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Recent breakthrough in AI-driven materials science:tech giants introduce groundbreaking models

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Materials Futures 2024年第2期3卷 170-174页

作者： Miao liu sheng Meng Institute of Physics Chinese Academy of SciencesBeijing 100190People’s Republic of China Songshan Lake Materials Laboratory DongguanGuangdong 523808People’s Republic of China

A close look at Google’s GNoME inorganic materials dataset(Merchant et al 2023 Nature 62480–85),and 11 things you would like to know.

关键词： AI GNoME dataset AI+materials science

An analytical transient coal permeability model:Sorption non-equilibrium index-based swelling switch

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第4期16卷 1175-1191页

作者： Xingxing liu Jishan liu Liang Chen Jinchang sheng Huimin Wang College of Civil and Transportation Engineering Hohai UniversityNanjing210098China School of Engineering The University of Western Australia35 Stirling HighwayCrawleyWA6009Australia College of Water Conservancy and Hydropower Engineering Hohai UniversityNanjing210098China

Long-term permeability experiments have indicated that sorption-induced swelling can switch from internal to bulk depending on the evolutive sorption ***,this sorption swelling switch mechanism has not been considered in current analytical permeability *** study introduces a normalized sorption non-equilibrium index(SNEI)to characterize the sorption status,quantify the dynamical variations of matrix swelling accumulation and internal swelling partition,and formulate the sorption swelling switch *** incorporation of this index into the extended total effective stress concept leads to an analytical transient coal permeability *** results show that the sorption swelling switch itself results in the permeability switch under stress-constrained conditions,while the confined bulk swelling suppresses the permeability recovery to the continuous reduction under displacement-constrained *** verifications show that current experimental observations correspond to the early stages of the transient process,and they could be extended to the whole process with these *** study demonstrates the importance of the sorption swelling switch in determining permeability evolution using simple boundary *** provides new insights into experimentally revealing the sorption swelling switch in the future,and underscores the requirement of a rigorous model for complex coupled processes in large-scale coal seams.

关键词： Coal permeability Sorption swelling switch Sorption non-equilibrium Boundary conditions

Accelerating H^(*)desorption of hollow Mo_(2)C nanoreactor via in-situ grown carbon dots for electrocatalytic hydrogen evolution

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Journal of Energy Chemistry 2024年第9期96卷 464-471页

作者： Mengmeng liu Yuanyuan Jiang Zhuwei Cao Lulu liu Hong Chen sheng Ye School of Materials and Chemistry Anhui Agricultural UniversityHefei 230036AnhuiChina

Molybdenum carbide(Mo_(2)C)is a promising non-noble metal electrocatalyst with electronic structures similar to Pt for hydrogen evolution reaction(HER).However,strong H^(*)adsorption at the Mo sites hinders the improvement of HER ***,we synthesized monodisperse hollow Mo_(2)C nanoreactors,in which the carbon dots(CD)were in situ formed onto the surface of Mo_(2)C through carburization *** to finite element simulation and analysis,the CD@Mo_(2)C possesses better mesoscale diffusion properties than Mo_(2)C *** optimized CD@Mo_(2)C nanoreactor demonstrates superior HER performance in alkaline electrolyte with a low overpotential of 57 mV at 10 mA cm^(−2),which is better than most Mo_(2)C-based ***,CD@Mo_(2)C exhibits excellent electrochemical stability during 240 h,confirmed by operando Raman and X-ray diffraction(XRD).Density functional theory(DFT)calculations show that carbon dots cause the d-band center of CD@Mo_(2)C to shift away from Fermi level,promoting water dissociation and the desorption of H^(*).This study provides a reasonable strategy towards high-activity Mo-based HER eletrocatalysts by modulating the strength of Mo–H bonds.

关键词： Mo_(2)C nanoreactor Carbon dots H^(*)desorption Electrocatalytic hydrogen evolution

Adaptive Observer-Based Finite-Time Fault Tolerant Control for Non-Strict Feedback Systems

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Journal of Systems Science & Complexity 2024年第4期37卷 1526-1544页

作者： sheng Ning liu Yang CHI Ronghu AI Zidong College of Automation and Electronic Engineering Qingdao University of Science and TechnologyQingdao 266042China

This paper considers the adaptive finite-time control and observer design method for a class of non-strict feedback systems with unmeasurable states,unknown nonlinear dynamics and actuator *** this paper,an observer is proposed to estimate the unmeasurable states in finite-time based on adaptive technique and neural networks,while the actuator faults are not *** filter is used to solve the computational explosion and singularity problems caused by the traditional backstepping and non-strict feedback structure,*** the fault efficiency indicators in real systems are not available,two-layer neural networks are adopted,where the first network is to estimate the unknown nonlinearities of systems and the second one is to estimate fault efficiency indicators and unknown nonlinear *** proposed scheme guarantees that states are bounded through stability ***,two experiments including a numerical example and a spring-mass-damper system are given to verify the effectiveness of the proposed method.

关键词： Command filter fault tolerant control finite-time control non-strict systems two-layer neural networks

Stable hydrogen-bonded organic frameworks and their photo-and electro-responses

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Nano Research 2024年第8期17卷 7675-7699页

作者： Ying Hou Xin-Song Huang sheng-Hao Gong Chen liu Yangyang liu Tian-Fu liu State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China University of Chinese Academy of Sciences Beijing 100049China Department of Chemistry and Biochemistry California State UniversityLos AngelesCalifornia 90032USA College of Chemistry and Materials Science Fujian Normal UniversityFuzhou 350007China

Hydrogen-bonded organic frameworks(HOFs)are a recent class of porous materials that have garnered considerable research interest owing to their distinctive *** can be constructed through judicious selection of H-bonding motifs,which are further enforced by other weak intermolecular interactions such asπ–πstacking,van der Waals forces,and framework *** advantage of these interactions,we can expand the functional field of HOFs by introducing active ***,researchers have made substantial advancements in using HOFs for chemical sensing,catalysis,proton conduction,biological applications,and *** low bonding energy of H-bonds allows for precise control over the concentration of ligands in solvents,forming diverse HOF *** varied structures offer significant advantages for producing HOFs with photo-responsive and electro-responsive ***,the presence of H-bonds in HOFs results in their inherent lower stability compared to metal-organic frameworks(MOFs)and covalent-organic frameworks(COFs)formed via coordination and covalent bonds,*** a result,the pursuit of stable and innovative HOF materials with novel functional sites remains an ongoing *** review provides an overview of recent research progress in the development of new strategies for stable HOF synthesis and applications of HOFs with stimuli-responsive *** first classified all synthetic methods reported to date and discussed the stable HOFs synthesized,as well as their unique properties and *** addition,we summarized the applications of HOFs utilizing their synergistic responses to external stimuli,including photo,electrical,pressure,and chemical *** systematically reviewed stable HOF synthesis and applications,which may lead to a deeper understanding of the structure–activity relationship for these materials and guide future HOF design.

关键词： stable hydrogen-bonded organic frameworks(HOFs) photo-response electro-response photoelectric synergistic response

Experimental,Numerical,and Analytical Studies on the Bending of Mechanically Lined Pipe

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China Ocean Engineering 2024年第2期38卷 221-232页

作者： WEI Wen-bin YUAN Lin ZHOU Jia-sheng liu Zheng State Key Laboratory of Hydraulic Engineering Simulation and Safety Tianjin UniversityTianjin 300072China School of Civil Engineering Tianjin UniversityTianjin 300072China School of Mechanical Engineering Tianjin UniversityTianjin 300072China

Mechanically lined pipe(MLP)is often used for offshore oil and gas transport because of its low cost and corrosion *** installation and operation,the pipe may undergo severe bending deformation,which causes the liner to separate from the outer pipe and buckles,affecting the stability of the whole *** this paper,the buckling response of MLP subjected to bending is investigated to clarify its bending characteristics by employing both experiments,numerical simulation,as theoretical *** types of MLPs were manufactured with GB 45 carbon steel(SLP)and Al 6061(ALP)used as the outer pipe material,*** hydraulic expansion and bending experiments of small-scale MLPs are *** addition to the ovalized shape of the cross-section for the SLP specimens,the copper liner was found to wrinkle on the compressive *** contrast,the liner of ALP remains intact without developing any wrinkling and collapse *** addition,a dedicated numerical framework and theoretical models were also *** was found both the manufacturing and bending responses of the MLP can be well reproduced,and the predicted maximum moment and critical curvatures are in good agreement with the experimental results.

关键词： lined pipe bending nonlinear ring theory buckling plasticity

Hydrodynamics and OCM reaction performance in a bubbling fluidized bed reactor and a riser reactor

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Particuology 2024年第3期86卷 188-204页

作者： Min Cai Shuangzhu Kong sheng Chen Mengxi liu Chunxi Lu State Key Laboratory of Heavy Oil Processing China University of PetroleumBeijing102249China China Special Equipment Inspection and Research Institute Beijing102249China

The reasonable reactor design is of great importance for increasing the C_(2) yield(C2H4 and C2H6)of the oxidative coupling of methane(OCM),and the OCM reactor should remove the heat released in reactions quickly and efficiently and minimize the consecutive reaction of ethylene to carbon *** fluidized bed reactor is characterized by excellent heat transfer,superior mass transport,and large handling capacity,while fewer studies focused on large-scale fluidized bed reactors for the OCM ***,large cold-model experiments and computational fluid dynamics simulations were conducted to investigate hydrodynamics and the OCM reaction performance in a large-scale bubbling fluidized bed(BFB)and a large-scale *** the BFB reactor,consecutive reactions of ethylene are acute because of the strong gas back-mixing,high solids holdup,and non-uniform solids *** the consecutive reactions of ethylene are negligible due to the plug flow structure and low solids holdup in the riser ***,both reactors can achieve isothermal operation for the OCM *** C_(2) selectivity of 45.4% and C_(2) yield of 21.1% are obtained in the riser reactor,increasing by 20.3% and 5.8% individually than that in the BFB *** study provides useful information and reference to the OCM reactor designandcommercialization.

关键词： Oxidative coupling of methane Bubbling fluidized bed reactor Riser reactor Hydrodynamics Isothermal operation

Regression Method for Rail Fastener Tightness Based on Center-Line Projection Distance Feature and Neural Network

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Chinese Journal of Mechanical Engineering 2024年第2期37卷 356-371页

作者： Yuanhang Wang Duxin liu sheng Guo Yifan Wu Jing liu Wei Li Hongjie Wang Robotics Research Center School of MechanicalElectronic and Control EngineeringBeijing Jiaotong UniversityBeijing 100044China China Construction Industrial&Energy Engineering Group Co. Ltd.Nanjing 210023China

In the railway system,fasteners have the functions of damping,maintaining the track distance,and adjusting the track ***,routine maintenance and inspection of fasteners are important to ensure the safe operation of track ***,assessment methods for fastener tightness include manual observation,acoustic wave detection,and image *** are limitations such as low accuracy and efficiency,easy interference and misjudgment,and a lack of accurate,stable,and fast detection *** at the small deformation characteristics and large elastic change of fasteners from full loosening to full tightening,this study proposes high-precision surface-structured light technology for fastener detection and fastener deformation feature extraction based on the center-line projection distance and a fastener tightness regression method based on neural ***,the method uses a 3D camera to obtain a fastener point cloud and then segments the elastic rod area based on the iterative closest point algorithm *** component analysis is used to calculate the normal vector of the segmented elastic rod surface and extract the point on the centerline of the elastic *** point is projected onto the upper surface of the bolt to calculate the projection ***,the mapping relationship between the projection distance sequence and fastener tightness is established,and the influence of each parameter on the fastener tightness prediction is ***,by setting up a fastener detection scene in the track experimental base,collecting data,and completing the algorithm verification,the results showed that the deviation between the fastener tightness regression value obtained after the algorithm processing and the actual measured value RMSE was 0.2196 mm,which significantly improved the effect compared with other tightness detection methods,and realized an effective fastener tightness regression.

关键词： Railway system Fasteners Tightness inspection Neural network regression 3D point cloud processing

Nitrogen-doped carbon dots as photocatalysts for organic synthesis:Effect of nitrogen content on catalytic activity

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Nano Research 2024年第6期17卷 4825-4833页

作者： Kai-Kai Niu Chao-Qun Ma Rui-Zhi Dong Hui liu sheng-sheng Yu Ling-Bao Xing School of Chemistry and Chemical Engineering Shandong University of TechnologyZibo 255000China

Regulating the doping of carbon dots(CDs)and the generation of reactive oxygen species(ROS)is essential to selectively control their application in photocatalytic organic *** study successfully synthesized five newly developed nitrogen-doped carbon dots(CDs 1-5)with varying nitrogen content,which have the ability to generate ROS when exposed to light radiation,specifically superoxide anion radicals(O_(2)•-)and singlet oxygen(^(1)O_(2)).The utilization of the aforementioned nitrogen-doped CDs as photocatalysts enables the realization of their potential in facilitating efficient photocatalytic organic ***,it was observed that the photocatalytic efficiency exhibited a gradual decrease when the nitrogen content in the CDs *** order to provide more evidence for this claim,we employed a set of five CDs in the context of photocatalytic dehalogenation ofα-bromoacetophenone,photocatalytic oxidative coupling reaction of amines to imines,photooxidation reaction of sulfides to sulfoxides,and cross-dehydrogenation coupling(CDC)reaction,in which it was further observed that there was a steady decrease in the yields of photocatalytic organic reactions as the nitrogen content in CDs ***,CDs 1 exhibited the best photocatalytic efficiency,thereby reinforcing the hypothesis that a higher nitrogen content corresponds to a decreased catalytic *** study not only investigates the impact of the nitrogen content on the catalytic performance of CDs,but also offers valuable insights for the future utilization of CDs for photocatalytic organic reactions in water.

关键词： carbon dots nitrogen-doped reactive oxygen species photocatalysis