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RSscore:Reaction superiority learned from reaction mapping hypergraph

Chinese Journal of Chemical engineering 2024年第10期74卷 203-215页

作者： Chenyang Xu Lijuan Guo Kang Zhou Hai Yu Chaoliang Wei Fengqi Fan Lei Zhang State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical EngineeringInstitute of Chemical Process Systems EngineeringSchool of Chemical EngineeringDalian University of TechnologyDalian 116024China PetroChina Lanzhou Lubricating Oil Research&Development Institute Lanzhou 730060China

The selection of chemical reactions is directly related to the quality of synthesis pathways,so a reasonable reaction evaluation metric plays a crucial role in the design and planning of synthesis *** reaction conditions also need to be considered in synthesis pathway design,a reaction metric that combines reaction time,temperature,and yield is required for chemical reactions of different reaction *** this study,a chemical reaction graph descriptor which includes the atom-atom mapping relationship is proposed to effectively describe ***,through pre-training using graph contrastive learning and fine-tuning through supervised learning,we establish a model for generating the probability of reaction superiority(RSscore).Finally,to validate the effectiveness of the current evaluation index,RSscore is applied in two applications,namely reaction evaluation and synthesis routes analysis,which proves that the RSscore provides an important agents-considered evaluation criterion for computer-aided synthesis planning(CASP).

关键词： Computer-aided synthesis planning Neural networks Reaction evaluation indicator Reaction graph Graph contractive learning

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Research Progress on Thermal Shock Behavior of Porous Ceramics

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China's Refractories 2022年第1期31卷 24-29页

作者： YAN Mingwei LIU Kaiqi ZHANG Jiayu SUN Guangchao LI Xiang SI Kaikai State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100019China University of Chinese Academy of Sciences Beijing 100049China

Thermal-mechanical coupling effect causes a large stress within porous ceramics at high temperatures,resulting in strength attenuation and product reliability *** shock resistance is one of the key factors to characterize the reliability of ceramic materials under thermal-mechanical coupling *** is important to study the thermal shock resistance of the porous ceramics to evaluate their service performance and improve their service *** better evaluate the effect of the thermal shock resistance on properties of the porous ceramics,the evaluation theories,experimental characterization methods and influencing factors about the thermal shock performance of the porous ceramics were reviewed in this paper,and some future research directions were prospected.

关键词： porous ceramics thermal-mechanical coupling thermal shock resistance evaluation theory influence factor

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Ion conduction path in composite solid electrolytes for lithium metal batteries: from polymer rich to ceramic rich

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Frontiers in Energy 2022年第5期16卷 706-733页

作者： Zhouyu ZHANG Hao CHEN Zhenglin HU Shoubin ZHOU Lan ZHANG Jiayan LUO Key Laboratory for Green Chemical Technology of the Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China Shanghai Key Laboratory of Advanced High-Temperature Materials and Precision Forming School of Materials Science and EngineeringShanghai Jiao Tong UniversityShanghai 200240China Huafu High Technology Energy Storage Co. Ltd.Yangzhou 225600China CAS Key Laboratory of Green Process and Engineering Beijing Key Laboratory of Ionic Liquids Clean ProcessState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China

Solid-state electrolytes(SSEs)can address the safety issue of organic electrolyte in rechargeable lithium ***,neither polymer nor ceramic SSEs used alone can meet the demand although great progress has been made in the past few *** solid electrolytes(CSEs)composed of flexible polymers and brittle but more conducting ceramics can take advantage of the individual system for solid-state lithium metal batteries(SSLMBs).CSEs can be largely divided into two categories by the mass fraction of the components:“polymer rich”(PR)and“ceramic rich”(CR)systems with different internal structures and electrochemical *** review provides a comprehensive and in-depth understanding of recent advances and limitations of both PR and CR electrolytes,with a special focus on the ion conduction path based on polymer-ceramic interaction mechanisms and structural designs of ceramic fillers/*** addition,it highlights the PR and CR which bring the leverage between the electrochemical property and the mechanical ***,it further prospects the possible route for future development of CSEs according to their rational design,which is expected to accelerate the practical application of SSLMBs.

关键词： composite solid electrolytes active filler/framework ion conduction path interphase compatibility multilayer design

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The Journey/DAO/TAO of Embodied Intelligence: From Large Models to Foundation Intelligence and Parallel Intelligence

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IEEE/CAA Journal of Automatica Sinica 2024年第6期11卷 1313-1316页

作者： Tianyu Shen Jinlin Sun Shihan Kong Yutong Wang Juanjuan Li Xuan Li Fei-Yue Wang College of Information Science and Technology Beijing University of Chemical TechnologyBeijing 100029China School of Electrical and Information Engineering Jiangsu UniversityZhenjiang 212013China State Key Laboratory for Turbulence and Complex Systems Department of Advanced Manufacturing and RoboticsCollege of EngineeringPeking UniversityBeijing 100871China State Key Laboratory of Multimodal Artificial Intelligence Systems Institute of AutomationChinese Academy of SciencesBeijing 100190China Peng Cheng Laboratory Shenzhen 518000China State Key Laboratory for Management and Control of Complex Systems Chinese Academy of SciencesBeijing 100190 Faculty of Innovation Engineering Macao University of Science and TechnologyMacao 999078China IEEE

THE tremendous impact of large models represented by ChatGPT[1]-[3]makes it necessary to con-sider the practical applications of such models[4].However,for an artificial intelligence(AI)to truly evolve,it needs to possess a physical“body”to transition from the virtual world to the real world and evolve through interaction with the real *** this context,“embodied intelligence”has sparked a new wave of research and technology,leading AI beyond the digital realm into a new paradigm that can actively act and perceive in a physical environment through tangible entities such as robots and automated devices[5].

关键词： Intelligence DAO TAO

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Object Helps U-Net Based Change Detectors

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IEEE/CAA Journal of Automatica Sinica 2024年第2期11卷 548-550页

作者： Lan Yan Qiang Li Kenli Li College of Computer Science and Electronic Engineering Hunan UniversityChangsha 410082China State Key Laboratory for Management and Control of Complex Systems Institute of AutomationChinese Academy of SciencesBeijing 100190China

Dear Editor,This letter focuses on leveraging the object information in images to improve the performance of the U-Net based change *** detection is fundamental to many computer vision *** existing solutions based on ... 详细信息

关键词： Net computer networks

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Understanding the Thermal Impedance of Silicone Rubber/Hexagonal Boron Nitride Composites as Thermal Interface Materials

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Chinese Journal of Polymer Science 2024年第3期42卷 352-363,I0008页

作者： Yuan Ji Shi-Da Han Hong Wu Shao-Yun Guo Feng-Shun Zhang Jian-Hui Qiu The State Key Laboratory of Polymer Materials Engineering Sichuan Provincial Engineering Laboratory of Plastic/Rubber Complex Processing TechnologyPolymer Research InstituteSichuan UniversityChengdu 610065China Institute of Chemical Materials China Academy of Engineering PhysicsMianyang 621900China Department of Mechanical Engineering Faculty of Systems Science and TechnologyAkita Prefectural UniversityAkita 015-0055Japan

Silicone rubber(SR) composites are most widely used as thermal interface materials(TIMs) for electronics heat dissipation. Thermal impedance as the main bottleneck limiting the performance of TIMs is usually neglected. Herein, the thermal impedance of SR composites loaded with different levels of hexagonal boron nitride(h-BN) as TIMs was elaborated for the first time by the ASTM D 5470 standard test and finite element analysis. It was found that elastic modulus and surface roughness of SR composites increased with the increase of h-BN content, indicating that the conformity was reduced. When the assembly pressure was 0.69 MPa, there existed an optimal h-BN content at which the contact resistance was minimum(0.39 K·cm^(2)·W^(-1)). Although the decreased bond line thickness(BLT) by increasing the assembly pressure was beneficial to reduce the thermal impedance, the proper assembly pressure should be selected to prevent the warpage of the contact surfaces and the increase in contact resistance, according to the compression properties of the SR composites. This study provides valuable insights into fabrication of high-performance TIMs for modern electronic device applications.

关键词： Thermal interface materials Hexagonal boron nitride Thermal impedance Surfaces

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Theoretical and experimental investigation of the resonance responses and chaotic dynamics of a bistable laminated composite shell in the dynamic snap-through mode

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Applied Mathematics and Mechanics(English Edition) 2024年第4期45卷 581-602页

作者： Meiqi WU Pengyu LV Hongyuan LI Jiale YAN Huiling DUAN Wei ZHANG State Key Laboratory for Turbulence and Complex Systems Department of Mechanics and Engineering ScienceBIC-ESATCollege of EngineeringPeking UniversityBeijing 100871China Nanchang Innovation Institute of Peking University Nanchang 330096China Department of Mechanics Guangxi UniversityNanning 530004China

The dynamic model of a bistable laminated composite shell simply supported by four corners is further developed to investigate the resonance responses and chaotic *** existence of the 1:1 resonance relationship between two order vibration modes of the system is *** resonance response of this class of bistable structures in the dynamic snap-through mode is investigated,and the four-dimensional(4D)nonlinear modulation equations are derived based on the 1:1 internal resonance relationship by means of the multiple scales *** Hopf bifurcation and instability interval of the amplitude frequency and force amplitude curves are *** discussion focuses on investigating the effects of key parameters,e.g.,excitation amplitude,damping coefficient,and detuning parameters,on the resonance *** numerical simulations show that the foundation excitation and the degree of coupling between the vibration modes exert a substantial effect on the chaotic dynamics of the ***,the significant motions under particular excitation conditions are visualized by bifurcation diagrams,time histories,phase portraits,three-dimensional(3D)phase portraits,and Poincare ***,the vibration experiment is carried out to study the amplitude frequency responses and bifurcation characteristics for the bistable laminated composite shell,yielding results that are qualitatively consistent with the theoretical results.

关键词： bistable laminated composite shell dynamic snap-through mode Hopf bifurcation chaotic dynamics vibration experiment

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Developing deep learning-based large-scale organic reaction classification model via sigma-profiles

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Green Chemical engineering 2025年第2期6卷 181-192页

作者： Wenlong Wang Chenyang Xu Jian Du Lei Zhang State Key Laboratory of Fine Chemical Frontiers Science Center for Smart Materials Oriented Chemical EngineeringInstitute of Chemical Process Systems EngineeringSchool of Chemical EngineeringDalian University of TechnologyDalian116024China Department of Chemical and Biomolecular Engineering National University of SingaporeSingapore117585Singapore

Advanced technologies like deep learning have accelerated the discovery of novel chemical reactions,especially in the field of organic *** hundreds of thousands of reactions available for reference,one way to effectively leverage them is by classifying chemical reactions into different clusters based on their specific characteristics,which makes target-guided navigation in the vast chemical space *** previous attempts that apply deep learning to reaction classification tasks have made substantial progress,developing a model with good interpretability as well as high accuracy for large-scale reaction classification tasks remains an open *** this work,a deep learning-based model for a large-scale reaction classification task is first constructed by utilizing pre-trained BERT and ***,the model is trained under the open-source dataset USPTO_TPL which contains recorded reactions of up to 1000 different *** multi-classification accuracy of the model on the testing dataset is 99.382%,showing its great potential for practical ***,a reaction similarity map is presented to correlate the reactions in the USPTO_TPL dataset based on their sigmaprofile-based statistical ***,representative reactions from the testing dataset are provided to illustrate the model's effectiveness on the reaction classification task.

关键词： Reaction classification Reaction fingerprint Sigma-profiles Deep learning

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Optimal Strategy for Aircraft Pursuit-evasion Games via Self-play Iteration

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Machine Intelligence Research 2024年第3期21卷 585-596页

作者： Xin Wang Qing-Lai Wei Tao Li Jie Zhang State Key Laboratory of Management and Control for Complex Systems Institute of AutomationChinese Academy of SciencesBeijing100190China School of Artificial Intelligence University of Chinese Academy of SciencesBeijing100049China Institute of Systems Engineering Macao University of Science and TechnologyMacao999078China

In this paper,the pursuit-evasion game with state and control constraints is solved to achieve the Nash equilibrium of both the pursuer and the evader with an iterative self-play *** the condition where the Hamiltonian formed by means of Pontryagin’s maximum principle has the unique solution,it can be proven that the iterative control law converges to the Nash equilibrium ***,the strong nonlinearity of the ordinary differential equations formulated by Pontryagin’s maximum principle makes the control policy difficult to figured *** the system dynamics employed in this manuscript contains a high dimensional state vector with *** practical applications,such as the control of aircraft,the provided overload is ***,in this paper,we consider the optimal strategy of pursuit-evasion games with constant constraint on the control,while some state vectors are restricted by the function of the *** address the challenges,the optimal control problems are transformed into nonlinear programming problems through the direct collocation ***,two numerical cases of the aircraft pursuit-evasion scenario are given to demonstrate the effectiveness of the presented method to obtain the optimal control of both the pursuer and the evader.

关键词： Differential games pursuit-evasion games nonlinear control optimal control Nash equilibrium solution

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Selective laser melted high Ni content TiNi alloy with superior superelasticity and hardwearing

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Journal of Materials Science & Technology 2022年第21期116卷 246-257页

作者： Hui Shen Qingquan Zhang Ying Yang Yang Ren Yanbao Guo Yafeng Yang Zhonghan Li Zhiwei Xiong Xiangguang Kong Zhihui Zhang Fangmin Guo Lishan Cui Shijie Hao State Key Laboratory of Heavy Oil Processing China University of PetroleumBeijing 102249China The Key Laboratory of Bionic Engineering(Ministry of Education)and the College of Biological and Agricultural Engineering Jilin UniversityChangchun 130025China Department of Physics City University of Hong KongKowloonHong KongChina College of Mechanical and Transportation Engineering China University of PetroleumBeijing 102249China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

TiNi alloys with high content Ni(52-55 at.%)are perfectly suitable for preparing wear-and corrosionresistant parts that service on the space station,spacecraft,and submarine,because of their superior superelasticity,high strength,and ***,the fabrication of complicated Ni-rich TiNi parts by the traditional machining method often faces problems of poor precision,low efficiency,and high *** this work,we succeed in preparing an excellent Ti_(47)Ni_(53) alloy by selective laser melting(SLM),and thus,open a new way for the efficient and precise formation of complicated Ni-rich TiNi parts with superelasticity and *** optimized processing window for compact parts without defects is *** elaborately fabricated Ti_(47)Ni_(53) alloy exhibited a breaking strain of 11%,a breaking stress of 2.0 GPa,a superelastic strain of 9%,and a better hardwearing than that of casting and quenched Ti_(47)Ni_(53) ***,the microstructure,phase transformation,and deformation,as well as their influence mechanisms are investigated by in situ transmission electron microscope(TEM)and high-energy X-ray diffraction(HE-XRD).The results obtained are of significance for both fundamental research and technological applications of SLM-fabricated high Ni content TiNi alloys.

关键词： Selective laser melting High Ni content TiNi Superelasticity Wear In situ high-energy X-ray diffraction Microstructure

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