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arXiv 2025年

作者： Zeng, Jinzhe Zhang, Duo Peng, Anyang Zhang, Xiangyu He, Sensen Wang, Yan Liu, Xinzijian Bi, Hangrui Li, Yifan Cai, Chun Zhang, Chengqian Du, Yiming Zhu, Jia-Xin Mo, Pinghui Huang, Zhengtao Zeng, Qiyu Shi, Shaochen Qin, Xuejian Yu, Zhaoxi Luo, Chenxing Ding, Ye Liu, Yun-Pei Shi, Ruosong Wang, Zhenyu Bore, Sigbjørn Løland Chang, Junhan Deng, Zhe Ding, Zhaohan Han, Siyuan Jiang, Wanrun Ke, Guolin Liu, Zhaoqing Lu, Denghui Muraoka, Koki Oliaei, Hananeh Singh, Anurag Kumar Que, Haohui Xu, Weihong Xu, Zhangmancang Zhuang, Yong-Bin Dai, Jiayu Giese, Timothy J. Jia, Weile Xu, Ben York, Darrin M. Zhang, Linfeng Wang, Han School of Artificial Intelligence and Data Science Unversity of Science and Technology of China Hefei China AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing China Baidu Inc. Beijing China Department of Computer Science University of Toronto TorontoON Canada Department of Chemistry Princeton University PrincetonNJ08540 United States University of Chinese Academy of Sciences Beijing100871 China State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University Xiamen361005 China College of Integrated Circuits Hunan University Changsha410082 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device Integration School of Material Science and Engineering Wuhan University of Technology Wuhan430070 China College of Science National University of Defense Technology Changsha410073 China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense Technology Changsha410073 China ByteDance Research Beijing100098 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of Sciences Beijing100049 China Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education College of Chemistry Beijing Normal University Beijing100875 China Department of Geosciences Princeton University PrincetonNJ08544 United States Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States IKKEM Fujian Xiamen361005 China Graduate

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of DeePMD-kit exemplified these limitations. In this work, we introduce DeePMD-kit version 3, a significant update featuring a multi-backend framework that supports TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate the versatility of this architecture through the integration of other MLPs packages and of Differentiable Molecular Force Field. This architecture allows seamless backend switching with minimal modifications, enabling users and developers to integrate DeePMD-kit with other packages using different machine learning frameworks. This innovation facilitates the development of more complex and interoperable workflows, paving the way for broader applications of MLPs in scientific research. Copyright © 2025, The Authors. All rights reserved.

关键词： Molecular dynamics

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Hohmann transfer via constrained optimization

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Frontiers of Information Technology & Electronic engineering 2018年第11期19卷 1444-1458页

作者： Li XIE Yi-qun ZHANG Jun-yan XU State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources School of Control and Computer EngineeringNorth China Electric Power UniversityBeijing 102206China Beijing Institute of Electronic Systems Engineering Beijing 100854China

Inspired by the geometric method proposed by Jean-Pierre MAREC, we first consider the Hohmann transfer problem between two coplanar circular orbits as a static nonlinear programming problem with an inequality constraint. By the Kuhn-Tucker theorem and a second-order sufficient condition for minima, we analytically prove the global minimum of the Hohmann transfer. Two sets of feasible solutions are found: one corresponding to the Hohmann transfer is the global minimum and the other is a local minimum. We next formulate the Hohmann transfer problem as boundary value problems, which are solved by the calculus of variations. The two sets of feasible solutions are also found by numerical examples. Via static and dynamic constrained optimizations, the solution to the Hohmann transfer problem is re-discovered, and its global minimum is analytically verified using nonlinear programming.

关键词： Hohmann transfer Nonlinear programming Constrained optimization Calculus of variations

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Enhancing heat dissipation and temperature uniformity of microchannel heat sinks using fractal gradient honeycomb-reverse Tesla valve configuration

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Case Studies in Thermal engineering 2025年 72卷

作者： Chun-Yu Chen Min Yang Yuanyuan Li Gui Lu School of Energy Power and Mechanical Engineering North China Electric Power University Beijing 102206 China State Key Laboratory of Space Thermal Control Technology Beijing Institute of Spacecraft System Engineering China Academy of Space Technology Beijing 100094 China

This study introduces a fractal gradient honeycomb-reverse Tesla valve configuration (HC-RTV-GD) to enhance heat transfer and temperature uniformity in high-flux thermal management systems. Through comparative analysis with conventional Tesla valves and honeycomb structures, the HC-RTV-GD leverages hierarchical bifurcation and controlled turbulence generation to achieve superior heat transfer performance. At high Reynolds numbers, the design significantly reduces thermal resistance and suppresses maximum wall temperatures while flattening longitudinal temperature gradients, mitigating thermal stress risks. The improved temperature uniformity stems from gradient-driven flow redistribution, which minimizes stagnant zones and sustains coolant velocity in secondary channels. Thermal improvements come with hydraulic trade-offs: the gradient geometry amplifies flow resistance through localized vortices, elevating pressure drop and friction coefficients compared to conventional designs. Performance evaluation confirms the HC-RTV-GD’s viability exclusively in high-flux scenarios, where heat transfer gains outweigh pumping penalties. A neural network-enhanced optimization framework further identifies optimal coolant parameters, balancing thermal and hydraulic efficiency. The HC-RTV-GD advances cooling system design by strategically combining geometric complexity with turbulence control, prioritizing thermal uniformity in extreme heat flux environments.

关键词： Temperature uniformity Fractal gradient Honeycomb-reverse Tesla valve NSGA-II

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Soft pneumatic actuators by digital light processing combined with injection-assisted post-curing

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Applied Mathematics and Mechanics(English Edition) 2021年第2期42卷 159-172页

作者： Qiang ZHANG Shayuan WENG Zeang ZHAO H.J.QI Daining FANG State Key Laboratory for Turbulence and Complex System College of EngineeringPeking UniversityBeijing 100871China College of Aerospace Engineering Chongqing UniversityChongqing 400044China Institute of Advanced Structure Technology Beijing Institute of TechnologyBeijing 100081China The George W.Woodruff School of Mechanical Engineering Georgia Institute of TechnologyAtlantaGA 30332U.S.A.

The soft robotics display huge advantages over their rigid counterparts when interacting with living organisms and fragile *** one of the most efficient actuators toward soft robotics,the soft pneumatic actuator(SPA)can produce large,complex responses with utilizing pressure as the only input *** this work,a new approach that combines digital light processing(DLP)and injection-assisted post-curing is proposed to create SPAs that can realize different *** enable this,we develop a new class of photo-cross linked elastomers with tunable mechanical properties,good stretchability,and rapid curing *** carefully designing the geometry of the cavities embedded in the actuators,the resulting actuators can realize contracting,expanding,flapping,and twisting *** addition,we successfully fabricate a soft self-sensing bending actuator by injecting conductive liquids into the three-dimensional(3D)printed actuator,demonstrating that the present method has the potential to be used to manufacture intelligent soft robotic systems.

关键词： soft pneumatic actuator(SPA) digital light processing(DLP) injectionassisted post-curing three-dimensional(3D)printing

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NO reduction over biomass char in the combustion process

NO reduction over biomass char in the combustion process

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作者： Dong, Li Gao, Shiqiu Xu, Guangwen State Key Laboratory of Multi-Phase Complex System Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China

In the biomass combustion process, fuel N in biomass can be oxidized into NOx, causing acid rain and photochemical smog. Some measures should be taken to control NOx emissions from biomass combustion. In this paper, NO reduction over rice husk char in the combustion process was studied in a fixed-bed reactor to optimize the biomass combustion process. The results showed that biomass char was more active in the presence of oxygen to reduce NO than it was in the inert atmosphere. With the increase of oxygen, moreNOcan be reduced by biomass char. From 973 to 1173 K,NOreduction over rice husk char increased with increasing temperature, whereas the difference between NO reduction with and without oxygen decreased with increasing temperature. Moreover, the presence of CO and SO2 in the combustion process was shown to enhance NO reduction over biomass char to different degrees. Therefore, it is an effective way to reduce NO from biomass combustion by emphasizing NO reduction over biomass char. © American Chemical Society.

关键词： Oxygen

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Isothermal differential characteristics of gas-solid reaction in micro-fluidized bed reactor

Isothermal differential characteristics of gas-solid reactio...

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作者： Yu, Jian Zeng, Xi Zhang, Juwei Zhong, Mei Zhang, Guangyi Wang, Yin Xu, Guangwen State Key Laboratory of Multi-phase Complex System Institute of Process Engineering Chinese Academy of Science Beijing 100190 China

The isothermal differential characteristics of the gas-solid reaction occurring in a micro-fluidized bed reactor were studied using the indigenously developed Micro-Fluidized Bed Reaction Analyzer (MFBRA). The combustion of graphite powder in micrometers was taken as the model reaction because of its negligible internal diffusion and chemical-reaction simplicity. With minimized inhibitions from both the internal and external diffusions, the reaction in MFBRA at a preset temperature was analyzed by using the isothermal kinetic approach, resulting in an activation energy of 165 kJ/mol and a pre-exponential factor of 106 1/s. The reaction was further found to be subject to the nucleation and growth model expressed by G(α) = -ln(1 - α). Measuring this reaction in TG via the programmed heating method resulted in the similar activation energy and the same reaction function model (by extrapolating to zero conversion). Comparing with the non-isothermal approach for TG that involves complicated mathematical calculations, the isothermal differential approach for MFBRA allowed the separation of the temperature effect (i.e., the reaction rate constant) and kinetic function model, thus providing a simple and reliable determination of the gas-solid reaction kinetics. © 2012 Elsevier Ltd. All rights reserved.

关键词： Fluidized beds

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Characteristics of pyrolytic topping in fluidized bed for different volatile coals

Characteristics of pyrolytic topping in fluidized bed for di...

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20th International Conference on Fluidized Bed Combustion

作者： Xiong, R. Dong, L. Xu, G.W. State Key Laboratory of Multi-Phase Complex System Institute of Process Engineering Chinese Academy of Sciences Beijing 100080 China

Coal is generally combusted or gasified directly to destroy completely the chemical structures, such as aromatic rings containing in volatile coals including bituminite and lignite. Coal topping refers to a process that extracts chemicals with aromatic rings from such volatile coals in advance of combustion or gasification and thereby takes advantage of the value of coal as a kind of chemical structure resource. CFB boiler is the coal utilization facility that can be easily retrofitted to implement coal topping. A critical issue for performing coal topping is the choice of the pyrolytic reactor that can be different types. The present study concerns fluidized bed reactor that has rarely been tested for use in coal topping. Two different types of coals, one being Xiaolongtan (XLT) lignite and the other Shanxi (SX) bituminous, were tested to clarify the yield and composition of pyrolysis liquid and gas under conditions simulating actual operations. The results showed that XLT lignite coals had the maximum tar yield in 823-873K and SX bituminite realized its highest tar yield in 873∼923K. Overall, lignite produced lower tar yield than bituminous coal. The pyrolysis gas from lignite coals contained more CO and CO2 and less CH4, H2 and C2+C 3 (C2H4, C2H6, C 3H6, C3H8) components comparing to that from bituminous coal. TG-FTIR analysis of tars demonstrated that for different coals there are different amounts of typical chemical species. Using coal ash of CFB boiler, instead of quartz sand, as the fluidized particles decreased the yields of both tar and gas for all the tested coals. Besides, pyrolysis in a reaction atmosphere simulating the pyrolysis gas (instead of N2) resulted also in higher production of pyrolysis liquid.

关键词： Fluidized beds

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Preparation and characterization of CPC interesting α-ZrP as VOCs adsorbent

Preparation and characterization of CPC interesting α-ZrP a...

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作者： Zhang, Donghai Li, Ziqiang Chen, Yunfa State Key Laboratory of Multi-phase Complex System Institute of Process Engineering Chinese Academy of Sciences Beijing 100080 China

In this study, α-ZrP-CPC layered compound was gained by inserting cetyl pyridinium chloride (CPC) into α-ZrP with amines as pillaring agent. The amount of CPC intercalated reached the highest with the molar ratio of the amine/α-ZrP being 2. The lower concentration of CPC resulted in more CPC molecules intercalated into the interlayer of α-ZrP, The intercalation products were characterized by XRD, IR, TG-DSC and SEM. The result of TG-DSC showed that the amount of xylene adsorbed reached the peak value of 5.56%, when the content of CPC in α-ZrP-CPC was 41%.

关键词： Zirconium compounds

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Stability of Pyrotechnic Composition in Flame Detonator Exposed to Severe Thermal Stimulus

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Chemical Research in Chinese Universities 2015年第5期31卷 814-819页

作者： CHENG Jun YAN Nan YE Yaokun ZHENG Fei State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology Beijing 100081 P. R. China Beijing Institute of Spacecraft System Engineering Beijing 100094 P. R. China

The stability of pyrotechnic composition used in flame detonator was studied at severe temperatures （-70-130 ℃） for 5 d. For single N-LTNR（normal lead styphnate）, camera was used to observe the shape and colour of N-LTNR in the DSC（differential scanning calorimetry） furnace during continuous heating and cooling processes. Based on the DSC-TGA（thermogravimetric analysis） results, it can be seen that when the temperature exceeded 110 ℃, N-LTNR lost its crystal water, making the energetic material become darker in colour, smaller in dimension, lager in volume and lighter in weight（3.416%）; when the temperature was below -40 ℃, the phenomenon of sample broking, jumping and cracking happened. For the N-LTNR and Pb（N3）2（lead azide） double layers, the loss of N-LTNR＇s crystal water at the temperature higher than 110 ℃ caused the hydrolysis reaction of Pb（N3）2, and the purity of Pb（N3）2 measured after the temperature cycling decreased from 98.6% to 95.26%. For the flame detonator, the height and diameter of the flame detonator were measured and no apparent changes of them were found. The p-t（pressure-time） test shows that the peak pressure was decreased by 3.9%. Therefore, the operating temperature of this flame detonator should be limited to -40-110 ℃.

关键词： Normal lead styphnate Lead azide Flame detonator Stability

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Design and realization of the simulation component-based parallel framework for HLA Federate

Design and realization of the simulation component-based par...

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2012 7th International Conference on system of systems engineering, SoSE 2012

作者： Zhang, Jing Zhang, Yingchao Yu, Qin Zhang Guan, Chuan Fang Li, Wei Peng, Yong Science and Technology on Complex Systems Simulation Laboratory Beijing Institute of System Engineering Beijing China National University of Defense Technology Changsha China

ISBN: (纸本)9781467329750

While the difficulty and complexity of simulation system increasing, the development efficiency and execution performance of the large-scale distributed simulation system (LSDSS) must be improved effectively. Furthermore, while the multi-core has become popular hardware, yet the traditional federate mechanism couldn't utilize and schedule the CPU resource, which would limit the simulation performance. Then PFHF, Parallel Framework for HLA Federate, was designed and realized to solve the problem above. PFHF could combine and construct federate from simulation model components, perform simulation engine management, data distribution management, object management, component management and load balancing function, etc., then support the integrated execution environment based on multi-core and parallel technique. Several experiments proved that PFHF could utilize multi-core CPU adequately, and reduce the LSDSS execution time efficiently. © 2012 IEEE.

关键词： Circuit simulation

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