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Explicit diagnosis of the local ozone production rate and the ozone-NOx-VOC sensitivities

Science Bulletin 2018年第16期63卷 1067-1076页

作者： Zhaofeng Tan Keding Lu Huabin Dong Min Hu Xin Li Yuhan Liu Sihua Lu Min Shao Rong Su Haichao Wang Yusheng Wu Andreas Wahner Yuanhang Zhang State Key Joint Laboratory of Environmental Simulation and Pollution Control College of Environmental Sciences and Engineering Peking University. Beijing 100871 China Institute of Energy and Climate Research IEK-8: Troposphere Forschungszentrum julich GmbH Julich 52428 Germany Beijing Innovation Center for Engineering Sciences and Advanced Technology Peking University Beijing 100871 China

In the troposphere, ozone is a harmful gas compound to both human health and vegetation. Ozone is produced from the reaction of NO_x(@NO + NO_2) and VOCs(volatile organic compounds) with light. Due to the highly nonlinear relationships between ozone and its precursors, proper ozone mitigation relies on the knowledge of chemical mechanisms. In this study, an observation-based method is used to simulate ozone formation and elucidate its controlling factors for a rural site on the North China Plain. The instantaneous ozone production rate is calculated utilizing a box model using the dataset obtained from the Wangdu campaign. First, the model was operated in a time-dependent mode to calculate the ozone production rate at each time stamp. The calculated ozone formation rate showed a diurnal average maximum value of 17 ppbv/h(1-h diurnal averaged). The contribution of individual peroxy radicals to ozone production was analyzed. In addition, the functional dependence of calculated P(O_3) reveals that ozone production was in a NO_x-limited regime during the campaign. Furthermore, the missing peroxy radical source will further extend NO_x-limited conditions to earlier in the day, making NO_xlimitation dominate more of a day than the current chemical model predicts. Finally, a multiple scenarios mode,also known as EKMA(empirical kinetic modeling approach), was used to simulate the response of P(O_3) to the imaginary change in precursor concentrations. We found that ozone production was in the NO_x-limited region. However, the use of NO_2 measured by the molybdenum converter and/or the absence of a peroxy radical source in the current chemical model could over-emphasize the VOC-limited effect on ozone production.

关键词： Observational-based model Instantaneous ozone production rate （empirical kinetic modeling approach） EKMA

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Influence of secondary droplet on separation performance of wave-type vane separator 3

Influence of secondary droplet on separation performance of ...

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3rd International Conference on New Energy and Future Energy System, NEFES 2018

作者： Zhao, F.L. Liu, Q.F. Zhang, F. Li, J.X. Bo, H.L. Fundamental Science on Nuclear Safety and Simulation Technology Laboratory Harbin Engineering University HEILONGJIANG150001 China Institute of Nuclear and New Energy Technology Tsinghua University Key Laboratory of Advanced Reactor Engineering and Safety Ministry of Education Beijing100084 China

The steam-water separator is a vital device of the steam generator in nuclear power plant. Its separation performance greatly influences the efficiency, safety and reliability of the power station. When the droplet moves in separator, the droplet can collide with the separator wall, and the secondary droplets may generate when the collision velocity of the primary droplet is sufficiently large. To investigate the effect of secondary droplet on separation performance of the separator, the simulation is conducted using droplet motion model and generation model of secondary droplet. The trajectories of both primary droplet and secondary droplet are presented. The effect of the secondary droplet on the separator separation efficiency is analyzed. The results can guide the design of the separator, where both of the droplet motion and the secondary droplets generation need to be considered. © Published under licence by IOP Publishing Ltd.

关键词： Separators

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Combustion microstructures and frictional ignition resistance of Ti-6Al-4V titanium alloy

Combustion microstructures and frictional ignition resistanc...

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Chinese Materials Conference, 2018

作者： Mi, Guangbao Huang, Xu Cao, Jingxia Wang, Bao Cao, Chunxiao Aviation Key Laboratory of Science and Technology on Advanced Titanium Alloys Beijing Institute of Aeronautical Materials Beijing100095 China Beijing Engineering Research Center of Graphene and Application Beijing100095 China

ISBN: (纸本)9783035713848

The effects of the contact pressure Pfric and the oxygen concentration c0 on the ignition resistance of Ti-6Al-4V were studied by friction in oxygen-enriched atmosphere. The relationship of Pfric-c0 was built to quantitatively describe the ignition resistance, the combustion microstructures were investigated by XRD, SEM and EDS. Further, the principle of improving the ignition resistance was proposed. It indicates that the relationship of Pfric-c0 obeys parabolic law. The c0 decreases by 4% when the Pfric increases from 0.1MPa to 0.25MPa, manifesting that the ignition resistance depends on c0 strongly (or equivalent flow pressure Peq). The ignition resistance of Ti-6Al-4V is 42.9% of that of TB12. When Peq varies from 0.1~0.5MPa, the critical ignition temperature * is approximate to 568~461K. Violent sparks form during frictional ignition. The low ignition resistance of Ti-6Al-4V probably results from not only the composite oxides of TiO2, Al2 O3 and V2 O5 generating during ignition which could not prevent the rapid interaction between Ti and O, but also the Al and V elements in the heat-affected zone which could not stop or slow the massive diffusion of O towards the alloy. © 2019 Trans Tech Publications, Switzerland.

关键词： Microstructure

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Double annealing processes of Ti-5Al-5Mo-5V-1Cr-1Fe titanium alloy

Double annealing processes of Ti-5Al-5Mo-5V-1Cr-1Fe titanium...

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Chinese Materials Conference, 2018

作者： Wang, Qingrui Sha, Aixue Huang, Lijun Li, Xingwu Mi, Guangbao Aviation Key Laboratory of Science and Technology on Advanced Titanium Alloys Beijing Institute of Aeronautical Materials Beijing100095 China Beijing Engineering Research Center of Graphene and Application Beijing100095 China

ISBN: (纸本)9783035713848

In this work, double annealing processes of Ti-5Al-5Mo-5V-1Cr-1Fe titanium alloy were systemically investigated, and the microstructure and property of different processes were compared. The results show that, when the first stage annealing is air cooling, the microstructure with continuous and straight grain boundary is obtained, and corresponding mechanical property is not very good. When the first stage annealing is furnace cooling, the influence of first stage annealing temperature on microstructure and property is obvious. Excellent comprehensive property can be obtained when β grain boundary and α phase are discontinuous and tortuous. Further, based on this research, a new double annealing process is developed, which can obtain excellent ductility when large size forging is fabricated above the phase transformation point and has small deformation. © 2019 Trans Tech Publications, Switzerland.

关键词： Annealing

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Microstructure and mechanical properties of Mg-5Li-1Al sheets prepared by accumulative roll bonding

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Journal of Materials Science & technology 2018年第2期34卷 317-323页

作者： Legan Hou Tianzi Wang Ruizhi Wu Jinghuai Zhang Milin Zhang Anping Dong Baode Sun Sergey Betsofen Boris Krit Key Laboratory of superlight Materials &Surface Technology Ministry of Education Harbin Engineering University Harbin 150001 China Suzhou Changfeng Avionics Co. LTD. Suzhou 215151 China Shanghai Key Lab of Advanced High-temperature Materials and Precision Forming Shanghai Jiao Tong University. Shanghai 200240 China Moscow Aviation Institute National Research University Moscow 109383 Russia

Ultrafine-grain and high-strength Mg-SLi-1Al sheets were prepared by accumulative roll bonding （ARB） process. Evolution of microstructure and mechanical properties of ARB-processed Mg-5Li-1Al sheets was investigated. Results show that, during ARB process, the evolution of deformation mechanism oft Mg-5Li-1Al alloy is as follows： twinning deformation, shear deformation, forming macro shear zone, and finally dynamic recrystallization （DRX）. The grain refining mechanism changes from twin DRX to rotation DRX. With the increase in ARB cycles, strength of the Mg-5Li-1Al sheets is enhanced, whilst elongation varies slightly. With the increase in rolling cycles, anisotropy of mechanical properties decreases. It is conclusive that strain hardening and grain refinement dominate the strengthening mechanism of Mg-5Li-1Al alloy.

关键词： Mg-Li alloy Accumulative roll bonding Microstructure Mechanical property

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Constraints on the two-dimensional pseudo-spin 1/2 Mott insulator description of Sr2IrO4

arXiv

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arXiv 2022年

作者： Zwartsenberg, Berend Day, Ryan P. Razzoli, Elia Michiardi, Matteo Na, Meng Xing Zhang, Guoren Denlinger, Jonathan D. Vobornik, Ivana Bigi, Chiara Kim, Bum Joon Elfimov, Ilya S. Pavarini, Eva Damascelli, Andrea Quantum Matter Institute University of British Columbia VancouverBCV6T 1Z4 Canada Department of Physics and Astronomy University of British Columbia VancouverBCV6T 1Z1 Canada Max Planck Institute for Chemical Physics of Solids Nöthnitzer Straße 40 Dresden01187 Germany Key Laboratory of Materials Physics Institute of Solid State Physics Hfips Chinese Academy of Sciences Hefei230031 China Advanced Light Source Lawrence Berkeley National Laboratory BerkeleyCA94720 United States -CNR Laboratorio Tasc Area Science Park S.S.14 Km 163.5 TriesteI-34149 Italy Dipartimento di Fisica Universitá di Milano Via Celoria 16 MilanoI-20133 Italy Department of Physics Pohang University of Science and Technology Pohang790-784 Korea Republic of 77 Cheongam-Ro Pohang790-784 Korea Republic of Max Planck Institute for Solid State Research Heisenbergstraße 1 StuttgartD-70569 Germany Institute for Advanced Simulation Forschungszentrum Jülich JülichD-52425 Germany Jara High-Performance Computing Forschungszentrum Jülich Jülich Germany

Sr2IrO4has often been described via a simple, one-band pseudo-spin 1/2 model, subject to electron-electron interactions, on a square lattice, fostering analogies with cuprate superconductors, believed to be well described by a similar model. In this work we argue - based on a detailed study of the low-energy electronic structure by circularly polarized spin and angle-resolved photoemission spectroscopy combined with dynamical mean-field theory calculations - that a pseudo-spin 1/2 model fails to capture the full complexity of the system. We show instead that a realistic multi-band Hubbard Hamiltonian, accounting for the full correlated t2gmanifold, provides a detailed description of the interplay between spin-orbital entanglement and electron-electron interactions, and yields quantitative agreement with experiments. Our analysis establishes that the j3/2states make up a substantial percentage of the low energy spectral weight, i.e. approximately 74% as determined from the integration of the j-resolved spectral function in the 0 to -1.64 eV energy range. The results in our work are not only of relevance to iridium based materials, but more generally to the study of multi-orbital materials with closely spaced energy scales. © 2022, CC BY-NC-ND.

关键词： Electron-electron interactions

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Coupled-Channel Interpretation of the LHCb Double-J/ψ Spectrum and Hints of a New State Near the J/ψJ/ψ Threshold

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Physical Review Letters 2021年第13期126卷 132001-132001页

作者： Xiang-Kun Dong Vadim Baru Feng-Kun Guo Christoph Hanhart Alexey Nefediev CAS Key Laboratory of Theoretical Physics Institute of Theoretical Physics Chinese Academy of Sciences Zhong Guan Cun East Street 55 Beijing 100190 China School of Physical Sciences University of Chinese Academy of Sciences Beijing 100049 China Helmholtz-Institut für Strahlen- und Kernphysik and Bethe Center for Theoretical Physics Universität Bonn D-53115 Bonn Germany Institute for Theoretical and Experimental Physics NRC “Kurchatov Institute” Moscow 117218 Russia P.N. Lebedev Physical Institute of the Russian Academy of Sciences 119991 Leninskiy Prospect 53 Moscow Russia Institute for Advanced Simulation Institut für Kernphysik and Jülich Center for Hadron Physics Forschungszentrum Jülich D-52425 Jülich Germany Moscow Institute of Physics and Technology 141700 Institutsky lane 9 Dolgoprudny Moscow Region Russia

Recently, the LHCb Collaboration reported pronounced structures in the invariant mass spectrum of J/ψ pairs produced in proton-proton collisions at the Large Hadron Collider. In this Letter, we argue that the data can be very well described within two variants of a coupled-channel approach employing T matrices consistent with unitarity: (i) with just two channels, J/ψJ/ψ and ψ(2S)J/ψ, as long as energy-dependent interactions in these channels are allowed, or (ii) with three channels J/ψJ/ψ, ψ(2S)J/ψ, and ψ(3770)J/ψ with just constant contact interactions. Both formulations hint at the existence of a near-threshold state in the J/ψJ/ψ system with the quantum numbers JPC=0++ or 2++, which we refer to as X(6200). We suggest experimental tests to check the existence of this state and discuss what additional channels need to be studied experimentally to allow for distinctive tests between the two mechanisms proposed. If the molecular nature of X(6200), as hinted by the three-channel approach, is confirmed, many other double-quarkonium states should exist driven by the same binding mechanism. In particular, there should be an ηcηc molecule with a similar binding energy.

关键词： Hadron-hadron interactions Exotic mesons Hadrons Quarkonia

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Corrigendum to “Optimization design of horizontal well fracture stage placement in shale gas reservoirs based on an efficient variable-fidelity surrogate model and intelligent algorithm” [Energy Rep. 8 (2022) 3589–3599]

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Energy Reports 2022年 8卷 14516-14516页

作者： Guoxiang Zhao Yuedong Yao Lian Wang Caspar Daniel Adenutsi Dong Feng Wenwei Wu State Key Laboratory of Petroleum Resources and Prospecting College of Petroleum Engineering China University of Petroleum (Beijing) Beijing 102249 China Department of Chemical and Petroleum Engineering University of Calgary Calgary Alberta T2N 1N4 Canada Reservoir Simulation Laboratory Department of Petroleum Engineering Faculty of Civil and Geo-Engineering Kwame Nkrumah University of Science and Technology Kumasi Ghana Ningbo Fengcheng Advanced Energy Materials Research Institute Co. Ltd. Ningbo 315000 China

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DeePMD-kit v2: A software package for Deep Potential models

arXiv

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arXiv 2023年

作者： Zeng, Jinzhe Zhang, Duo Lu, Denghui Mo, Pinghui Li, Zeyu Chen, Yixiao Rynik, Marián Huang, Li'ang Li, Ziyao Shi, Shaochen Wang, Yingze Ye, Haotian Tuo, Ping Yang, Jiabin Ding, Ye Li, Yifan Tisi, Davide Zeng, Qiyu Bao, Han Xia, Yu Huang, Jiameng Muraoka, Koki Wang, Yibo Chang, Junhan Yuan, Fengbo Bore, Sigbjørn Løland Cai, Chun Lin, Yinnian Wang, Bo Xu, Jiayan Zhu, Jia-Xin Luo, Chenxing Zhang, Yuzhi Goodall, Rhys E.A. Liang, Wenshuo Singh, Anurag Kumar Yao, Sikai Zhang, Jingchao Wentzcovitch, Renata Han, Jiequn Liu, Jie Jia, Weile York, Darrin M. Weinan, E. Car, Roberto Zhang, Linfeng Wang, Han Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China College of Electrical and Information Engineering Hunan University Changsha China Yuanpei College Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Department of Experimental Physics Comenius University Mlynská Dolina F2 Bratislava842 48 Slovakia Center for Quantum Information Institute for Interdisciplinary Information Sciences Tsinghua University Beijing100084 China Center for Data Science Peking University Beijing100871 China ByteDance Research Zhonghang Plaza No. 43 North 3rd Ring West Road Haidian District Beijing China College of Chemistry and Molecular Engineering Peking University Beijing100871 China Baidu Inc. Beijing China Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University Zhejiang Hangzhou China Westlake AI Therapeutics Lab Westlake Laboratory of Life Sciences and Biomedicine Zhejiang Hangzhou China Department of Chemistry Princeton University PrincetonNJ08544 United States SISSA Scuola Internazionale Superiore di Studi Avanzati Trieste34136 Italy Laboratory of Computational Science and Modeling Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Department of Physics National University of Defense Technology Hunan Changsha410073 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing China University of Chinese Academy of Sciences Beijing China School of Electronics Engineerin

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments. © 2023, CC BY-NC-ND.

关键词： Molecular dynamics

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Author Correction: Stabilization of layered lithium-rich manganese oxide for anion exchange membrane fuel cells and water electrolysers

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Nature Catalysis 2024年 604页

作者： Xuepeng Zhong Lijun Sui Menghao Yang Jiwei Ma Toshinari Koketsu Malte Klingenhof Peter Strasser Sören Selve Kyle G. Reeves Chuangxin Ge Lin Zhuang Wang Hay Kan Maxim Avdeev Miao Shu Nicolas Alonso-Vante Jin-Ming Chen Shu-Chih Haw Chih-Wen Pao Yu-Chung Chang Yunhui Huang Zhiwei Hu Shanghai Key Laboratory for R&D and Application of Metallic Functional Materials Institute of New Energy for Vehicles School of Materials Science and Engineering Tongji University Shanghai China Department of Chemistry Technical University Berlin Berlin Germany Battery Materials Development Section Business Creation Sector R&D Center Mitsui Mining and Smelting Company Limited Saitama Japan Center for Electron Microscopy (ZELMI) Technical University Berlin Berlin Germany Maison de la Simulation CEA CNRS Université Paris-Sud UVSQ Université Paris-Saclay Gif-sur-Yvette France The Institute for Advanced Studies Wuhan University Wuhan China Spallation Neutron Source Science Center Dongguan China Institute of High Energy Physics Chinese Academy of Sciences Beijing China Australian Nuclear Science and Technology Organisation Kirrawee DC New South Wales Australia School of Chemistry The University of Sydney Sydney Australia Institute of Advanced Science Facilities Shenzhen China IC2MP UMR-CNRS 7285 University of Poitiers Poitiers France National Synchrotron Radiation Research Center Hsinchu Taiwan State Key Laboratory of Material Processing and Die and Mould Technology School of Materials Science and Engineering Huazhong University of Science and Technology Wuhan China Max Planck Institute for Chemical Physics of Solids Dresden Germany

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