweeps have become increasingly evident with the implementation of large-scale *** leveraging advancements in machine vision technology,the automatic identification of stranded personnel in controlled areas through camera imagery presents a viable solution for efficient search and *** the criticality of personal safety for stranded individuals,search and security processes must be sufficiently *** ensure comprehensive coverage,180°camera groups were strategically positioned on both sides of the accelerator tunnel to eliminate blind spots within the monitoring *** YOLOV8 network model was modified to enable the detection of small targets,such as hands and feet,as well as larger targets formed by individuals near the ***,the system incorporates a pedestrian recognition model that detects human body parts,and an information fusion strategy is used to integrate the detected head,hands,and feet with the identified pedestrians as a cohesive *** strategy enhanced the capability of the model to identify pedestrians obstructed by equipment,resulting in a notable improvement in the recall ***,recall rates of 0.915 and 0.82were obtained for Datasets 1 and 2,*** there was a slight decrease in accuracy,it aligned with the intended purpose of the search-and-secure software *** tests conducted within an accelerator tunnel demonstrated the effectiveness of this approach in achieving reliable recognition outcomes.

关键词： Search and secure Machine vision Camera Human body parts recognition Particle accelerator Hazardous area

Very Short-Term Forecasting of Distributed PV Power Using GSTANN

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CSEE Journal of Power and Energy Systems 2024年第4期10卷 1491-1501页

作者： Tiechui yao Jue wang Yangang wang Pei Zhang Haizhou Cao Xuebin Chi Min shi Computer Network Information Center of the Chinese Academy of Sciences Beijing 100190China University of Chinese Academy of Sciences Beijing 100190China School of Electrical Engineering Beijing Jiaotong UniversityBeijing 100044China State Grid Hebei Electric Power Co. Ltd.Shijiazhuang 050000China

Photovoltaic(PV)power forecasting is essential for secure operation of a power *** prediction of PV power can improve new energy consumption capacity,help power system planning,promote development of smart grids,and ultimately support construction of smart energy ***,different from centralized PV power forecasts,three critical challenges are encountered in distributed PV power forecasting:1)lack of on-site meteorological observation,2)leveraging extraneous data to enhance forecasting performance,3)spatial-temporal modelling methods of meteorological information around the distributed PV *** address these issues,we propose a Graph Spatial-Temporal Attention Neural Network(GSTANN)to predict the very short-term power of distributed ***,we use satellite remote sensing data covering a specific geographical area to supplement meteorological information for all PV ***,we apply the graph convolution block to model the non-Euclidean local and global spatial dependence and design an attention mechanism to simultaneously derive temporal and spatial ***,we propose a data fusion module to solve the time misalignment between satellite remote sensing data and surrounding measured on-site data and design a power approximation block to map the conversion from solar irradiance to PV *** conducted with real-world case study datasets demonstrate that the prediction performance of GSTANN outperforms five state-of-the-art baselines.

关键词： Distributed photovoltaic power forecasting graph convolutional networks satellite images spatial-temporal attention

Amide naphthotubes:Biomimetic macrocycles for selective molecular recognition

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Chinese Chemical Letters 2024年第4期35卷 124-131页

作者： Cheng-Da Zhao Huan yao shi-yao Li Fangfang Du Li-Li wang Liu-Pan Yang School of Pharmaceutical Science Postdoctoral Research Station of Basic MedicineHengyang Medical SchoolUniversity of South ChinaHengyang 421001China

Selective molecular recognition in water is routine for bioreceptors,but remains challenging for synthetic *** is principally because noncovalent interactions are usually less efficient in aqueous *** mimicking the cavity feature of bioreceptors,*** Jiang proposed and clarified the concept of“endo-functionalized cavity”.Through situating polar binding sites into a deep hydrophobic cavity,we designed and synthesized several macrocyclic hosts,among which amide naphthotubes are the most *** hosts can selectively recognize various polar molecules including organic micropollutants,drug molecules,and chiral molecules in water by employing the hydrophobic effect and shielded hydrogen *** addition,these biomimetic hosts have been applied in spectroscopic analysis,adsorptive separation and *** this review,we provide an overview of recent advances on amide naphthotubes with special emphasis on the efforts of Jiang's *** are convinced that these biomimetic macrocycles will make further contributions to supramolecular chemistry and beyond.

关键词： Molecular recognition Supramolecular chemistry Amide naphthotube Endo-functionalized cavity Biomimetic macrocycle

Growth kinetics of titanium carbide coating by molten salt synthesis process on graphite sheet surface

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International Journal of Minerals,Metallurgy and Materials 2024年第8期31卷 1858-1864页

作者： Xiaoyu shi Chongxiao Guo Jiamiao Ni Songsong yao Liqiang wang Yue Liu Tongxiang Fan State Key Lab of Metal Matrix Composites School of Materials Science and EngineeringShanghai Jiao Tong UniversityShanghai 200240China

The synthesis of carbide coatings on graphite substrates using molten salt synthesis(MSS),has garnered significant interest due to its cost-effective *** study investigates the reaction process and growth kinetics involved in MSS,shedding light on key aspects of the *** involvement of Ti powder through liquid-phase mass transfer is revealed,where the diffusion distance and quantity of Ti powder play a crucial role in determining the reaction rate by influencing the C content gradient on both sides of the ***,the growth kinetics of the carbide coating are predominantly governed by the diffusion behavior of C within the carbide layer,rather than the chemical reaction *** analyze the kinetics,the thickness of the carbide layer is measured with respect to heat treatment time and temperature,unveiling a parabolic relationship within the temperature range of 700-1300℃.The estimated activation energy for the reaction is determined to be 179283 J·mol^(-1).These findings offer valuable insights into the synthesis of carbide coatings via MSS,facilitating their optimization and enhancing our understanding of their growth mechanisms and properties for various applications.

关键词： titanium carbide graphite molten salt kinetic analysis

A low-melting-point metal doping strategy for the synthesis of small-sized intermetallic Pt_(5)Ce fuel cell catalysts

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Nano Research 2024年第9期17卷 8112-8118页

作者： Zi-Jun Zou shi-Yi Yin yao Tang Sheng-Liang Zhong Lei wang shi-Long Xu Hai-Wei Liang College of Chemistry and Chemical Engineering Jiangxi Normal UniversityNanchang 330022China Department of Chemistry University of Science and Technology of ChinaHefei 230026China School of Materials and Chemical Engineering Anhui Jianzhu UniversityHefei 230601China

Carbon-supported platinum-lanthanum(Pt-Ln)intermetallic compound(IMC)nanoparticles with high activity and robust stability have been demonstrated as promising cathode catalysts for proton-exchange membrane fuel ***,the preparation of Pt-Ln IMC catalysts needs high-temperature annealing treatment that inevitably causes nanoparticle sintering,resulting in significant reduction of the electrochemical surface area and mass-based ***,we prepare small-sized M-doped Pt_(5)Ce(M=Ga,Cd,and Sb)IMCs catalysts via a low-melting-point metal doping *** speculate that the doping of low-melting-point metals can facilitate the generation of vacancies in the crystal lattice through thermal activation and thus reduce the kinetic barriers for the formation of intermetallic Pt_(5)Ce *** prepared Ga-doped Pt_(5)Ce catalyst exhibits a higher electrochemical active surface area(81 m^(2)·gPt^(-1))and a larger mass activity(0.45 A·mgPt^(-1)at 0.9 V)over the undoped Pt_(5)Ce and commercial Pt/C *** the membrane electrode assembly test,the Ga-doped Pt_(5)Ce cathode delivers a power density of 0.98 W·cm^(-2)at 0.67 V,along with a voltage loss of only 27 mV at 0.8 A·cm^(-2)at the end of accelerated stability test.

关键词： P5Ce low-melting-point metal small-sized intermetallic compound catalysis fuel cells

A novel integrated microfluidic chip for on-demand electrostatic droplet charging and sorting

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Bio-Design and Manufacturing 2024年第1期7卷 31-42页

作者： Jinhui yao Chunhua He Jianxin wang Canfeng Yang Ye Jiang Zhiyong Liu Guanglan Liao Tielin shi State Key Laboratory of Intelligent Manufacturing Equipment and Technology Huazhong University of Science and TechnologyWuhan 430074China

On-demand droplet sorting is extensively applied for the efficient manipulation and genome-wide analysis of individual ***,state-of-the-art microfluidic chips for droplet sorting still suffer from low sorting speeds,sample loss,and labor-intensive preparation ***,we demonstrate the development of a novel microfluidic chip that integrates droplet generation,on-demand electrostatic droplet charging,and high-throughput *** charging electrode is a copper wire buried above the nozzle of the microchannel,and the deflecting electrode is the phosphate buffered saline in the microchannel,which greatly simplifies the structure and fabrication process of the ***,this chip is capable of high-frequency droplet generation and sorting,with a frequency of 11.757 kHz in the drop *** chip completes the selective charging process via electrostatic induction during droplet ***-demand charged microdroplets can arbitrarilymove to specific exit channels in a three-dimensional(3D)-deflected electric field,which can be controlled according to user requirements,and the flux of droplet deflection is thereby significantly ***,a lossless modification strategy is presented to improve the accuracy of droplet deflection or harvest rate from 97.49% to 99.38% by monitoring the frequency of droplet generation in real time and feeding it back to the charging *** chip has great potential for quantitative processing and analysis of single cells for elucidating cell-to-cell variations.

关键词： Copper wire Droplet generation Droplet sorting Microfluidic chips On-demand charging

Ultra-highly selective recognition of nucleosides over nucleotides by rational modification of tetralactam macrocycle and its application in enzyme assay

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Chinese Chemical Letters 2024年第6期35卷 274-278页

作者： Huan yao Jian Qin Yan-Fang wang Song-Meng wang Liu-Huan Yi shi-yao Li Fangfang Du Liu-Pan Yang Li-Li wang School of Pharmaceutical Science Postdoctoral Research Station of Basic MedicineHengyang Medical SchoolUniversity of South ChinaHengyang 421001China Department of Chemistry Southern University of Science and TechnologyShenzhen 518055China

Artificial macrocycle with high binding selectivity in water is often challenging but urgently needed in various research and application ***,we report a new water-soluble biomimetic tetralactam macrocycle and realize the ultra-high selectivity to nucleosides over corresponding monophosphate nucleotides by rational *** introduction of charged groups at the periphery of endofunctionalized cavity makes the selectivity(guanosine to guanosine 5-monophosphate)increase remarkably from 100 to *** on the ultra-high selectivity of biomimetic tetralactam macrocycle,the sensitive CD73 enzyme activity assay was then achieved through product-selective fluorescence indicator displacement ***,the capability of the proposed method for inhibitor screening was successfully displayed.

关键词： Rational modification Biomimetic macrocycle Ultra-high selectivity Enzyme assay