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A deep learning interatomic potential suitable for simulating radiation damage in bulk tungsten

Tungsten 2024年第2期6卷 304-322页

作者： Chang-Jie Ding Ya-Wei lei Xiao-Yang wang Xiao-{2.n {2. Xiang-Yan {2. Yan-Ge zhang Yi-Chun Xu Chang-Song liu Xue-Bang Wu Key Laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island University of Science and Technology of ChinaHefei 230026China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1/2. loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 12. eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.

关键词： Machine learning Deep learning Interatomic potential Radiation damage Tungsten

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Polaron interfacial entropy as a route to high thermoelectric performance in DAE-doped PEDOT:PSS films

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National Science Review 2024年第3期11卷 259-270页

作者： Jiajia zhang Caichao Ye Genwang Wei {2.ang Guo Yuhang Cai Zhi {2. Xinzhi Wu Fangyi Sun Qikai {2. Yupeng wang Huan {2. Yuchen {2. Shuaihua wang Wei Xu Xuefeng Guo Wenqing zhang Weishu liu Department of Materials Science and Engineering Southern University of Science and Technology academy for Advanced Interdisciplinary Studies and Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Department of Mechanical and Energy Engineering Southern University of Science and Technology beijing National Laboratory for Molecular Sciences Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences College of Chemistry and Molecular Engineering National Biomedical Imaging Centre Peking University Guangdong Provincial Key Laboratory of Functional Oxide Materials and Devices Southern University of Science and Technology

Enhancing the thermoelectric transport properties of conductive polymer materials has been a long-term challenge, in spite of the success seen with molecular doping strategies. However, the strong coupling between the thermopower and the electrical conductivity limits thermoelectric performance. Here, we use polaron interfacial occupied entropy engineering to break through this intercoupling for a PEDOT:PSS(poly（3,4-ethylenedioxythiophene）-poly（4-styrenesulfonate）) thin film by using photochromic diarylethene（DAE） dopants coupled with UV-light modulation. With a 10-fold enhancement of the thermopower from 13.5 μV K-1to 135.4 μV K-1and almost unchanged electrical conductivity, the DAE-doped PEDOT:PSS thin film achieved an extremely high power factor of 52..2. μW m-1K-2.rom an original value of 6.78 μW m-1K-2. The thermopower was positively correlated with the UV-light intensity but decreased with increasing temperature, indicating resonant coupling between the planar closed DAE molecule and PEDOT. Both the experiments and theoretical calculations consistently confirmed the formation of an interface state due to this resonant coupling. Interfacial entropy engineering of polarons could play a critical role in enhancing the thermoelectric performance of the organic film.

关键词： thermoelectric PEDOT: PSS interfacial occupied entropy resonant coupling UV-light modulation

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Structural stability of infinite-layer CaCuO_2.under high pressure

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chinese Science Bulletin 2003年第12期48卷 1201-1203页

作者： QIN Xiaomei1,2. HONG Ming1,2. zhang Gongmu1,2. MAI Wenjie1,2. li Fengying1,2. YU Richeng1,2. {2. Jing2.3 & JIN Changqing1,2.1. institute of Physics, chinese academy of Sciences, beijing 100080, china 2. beijing High Pressure Research Center, beijing 100080, china 3. institute of High Energy Physics, chinese academy of Sciences, beijing 100039, china Correspondence should be addressed to Jin Changqing (e-mail: cqjin@ ***) institute of Physics Chinese Academy of Sciences Beijing 100080 China beijing High Pressure Research Center Beijing 100080 China institute of High Energy Physics Chinese Academy of Sciences Beijing 100039 China

In situ high-pressure energy dispersive X-ray diffraction measurements on polycrystalline powder Ca-CuO2.with an infinite layer structure (IL CaCuO2. have been performed by using diamond anvil cell (DAC) instrument with synchrotron radiation. The results suggest that the crystal structure of IL CaCuO2.is stable under pressure up to 30 GPa at room temperature. According to Birch-Murn- aghan equation of state, assuming pressure derivative 4,=0Bthe bulk modulus B0=181 ?9 GPa is obtained.

关键词： infinite-layer CaCuO2 synchrotron radiation high pressure energy dispersive X-ray diffraction.

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Characteristics and influencing factors of greenhouse gas emissions from reservoirs in the Yellow River Basin:A Meta-analysis

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Science china Earth Sciences 2024年第7期67卷 2210-2225页

作者： Shurui HUANG Peijia zhang Wenxiu ZHENG Jiajia zhang Yang {2. Yuanjian wang Enhui JIANG Shaoda liu Xinghui XIA State Key Laboratory of Water Environment Simulation School of EnvironmentBeijing Normal UniversityBeijing 00875China Yellow River institute of Hydraulic Research Yellow River Conservancy CommissionZhengzhou 450003China

Reservoir construction and operation profoundly alter the hydrological,hydrodynamic,and carbon and nitrogen cycling processes of ***,current research still lacks a systematic understanding of the characteristics of greenhouse gas(GHG)emissions from reservoirs in arid/semi-arid *** study integrates existing monitoring data to discuss the characteristics of GHG emissions from reservoirs in the Yellow River Basin and illustrate the controlling factors and underlying mechanism of these *** results indicate that while CO_(2. emission flux from reservoirs is lower than that from river channels,the emission fluxes of CH_(4) and N_(2.O are 1.9 times and 10 times those from rivers,respectively,indicating that the emission of GHG with stronger radiative effect is significantly enhanced in *** to the reservoirs in humid climates(e.g.,the Three Gorges Reservoir),reservoirs in the Yellow River Basin exhibit relatively lower emissions of CO_(2. and CH_4 due to lower organic matter concentrations,but significantly higher N_(2.O emissions due to higher nitrogen *** Carlo simulations for 2.7 reservoirs in the Yellow River Basin showed that total emission of the three GHGs is 3.05 Tg CO_(2.-eq yr^(-1),accounting for 0.39% of the total emission from global reservoirs and lower than the area percentage of the basin(0.53%).This study has important implications on revealing the GHG emission characteristics and control mechanisms of reservoirs in arid/semi-arid regions.

关键词： Yellow River Basin Reservoir Greenhouse gas Emission flux Water quality

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Crustal structure of Gondwana-and Yangtze-typed blocks:An example by wide-angle seismic profile from Menglian to Malong in western Yunnan

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Science china Earth Sciences 2005年第11期48卷 1828-1836页

作者： zhang Zhongjie1, BAI Zhiming1, wang Chunyong2. TENG Jiwen1, Lü Qingtian3, {2. Ji{2.ang1, SUN Shanxue1 & wang Xinzheng1 1. institute of Geology and Geophysics, chinese academy of Sciences, beijing 10002., china 2. institute of Geophysics, chinese Seismological Bureau, beijing 100081, china 3. institute of Deposition Resource, chinese academy of Geological Sciences, beijing 100037, china 1. institute of Geology and Geophysics Chinese Academy of Sciences 100029 Beijing China 2. institute of Geophysics Chinese Seismological Bureau 100081 Beijing China 3. institute of Deposition Resource Chinese Academy of Geological Sciences 100037 Beijing China

The wide-angle seismic profile between Menglian and Malong crosses the Baoshan block (Gondwana-typed), and Simao and southwestern Yangtze blocks (Yangtze-typed). By in-terpreting the wide-angle seismic data, we obtained the seismic crust/upper mantle structure of P-wave velocities together with the seismic reflections of these three blocks, Changning- Menglian and Mojiang suture zones among the mentioned three blocks. Our interpreting results demonstrate that the P-wave crustal velocity of Simao block is slower than that of Baoshan and southwestern Yangtze block and the crustal thickness gradually thickens from the Baoshan block, Simao to southwestern Yangtze block. Crustal reflection patterns of these three blocks have dis-tinct differences too. For the Gondwana-typed blocks, seismic reflections in the upper crust are well developed while in middle-lower crust they are very weak. The crustal reflections in the Yangtze block are very well developed. The crustal reflection patterns in Simao and southwest-ern Yangtze blocks are distinguishable. The average thickness of the crust in the studied area is about 40 km. And we make some discussions on the crustal thickening model of the three blocks in western Yunnan and tectonic setting of seismic developing and interaction of Gondwana and Yangtze blocks.

关键词： Gondwana blocks,Yangtze blocks,wide-angle profile,crustal structure,tectonic setting

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The Porous Nanocarbons with Polynuclear Aromatic Cores

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CCS Chemistry 2024年第10期6卷 2427-2438页

作者： Chenxi Zhou Ruoning li Yan Chen Xinyue liu Haisong Zhao Xue-Qing Yang Zhongjie Ren Dong {2. Zhaohui {2. lei zhang beijing Advanced Innovation Center for Soft Matter Science and Engineering State Key Lab of Organic-Inorganic CompositesBeijing University of Chemical TechnologyBeijing 100029 CAS Key Laboratory of Molecular Nanostructure and Nanotechnology CAS Research/Education Center for Excellence in Molecular SciencesBeijing National Laboratory for Molecular Sciences(BNLMS)Institute of ChemistryChinese Academy of SciencesBeijing 100190 Key Laboratory of Organic Optoelectronics and Molecular Engineering Department of ChemistryTsinghua UniversityBeijing 100084

Three porous nanocarbons,1–3 that comprise pyrene,corannulene,and coronene cores encircled by cyclo-meta-phenylene(CMP)interconnections,have been synthesized and *** interconnected CMPs caused different curvatures of the cores and imparted high solubility,large bathochromic shift,strong fluorescence,and low reduction potential to the *** solution,these porous nanocarbons existed as a complex mixture of dynamic processes that certainly influenced one another within any single molecule,leading to a set of rather simple proton nuclear magnetic resonance(^(1)H NMR)*** crystal X-ray diffraction and computational minimum energy analysis revealed the boatand saddle-like conformations of 1–3 in the solid state,significantly deviating from their conformations on the Au(111)***,both 1 and 2.could form 2.1 complexes with C_(60),accompanied by adaptive geometry *** addition,1 served as a sky-blue emitter for an organic light-emitting diode(OLED).This work gives access and insights into a model system consisting of porous nanocarbons with intriguing supramolecular and optoelectronic properties.

关键词： porous nanocarbon cyclophenylenes aromatic core structural dynamics crystal packing

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How do lateral septum projections to the ventral CA1 influence sociability?

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Neural Regeneration Research 2024年第8期19卷 1789-1801页

作者： Dan wang Di Zhao Wentao wang Fengai Hu Minghu Cui Jing {2. Fantao Meng Cuilan {2. Changyun Qiu Dunjiang {2. Zhicheng Xu Yameng wang Yu zhang Wei li Chen li Department of Rehabilitation Medicine Binzhou Medical University HospitalBinzhouShandong ProvinceChina Medical Research Center Binzhou Medical University HospitalBinzhouShandong ProvinceChina institute for Metabolic&Neuropsychiatric Disorders Binzhou Medical University HospitalBinzhouShandong ProvinceChina Department of Psychology Binzhou Medical University HospitalBinzhouShandong ProvinceChina College of Nursing Binzhou Medical UniversityBinzhouShandong ProvinceChina

Social dysfunction is a risk factor for several neuropsychiatric *** studies have shown that the lateral septum(LS)-related pathway plays a critical role in mediating social *** r,the role of the connections between the LS and its downstream brain regions in social behavio rs remains unclea *** this study,we conducted a three-chamber test using electrophysiological and chemogenetic approaches in mice to determine how LS projections to ventral CA1(vCA1)influence *** res ults showed that gamma-aminobutyric acid(GABA)-e rgic neuro ns were activated following social experience,and that social behavio rs were enhanced by chemogenetic modulation of these ***,LS GABAergic neurons extended their functional neural connections via vCA1 glutamatergic pyramidal neurons,and regulating LSGABA→vCA1Gluneural projections affected social behaviors,which were impeded by suppressing LSprojecting vCA1 neuronal activity or inhibiting GABAAreceptors in *** findings support the hypothesis that LS inputs to the vCA1 can control social prefe rences and social novelty *** findings provide new insights rega rding the neural circuits that regulate sociability.

关键词： chemogenetics GABA receptor GABAergic neurons glutamatergic neurons lateral septum neural excitability neural projection social novelty social preference ventral CA1

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Intelligent Recognition Using Ultralight Multifunctional Nano‑Layered Carbon Aerogel Sensors with Human‑like Tactile Perception

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Nano-Micro Letters 2024年第1期16卷 172-186页

作者： Huiqi Zhao Yizheng zhang lei Han Weiqi Qian Jiabin {2. Heting Wu Jingchen li Yuan Dai Zhengyou zhang Chris RBowen Ya Yang CAS Center for Excellence in Nanoscience Beijing Key Laboratory of Micro‑Nano Energy and SensorBeijing Institute of Nanoenergy and NanosystemsChinese Academy of SciencesBeijing 101400People’s Republic of China Tencent Robotics X Shenzhen 518054People’s Republic of China School of Nanoscience and Technology University of Chinese Academy of SciencesBeijing 100049People’s Republic of China Department of Mechanical Engineering University of BathBath BA27AKUK Center on Nanoenergy Research School of Physical Science and TechnologyGuangxi UniversityNanning 530004People’s Republic of China

Humans can perceive our complex world through multi-sensory *** limited visual conditions,people can sense a variety of tactile signals to identify objects accurately and ***,replicating this unique capability in robots remains a significant ***,we present a new form of ultralight multifunctional tactile nano-layered carbon aerogel sensor that provides pressure,temperature,material recognition and 3D location capabilities,which is combined with multimodal supervised learning algorithms for object *** sensor exhibits human-like pressure(0.04–100 kPa)and temperature(2..5–66.2.)detection,millisecond response times(11 ms),a pressure sensitivity of 92.2. kPa^(−1)and triboelectric durability of over 6000 *** devised algorithm has universality and can accommodate a range of application *** tactile system can identify common foods in a kitchen scene with 94.63%accuracy and explore the topographic and geomorphic features of a Mars scene with 100%*** sensing approach empowers robots with versatile tactile perception to advance future society toward heightened sensing,recognition and intelligence.

关键词： Multifunctional sensor Tactile perception Multimodal machine learning algorithms Universal tactile system Intelligent object recognition

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Density functional theory study of the reaction paths of reactions of CH3C（O）O2.radicals with HO2.in the gas phase

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Progress in Natural Science:Materials International 2006年第12期16卷 1269-1274页

作者： ZHOU Yuzhi~ 1,2., zhang Shaowen~1 and li Qianshu~1**(1. State Key Laboratory of Explosion Science and Technology, {2. institute of Technology, {2. 100081, china 2. {2. institute of Education, {2. 100044, china) [a]State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology Beijing China [b]beijing institute of Education Beijing China

A DFT study on the reactions between CH_3C（O）O_2.nd HO_2.adicals has been carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism with the formation of loosely bound intermediate complexes of reactants and products. The reaction prefers to occur on the triplet surface to produce peracetic acid (CH_3C（O）O_2.) and triplet O_2.olecule. The CH_3C（O）O_2. can further convert into CH_3C（O）O and HO radicals.

关键词： acetyl peroxy radicals HO2.radicals reaction mechanism DFT.

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Knowledge,Attitude,and Practice Towards Mpox and Associated Factors Among HIV-Infected Individuals—beijing Municipality,{2.,2.2.

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china CDC weekly 2024年第7期6卷 109-117,I0001,I0002页

作者： Yue Gu Ruiqi Ren Jing Han Wenqing Bai Yuanyuan zhang Haoliang {2. Zhaohe li Chao li Rui Song lei Zhou chinese Center for Disease Control and Prevention BeijingChina National Center for Infectious Diseases Beijing Ditan HospitalCapital Medical UniversityBeijingChina beijing Key Laboratory of Emerging Infectious Diseases Institute of Infectious DiseasesBeijing Ditan HospitalCapital Medical UniversityBeijingChina Nanjing Medical University Nanjing CityJiangsu ProvinceChina

Summary What is already known about this topic?Approximately 50%of patients with mpox are human immunodeficiency virus(HIV)-infected *** have shown that individuals with advanced HIV infection tend to have more severe... 详细信息

关键词： mortality Infect clinical

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