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Machine learning aided investigation on the structure-performance correlation of MOF for membrane-based he/H2 separation

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Green Chemical Engineering 2024年第4期5卷 526-532页

作者： Shitong zhang Yanjing he Zhengqing zhang Chongli Zhong State Key Laboratory of Separation Membranes and Membrane Processes Tiangong University School of Chemical Engineering and Technology Tiangong University School of Textile Science and Engineering Tiangong University

The separation of he/H2using membrane technology has gained significant interest in the field of he extraction from natural gas. One of the greatest challenges associated with this process is the extremely close kinetic diameters of the two gas molecules, resulting in low membrane selectivity. In this study, we investigated the structure-performance relationship of metal-organic framework（MOF） membranes for he/H2separation through molecular simulations and machine learning approaches. By conducting molecular simulations, we identified the potential MOF membranes with high separation performance from the Computation-Ready Experimental（Co RE）MOF database, and the diffusion-dominated mechanism was further elucidated. Moreover, random forest（RF）-based machine learning models were established to identify the crucial factors influencing the he/H2separation performance of MOF membranes. The pore limiting diameter（PLD） and void fraction（φ）, are revealed as the most important physical features for determining the membrane selectivity and he permeability, respectively. Additionally, density functional theory（DFT） calculations were carried out to validate the molecular simulation results and suggested that the electronegative atoms on the pore surfaces can enhance the diffusion-based separation of he/H2, which is critical for improving the membrane selectivities of he/H2. This study offers useful insights for designing and developing novel MOF membranes for the separation of he/H2at the molecular level.

关键词： he/H 2 Membrane separation Molecular simulation Machine learning DFT calculation

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Effect of geometry simplification and boundary condition specification on flow field and aerodynamic noise in the train head and bogie region of high-speed trains

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Journal of Zhejiang University-Science A(Applied Physics & Engineering) 2024年第9期25卷 716-731页

作者： Jiawei SHI Yuan he Jiye zhang Tian LI State Key Laboratory of Rail Transit Vehicle System Southwest Jiaotong UniversityChengdu 610031China Institute of Sound and Vibration Research Faculty of Engineering and Physical SciencesUniversity of SouthamptonSouthampton SO171BJUK

The purpose of this study is to determine a suitable modeling method to make computational fluid dynamics(CFD)simulation more efficient for aeroacoustics optimization of the bogie region of high-speed *** this end,four modeling methods are considered,which involve different geometry simplifications and boundary condition *** corresponding models are named the three-car marshalling model,computational domain shortening model,carbody shortening model,and sub-domain *** the detached eddy simulation(DES)model and Ffowcs Williams-Hawkings(FW-H)equation,the unsteady flow field and far-field noise of the four models are *** evaluate the effect of the different modeling methods,the time-averaged flow field,fluctuating flow field,and far-field noise results of the four models are compared and analyzed in detail with the results of the three-car marshalling model used as basis for *** results show that the flow field results of the bogie region predicted by the four models have relatively high ***,the usage of the non-time varying outlet boundary conditions in the computational domain shortening model and sub-domain model could affect the pressure fluctuation on the upstream carbody *** only the bogie region is used as the source surface,the differences between the far-field noise results of the three simplified models and the three-car marshalling model are all within 1 dB;when the train head is used as the source surface,the results of the carbody shortening model and the three-car marshalling model are more consistent.

关键词： Bogie region Train head Flow field Aerodynamic noise Geometry simplification Boundary conditions

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Effect of Composite Composition on the Contact Angle of B_(4)C-xTiB_(2)/Cu

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Journal of Wuhan University of Technology(Materials Science) 2024年第5期39卷 1116-1120页

作者： HU Dong zhang xin zhang Jinyong LEI Liwen State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics Wuhan University of TechnologyWuhan 430070China

The wetting behavior of molten Cu on the B_(4)C-xTiB_(2)ceramic composites was investigated in this *** results show that the contact angle of molten Cu alloy on B_(4)C-TiB_(2)ceramic composites is linear with the composition rate of TiB_(2)or B_(4)C while the temperature is in the range of 1300 to 1350℃,consistent with the expectation of the commonly used theoretical ***,a nonlinear relationship between the contact angle and the composition rate unexpectedly occurred at temperatures ranging from 1400 to 1500℃.The big difference of the contact angles between the molten metal and the components in the composites was found to be the key *** result identifies that the commonly used theoretical method only works at a limited difference of the contact angle of the liquid on the different phases in the composites,and fails at a big difference.

关键词： wetting B_(4)C-TiB_(2) composites interfacial reaction

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Accelerated heterogenous ring-opening polymerization towards well-defined helical poly(N-allyl alanine)with clickable side chains

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Science China Chemistry 2024年第6期67卷 2056-2062页

作者： Anyao Ma xin Wang Sunting Xuan Zhengbiao zhang College of Chemistry Chemical Engineering and Materials ScienceSoochow UniversitySuzhou215123China State Key Laboratory of Radiation Medicine and Protection Soochow UniversitySuzhou215123China

Well-defined poly(N-allyl alanine)has been synthesized by heterogenous ring-opening polymerization(HROP)of less reactive N-allyl-alanine N-carboxyanhydride,using acetic acid as the catalyst and benzylamine as the initiator,in non-polar ***,the polymerization exhibited typical features of living polymerization though both monomer(liquid)and polymer(solid)have minimal solubility in *** obtained polymer showed a stable helix structure independent of the temperatures screened,as evidenced by circular dichroism ***,the preliminary study demonstrated that the side chains can be post-functionalized through thiol-ene click chemistry with quantitative ***,this work provides guidance for the development of accelerated HROP of other liquid monomers bearing low ***,the helical and functionalizable poly(N-allyl alanine)could be a useful“clickable platform”for the design of variable biomaterials via efficient click chemistry.

关键词： heterogenous ring-opening polymerization controlled polymerization stable helix clickable N-substituted polypeptide di-substituted polypeptoid

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Energy absorption behaviors of a novel buffer lander-leg with Yoshimura core

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Chinese Journal of Aeronautics 2024年第4期37卷 333-342页

作者： Yan XU he HUANG Chao zhang Rongji FU School of Aeronautics and Astronautics Zhejiang UniversityHangzhou 310027China School of Mechanics Civil Engineering and Architecture Northwestern Polytechnical UniversityXi’an 710072China

In the current soft-landing system,the lander-leg and the buffer are two independent parts which may cause weight *** traditional mechanical buffers also have their own shortcomings such as small buffer stroke and being non-reusable.A Novel Buffer Lander-leg with Yoshimura core (NBLY) is proposed in this paper,inspired by the Buckling Restrained Brace(BRB).The design details of NBLY and parameter definitions of the core are *** finite element analysis modes have been employed to analyze the nonlinear mechanical behaviors of NBLY subjected to the cyclic *** with four different core styles of hexagon,octagon,dodecagon and hexadecagon are analyzed and *** restraining ratio and cumulative dissipation energy ratio have been obtained to evaluate the energy absorption *** results show that the origami pattern has significant influences on the deformation ductility,plastic energy absorbing and axial load transferring to the *** NBLY with octagon core has outstanding properties,especially the hysteretic energy dissipation and enhancement of compression *** interaction mechanism between the core and encasing member constrains the deformation extensions and contributes to the frictional energy dissipation of the *** paper provides a new conceptual design of buffer lander-leg for soft-landing *** can realize the reuse function as a buffer lander-leg with better loading-bearing and energy absorption behaviors.

关键词： Lander-leg structure Origami Energy absorption Cyclic loading Finite element analysis

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Improving strength-ductility synchronously of Electron beam welded Ti600/Ti2AlNb joint through isothermal forging

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Progress in Natural Science:Materials International 2024年第3期34卷 532-539页

作者： Yongqiang zhang Xiangyi Xue Guoming Zheng Jingli zhang Huiming Li Shewei xin State Key Laboratory of Solidification Processing Northwestern Polytechnical University Xi'an Qin Ti Intelligent Manufacturing Technologies Co.Ltd. Northwest Institute for Nonferrous Metal Research Xi'an University of Science and Technology Avic Xi'an Aircraft Industry Group Company Ltd.

Different alloys can be flexibly combined to meet the performance needs of different parts of the compressor disc by welding process. However, achieving a good combination of dissimilar alloys with different mechanical properties has always been a research difficulty. In this work, a Ti600/Ti2AlNb joint was fabricated through electron beam welding and an isothermal forging was used to optimized its microstructure and mechanical performance. The isothermal forging process increases the ultimate tensile strength（UST） and yield strength（YS）of the Ti600/Ti2AlNb joint by ～18 %, while ～2.5 times the ductility. It is indicated that before forging, the Ti600/Ti2AlNb joint exhibits a much lower strength than that of Ti600 matrix, whereas the opposite is true after isothermal forging. The isothermal forging broken the coarse columnar grains of Ti600/Ti2AlNb joint and render to an equiaxed B2 structure in which the acicular α2and O phase are precipitated, resulting a synchronous enhancement of strength and ductility. This work may pave an effective routine for improving the comprehensive mechanical properties of dissimilar metal welding joint.

关键词： Electron beam welding Isothermal forging Mechanical performance Ti600/Ti2AlNb joint

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Intelligent Diagnosis Method for Typical Co-frequency Vibration Faults of Rotating Machinery Based on SAE and Ensembled ResNet-SVM

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Chinese Journal of Mechanical Engineering 2024年第4期37卷 215-230页

作者： Xiancheng zhang xin Pan Hao Zeng Haofu Zhou Beijing Key Laboratoryof health Monitoring and Self-recovery for High-end Mechanical Equipment Beijing University of Chemical TechnologyBeijing 100029China Engineering Research Center of Chemical Safety(Ministry of Education) Beijing University of Chemical TechnologyBeijing 100029China Engineering Management Department of China Three Gorges New Energy(Group)Co. Ltd.Beijing 101199China

Intelligent fault diagnosis is an important method in rotating machinery fault diagnosis and equipment health *** deal with co-frequency vibration faults,a type of typical fault in rotating machinery,this paper proposes a fault diagnosis method based on the stacked autoencoder(SAE)and ensembled ***,the time-and frequency-domain features of several co-frequency vibration faults are summarized based on the mechanism analysis and calculated using actual vibration *** realize and validate the high-precision diagnosis method of rotating equipment with co-frequency faults proposed in this study,the following three criteria are required:First,to improve the effectiveness and robustness of the ensembled model and the sliding window using data augmentation,adding noise,autoencoder(AE)and SAE methods are analyzed in terms of principle and practical ***,ResNet is used as the feature extractor for the ensembled ResNet-SVM *** extraction is carried out twice,and the extracted co-frequency fault features are more ***,the data augmentation method and ensemble ResNet-SVM are combined for fault diagnosis and compared with other *** experimental results show that the accuracy of the proposed method can exceed 99.9%.

关键词： Co-frequency vribation Data argumentation Ensembeled ResNet-SVM High precision fault diagnosis

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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

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Threshold Selection and Resource Allocation for Quantized Identification

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Journal of Systems Science & Complexity 2024年第1期37卷 204-229页

作者： WANG Ying LI xin ZHAO Yanlong zhang Ji-Feng Key Laboratory of Systems and Control Institute of Systems ScienceAcademy of Mathematics and Systems ScienceChinese Academy of SciencesBeijing 100190China School of Mathematical Sciences University of Chinese Academy of SciencesBeijing 100049China

This paper is concerned with the optimal threshold selection and resource allocation problems of quantized identification, whose aims are improving identification efficiency under limited resources. Firstly, the first-order asymptotically optimal quantized identification theory is extended to the weak persistent excitation condition. Secondly, the characteristics of time and space complexities are established based on the Cramér-Rao lower bound of quantized systems. On these basis, the optimal selection methods of fixed thresholds and adaptive thresholds are established under aperiodic signals, which answer how to achieve the best efficiency of quantized identification under the same time and space complexity. In addition, based on the principle of maximizing the identification efficiency under a given resource, the optimal resource allocation methods of quantized identification are given for the cases of fixed thresholds and adaptive thresholds, respectively, which show how to balance time and space complexity to realize the best identification efficiency of quantized identification.

关键词： Quantized output resource allocation system identification threshold selection.

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Configuration Synthesis and Grasping Performance Analysis of Multi-Loop Coupling Capture Mechanism for Launch and Recovery of Torpedo-Shaped Autonomous Underwater Vehicle

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China Ocean Engineering 2024年第3期38卷 453-466页

作者： zhang Guo-xing XIA xin-lu GUO Jin-wei School of Mechanical Engineering Jiangsu University of Science and TechnologyZhenjiang 212100China

Research of capture mechanisms with strong capture adaptability and stable grasp is important to solve the problem of launch and recovery of torpedo-shaped autonomous underwater vehicles(AUVs).A multi-loop coupling capture mechanism with strong adaptability and high retraction rate has been proposed for the launch and recovery of torpedo-shaped AUVs with different morphological ***,the principle of capturing motion retraction is described based on the appearance characteristics of torpedo-shaped AUVs,and the configuration synthesis of the capture mechanism is carried out using the method of constrained chain ***,the screw theory is employed to analyze the degree of freedom(DoF)of the capture ***,the 3D model of the capture mechanism is established,and the kinematics and dynamics simulations are carried *** with the capture orientation requirements of the capture mechanism,the statics and vibration characteristics analyses are carried ***,considering the capture process and the underwater working environment,the motion characteristics and hydraulics characteristics of the capture mechanism are ***,a principle prototype is developed and the torpedo-shaped AUVs capture experiment is *** work provides technical reserves for the research and development of AUV capture special equipment.

关键词： capture mechanism torpedo-shaped AUVs configuration synthesis launch and recovery grasping performance analysis

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