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Interaction of Magnesium Ion and Acetate Anion in Bulk Water:Toward High-Level Machine Learning Potential

Chinese Journal of Chemical Physics 2025年第1期38卷 95-101,I0056页

作者： Jiaying Gu Jin Xiao Xingyu Wu Xi Zhu Huimin Chen John ZHZhang Tong Zhu Ya Gao Zhixiang Yin School of Mathematics Physics and StatisticsShanghai University of Engineering ScienceShanghai 201620China Shanghai Engineering Research Center of Molecular Therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China CAS Key Laboratory of Quantitative Engineering Biology Shenzhen Institute of Synthetic BiologyShenzhen Institutes of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China NYU-ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200062China Department of Chemistry New York UniversityNew York 10003USA Collaborative Innovation Center of Extreme Optics Shanxi UniversityTaiyuan 030006China Shanghai Frontiers Science Research Center for Druggability of Cardiovascular Noncoding RNA Shanghai 201620China

Metal ions play crucial roles in various biologi-cal functions,in-cluding maintain-ing homeostasis,regulating mus-cle contraction,and facilitating enzyme ***,accurately simulating the interaction between metal ions and amino acid side chain analogs using high-level wave function theories remains challenging due to the significant computational costs *** this study,deep potential molecular dynamics(DeePMD)simulation was employed to investigate the solvation structure of the Mg^(2+)-Ac^(−)ion pair in aqueous *** address the computational bottleneck associated with expensive quan-tum mechanics(QM)methods,the Deep Kohn-Sham(DeePKS)approach was utilized,which allows us to generate highly accurate self-consistent energy functionals while significantly re-ducing computational *** root mean square error and mean absolute error of energies and atomic forces indicate close agreement between DeePKS predictions and QM strongly constrained and appropriately normed(SCAN)***,the neural network potential(NNP)generated using the SCAN-level dataset predicted by DeePKS exhibits high-er accuracy compared to previous work,which employed a moderate BLYP *** potential of mean force for the Mg^(2+)-Ac−system was further examined,revealing a prefer-ence for monodentate coordination of Mg^(2+)with a~5.8 kcal/mol energy barrier between bidentate and monodentate ***,this work provides a comprehensive,precise,and reliable methodology for investigating metal ions’properties in aqueous solutions.

关键词： Molecular dynamics simulation Umbrella sampling Neural network potential Machine learning

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Modulating p-type doping of two-dimensional material palladium diselenide

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Nano research 2024年第4期17卷 3232-3244页

作者： Jiali Yang Yu Liu En-Yang Wang Jinbo Pang Shirong Huang Thomas Gemming Jinshun Bi Alicja Bachmatiuk Hao Jia Shu-Xian Hu Chongyun Jiang Hong Liu Gianaurelio Cuniberti Weijia Zhou Mark H Rümmeli Institute for Advanced Interdisciplinary Research(iAIR) University of JinanJinan 250022China Institute for Materials Chemistry Leibniz Institute for Solid State and Materials Research Dresden(IFW Dresden)20 Helmholtz StrasseDresden 01069Germany State Key Lab of Transducer Technology Shanghai Institute of Microsystem and Information TechnologyChinese Academy of SciencesShanghai 200050China College of Energy Soochow Institute for Energy and Materials Innovations Soochow UniversitySuzhou 215006China Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province Soochow UniversitySuzhou 215006China School of Integrated Circuits University of Chinese Academy of SciencesBeijing 101408China Institute of Microelectronics of Tianjin Binhai New Area Tianjin 300451China Institute of Microelectronics Chinese Academy of SciencesBeijing 100029China Lukasiewicz Research Network PORT Polish Center for Technology DevelopmentStablowicka 147Wroclaw 54-066Poland School of Mathematics and Physics University of Science and Technology BeijingBeijing 100083China College of electronic information and optical engineering Nankai UniversityTianjin 300350China Centre of Polymer and Carbon Materials Polish Academy of SciencesM.Curie Sklodowskiej 34Zabrze 41-819Poland Center for Energy and Environmental Technologies VŠB-Technical University of Ostrava17.Listopadu 15Ostrava 70833Czech Republic State Key Laboratory of Crystal Materials Center of Bio&Micro/Nano Functional MaterialsShandong UniversityJinan 250100China Dresden Center for Computational Materials Science Technische Universität DresdenDresden 01062Germany Dresden Center for Intelligent Materials(GCL DCIM) Technische Universität DresdenDresden 01062Germany Institute for Materials Science and Max Bergmann Center of Biomaterials Technische Universität DresdenDresden 01069Germany Center for Advancing Electronics Dresden Technische Universität DresdenDresden 01069Germany

The van der Waals heterostructures have evolved as novel materials for complementing the Si-based semiconductor ***-10 noble metal dichalcogenides(e.g.,PtS_(2),PtSe_(2),PdS_(2),and PdSe_(2))have been listed into two-dimensional(2D)materials toolkit to assemble van der Waals *** them,PdSe_(2) demonstrates advantages of high stability in air,high mobility,and wide tunable ***,the regulation of p-type doping of PdSe_(2) remains unsolved problem prior to fabricating p–n junction as a fundamental platform of semiconductor ***,a quantitative method for the controllable doping of PdSe_(2) is yet to be *** this study,the doping level of PdSe_(2) was correlated with the concentration of Lewis acids,for example,SnCl_(4),used for *** the transfer characteristics,the threshold voltage(the gate voltage corresponding to the minimum drain current)increased after SnCl_(4) soaking ***_(2) transistors were soaked in SnCl_(4) solutions with five different *** threshold voltages from the as-obtained transfer curves were extracted for linear fitting to the threshold voltage versus doping concentration correlation *** study provides in-depth insights into the controllable p-type doping of PdSe_(2).It may also push forward the research of the regulation of conductivity behaviors of 2D materials.

关键词： two-dimensional(2D)materials Lewis acid treatment p-type doping field-effect transistors transfer characteristic

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Impact of Cation Vacancies on Leakage Current on TiN/ZrO2/TiN Capacitors Studied by Positron Annihilation

Impact of Cation Vacancies on Leakage Current on TiN/ZrO2/Ti...

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Joint e-Manufacturing and Design Collaboration Symposium (eMDC) & International Symposium on Semiconductor Manufacturing (ISSM)

作者： Akira Uedono Naomichi Takahashi Ryu Hasunuma Yosuke Harashima Yasuteru Shigeta Zeyuan Ni Hidefumi Matsui Akira Notake Atsushi Kubo Tsuyoshi Moriya Koji Michishio Nagayasu Oshima Shoji Ishibashi Faculty of Pure and Applied Science University of Tsukuba Tsukuba Ibaraki Japan Graduate School of Science and Technology Nara Institute of Science and Technology Ikoma Nara Japan S-Technology Development Center Tokyo Electron Technology Solutions Ltd. Nirasaki Yamanashi Japan SDC AI Development Department Tokyo Electron Ltd. Sapporo Hokkaido Japan Advanced Data Planning Department Tokyo Electron Ltd. Tokyo Japan Research Institute for Measurement and Analytical Instrumentation National Institute of Advanced Industrial Science and Technology Tsukuba Ibaraki Japan Research Center for Computational Design of Advanced Functional Materials National Institute of Advanced Industrial Science and Technology Tsukuba Ibaraki Japan

ISBN: (纸本)9781665471343

TiN/ZrO 2 /TiN capacitors were characterized using XRD, STEM, EDX, and monoenergetic positron beams. For an as-deposited ZrO 2 layer, an interlayer was formed in the layer. After post-deposition annealing at 550°C, the width of the interlayer expanded. The major vacancy-type defects in the ZrO 2 layer were determined to be a Zr-vacancy coupled with oxygen vacancies by the positron annihilation technique. After annealing, the size of these vacancies increased. The presence of the cation vacancies and their complexes in the ZrO 2 layer suggests that not only oxygen vacancies but also such defects play a role in the defect formation of the ZrO 2 layer and affect its electrical properties.

关键词： Annealing X-ray scattering Capacitors Positrons Semiconductor device manufacture Leakage currents

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Systematic Search for Stabilizing Dopants in ZrO2 and HfO2 Using First-Principles Calculations

Systematic Search for Stabilizing Dopants in ZrO2 and HfO2 U...

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Joint e-Manufacturing and Design Collaboration Symposium (eMDC) & International Symposium on Semiconductor Manufacturing (ISSM)

作者： Yosuke Harashima Hiroaki Koga Zeyuan Ni Takehiro Yonehara Michio Katouda Akira Notake Hidefumi Matsui Tsuyoshi Moriya Mrinal Kanti Si Ryu Hasunuma Akira Uedono Yasuteru Shigeta Graduate School of Science and Technology Nara Institute of Science and Technology Ikoma Nara Japan Department of Computational Science and Technology Research Organization for Information Science and Technology Tokyo Japan S-Technology Development Center Tokyo Electron Technology Solutions Ltd. Nirasaki Yamanashi Japan SDC AI Development Department Tokyo Electron Ltd. Sapporo Hokkaido Japan Advanced Data Planning Department Tokyo Electron Ltd. Tokyo Japan Center for Computational Sciences University of Tsukuba Tsukuba Ibaraki Japan Faculty of Pure and Applied Science University of Tsukuba Tsukuba Ibaraki Japan

ISBN: (纸本)9781665471343

In this study, we performed systematic search for dopants to stabilize the tetragonal structure of HfO 2 and ZrO 2 by using first-principles calculations. Whole impurity configurations within the supercell, more than 12,000 systems, are examined and the most stable configurations are assumed to be realized. We reveal the contributions of the dopants to the structural stability of tetragonal phase, and that Si or Ge significantly stabilize the tetragonal phase.

关键词： Temperature dependence Systematics Impurities Lattices Semiconductor device manufacture Germanium Silicon

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Biomedical data and AI

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science China Life sciences 2025年第5期68卷 1536-1540页

作者： Hao Xu Shibo Zhou Zefeng Zhu Vincenzo Vitelli Liangyi Chen Ziwei Dai Ning Yang Luhua Lai Shengyong Yang Sergey Ovchinnikov Zhuoran Qiao Sirui Liu Chen Song Jianfeng Pei Han Wen Jianfeng Feng Yaoyao Zhang Zhengwei Xie Yang-Yu Liu Zhiyuan Li Fulai Jin Hao Li Mohammad Lotfollahi Xuegong Zhang Ge Yang Shihua Zhang Ge Gao Pulin Li Qi Liu Jing-Dong Jackie Han Peking-Tsinghua Center for Life Sciences (CLS) Academy for Advanced Interdisciplinary StudiesPeking University Center for Quantitative Biology (CQB) Academy for Advanced Interdisciplinary StudiesPeking University Peking University-Tsinghua University-National Institute of Biological Sciences Joint Graduate Program Academy for Advanced Interdisciplinary StudiesPeking University Department of Physics University of Chicago School of Life Sciences Southern University of Science and Technology Peking University Chengdu Academy for Advanced Interdisciplinary Biotechnologies College of Chemistry and Molecular Engineering Peking University Department of Biotherapy Cancer Center and State Key Laboratory of BiotherapyWest China HospitalSichuan University Department of Biology Massachusetts Institute of Technology Lambic Therapeutics Inc. Changping Laboratory Al for Science Institute Key Laboratory of Computational Neuroscience and Brain-Inspired Intelligence Fudan University Department of Obstetrics and Gynecology West China Second University HospitalSichuan University Peking University International Cancer Institute and Peking University-Yunnan Baiyao International Medical Institute and State Key Laboratory of Natural and Biomimetic Drugs Department of Molecular and Cellular PharmacologySchool of Pharmaceutical SciencesPeking University Health Science CenterPeking University Channing Division of Network Medicine Department of MedicineBrigham and Women's Hospital and Harvard Medical School Center for Artificial Intelligence and Modeling the Carl R.Woese Institute for Genomic BiologyUniversity of Illinois Urbana-Champaign Department of Genetics and Genome Sciences School of Medicine and Department of Computer and Data Sciences and Department of Population and Quantitative Health SciencesCase Western Reserve University Department of Biochemistry and Biophysics University of California Sanger Institute Department of Automation Tsinghua University State Key Laboratory of Multimodal Artificial Intelligence Systems I

The development of artificial intelligence(AI) and the mining of biomedical data complement each other. From the direct use of computer vision results to analyze medical images for disease screening, to now integrating biological knowledge into models and even accelerating the development of new AI based on biological discoveries, the boundaries of both are constantly expanding, and their connections are becoming closer.

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Integrated Optimization of Underwater Acoustic Ship-Radiated Noise Recognition Using Relative GMM-MAP-UBM Approach

Integrated Optimization of Underwater Acoustic Ship-Radiated...

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Innovation in technology (INOCON), IEEE International Conference for

作者： K Mamatha Oluwadare Joshua Oyebode Arul Mary Rexy V S. Kaliappan D. Suganthi U. Hemamalini Department of Mathematics Vardhaman College of Engineering (Autonomous) Hyderabad Telangana India Department of Civil and Environmental Engineering Afe Babalola University Ado-Ekiti Ekiti State Nigeria Saveetha College of Liberal Arts and Sciences SIMATS Chennai India Division of Research and Development Lovely Professional University Jalandhar – Delhi Phagwara Punjab India Department of Computational Intelligence Saveetha College of Liberal Arts and Sciences SIMATS Chennai India Department of Information Technology Vels Institute of Science Technology & Advanced Studies (VISTAS) Chennai India

Due to the wealth of information it contains, ship radiated noise plays a crucial role in underwater acoustic signal processing for ship identification. The traditional approach to ship radiated noise detection is extremely inefficient and inaccurate since it relies excessively on the operator's prior knowledge and experience. While doing preprocessing, feature extraction, and training the model, make sure to keep the order of significance. The application of frequency component decomposition drives data preparation. researchers examine a wide variety of feature extraction approaches for application in ship-radiated noise detection, classifying the resulting features accordingly. Following feature extraction, with unified GMM-MAP-UBM models must be trained. Both GMM and UBM, which are considered state-of-the-art approaches, are surpassed by the proposed method. An improvement of 98.54% in accuracy was achieved after implementing the technique.

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White spot syndrome virus (WSSV) modulates lipid metabolism in white shrimp

Communications Biology

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Communications Biology 2023年第1期6卷 546页

作者： Ng, Yen Siong Cheng, Cheng-Shun Ando, Masahiro Tseng, Yi-Ting He, Shu-Ting Li, Chun-Yuan Cheng, Shu-Wen Chen, Yi-Min Kumar, Ramya Liu, Chun-Hung Takeyama, Haruko Hirono, Ikuo Wang, Han-Ching Department of Biotechnology and Bioindustry Sciences College of Bioscience and Biotechnology National Cheng Kung University Tainan Taiwan Research Organization for Nano and Life Innovations Waseda University Tokyo Japan International Center for the Scientific Development of Shrimp Aquaculture National Cheng Kung University Tainan Taiwan Department of Aquaculture National Pingtung University of Science and Technology Pingtung Taiwan Department of Life Science and Medical Bioscience Waseda University Tokyo Japan Computational Bio Big-Data Open Innovation Laboratory (CBBD-OIL) National Institute of Advanced Industrial Science and Technology Tokyo Japan Institute for Advanced Research of Biosystem Dynamics Waseda Research Institute for Science and Engineering Tokyo Japan Department of Marine Biosciences Tokyo University of Marine Science and Technology Tokyo Japan

In addition to the Warburg effect, which increases the availability of energy and biosynthetic building blocks in WSSV-infected shrimp, WSSV also induces both lipolysis at the viral genome replication stage (12 hpi) to provide material and energy for the virus replication, and lipogenesis at the viral late stage (24 hpi) to complete virus morphogenesis by supplying particular species of long-chain fatty acids (LCFAs). Here, we further show that WSSV causes a reduction in lipid droplets (LDs) in hemocytes at the viral genome replication stage, and an increase in LDs in the nuclei of WSSV-infected hemocytes at the viral late stage. In the hepatopancreas, lipolysis is triggered by WSSV infection, and this leads to fatty acids being released into the hemolymph. β-oxidation inhibition experiment reveals that the fatty acids generated by WSSV-induced lipolysis can be diverted into β-oxidation for energy production. At the viral late stage, WSSV infection leads to lipogenesis in both the stomach and hepatopancreas, suggesting that fatty acids are in high demand at this stage for virion morphogenesis. Our results demonstrate that WSSV modulates lipid metabolism specifically at different stages to facilitate its replication. © 2023, The Author(s).

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Applications of Carbon Nanotubes in the Internet of Things Era

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Nano-Micro Letters 2021年第12期13卷 14-28页

作者： Jinbo Pang Alicja Bachmatiuk Feng Yang Hong Liu Weijia Zhou Mark HRümmeli Gianaurelio Cuniberti Collaborative Innovation Center of Technology and Equipment for Biological Diagnosis and Therapy Institute for Advanced Interdisciplinary Research(iAIR)Universities of ShandongUniversity of JinanShandongJinan 250022People’s Republic of China PORT Polish Center for Technology Development Łukasiewicz Research NetworkUl.Stabłowicka 14754‑066 WrocławPoland Centre of Polymer and Carbon Materials Polish Academy of SciencesM.Curie‐Sklodowskiej 3441‑819 ZabrzePoland Department of Chemistry Southern University of Science and TechnologyShenzhen 518055People’s Republic of China State Key Laboratory of Crystal Materials Center of Bio&Micro/Nano Functional MaterialsShandong University27 Shandanan RoadJinan 250100People’s Republic of China College of Energy Institute for Energy and Materials InnovationsSoochow UniversitySuzhouSoochow 215006People’s Republic of China Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province Soochow UniversitySuzhou 215006People’s Republic of China Centre of Polymer and Carbon Materials Polish Academy of SciencesM.Curie Sklodowskiej 3441‑819 ZabrzePoland Institute for Complex Materials Leibniz Institute for Solid State and Materials Research Dresden(IFW Dresden)20 Helmholtz Strasse01069 DresdenGermany Institute of Environmental Technology VŠB-Technical University of Ostrava17.Listopadu 15Ostrava 70833Czech Republic Institute for Materials Science and Max Bergmann Center of Biomaterials Center for Advancing Electronics DresdenTechnische Universitat Dresden01069 DresdenGermany Dresden Center for Computational Materials Science Dresden Center for Intelligent Materials(GCL DCIM)Technische Universität Dresden01062 DresdenGermany

The post-Moore's era has boosted the progress in carbon nanotube-based ***,the 5 G communication and cloud computing stimulate the research in applications of carbon nanotubes in electronic *** this perspective,we deliver the readers with the latest trends in carbon nanotube research,including high-frequency transistors,biomedical sensors and actuators,brain–machine interfaces,and flexible logic devices and energy *** opportunities are given for calling on scientists and engineers into the emerging topics.

关键词： Carbon nanotubes Transistors Sensors Actuators Brain–machine interfaces Energy storage

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Solar Biomass Pyrolysis with Latent Heat Ballast

Solar Biomass Pyrolysis with Latent Heat Ballast

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Power and Energy Engineering (ICPEE), International Conference on

作者： Zhang Huili Baeyens Jan Dewil Raf Li Shuo Deng Yimin Reyes-Urrutia Andrés Venier César Martin Mazza Germán College of Life Science and Technology Beijing University of Chemical Technology Beijing China Beijing Advanced Innovation Centre for Soft Matter Science and Engineering Beijing University of Chemical Technology Beijing China Process and Environmental Technology Lab KU Leuven Sint-Katelijne-Waver Belgium Biotechnology and Alternative Energies Institute for Research and Development in Process Engineering Neuquén Argentina Research Center for Computational Methods CIMEC-CONICET National University of the Littoral Santa Fe Argentina

ISBN: (纸本)9781665420471

The concentrated solar-driven pyrolysis of biomass (sawdust) was examined in a fluidized bed reactor with 0.15 mI.D. and 0.3 m bed height, using cristobalite sand as bed material. The fluidized bed a reactor was fitted with in-bed tubes, filled with a phase change material with phase change temperature of 450 to 475°C. Four, 5 and 9 tube-inserts were examined. The solution with 5 tube-insert was experimentally demonstrated to considerably influence the bubble sizes and frequencies in the reactor, leading to an enhanced heat transfer from the irradiated reactor wall to the fluidized bed, and from the fluidized bed to the in-bed tubes. The steam assisted pyrolysis produced between 40 and 55 wt% of high-quality biochar (BET $\gg 100 m^{2}$/g), about 20 to 25 wt% of oxygenated bio-oil and the balance as syngas. The operation at moderate temperature and with steam injection drives the pyrolysis reactor towards biochar production. In using the PCM-ballasted inserts, the temperature could be narrowly controlled within the selected operation range, whereas it was also possible to maintain the temperature at the required level for 15 to 20 minutes during non-sun periods.

关键词： Phase change materials Temperature distribution Electronic ballasts Software packages Electron tubes Biomass Temperature control

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Neural Correlates of Perceiving Animacy in Robotic Objects

Research Square

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research Square 2024年

作者： Yizhar, Or Maimon, Amber Tal, Zohar Wald, Iddo Yehoshua Erel, Hadas Friedman, Doron Zuckerman, Oren Amedi, Amir The Baruch Ivcher Institute for Brain Cognition and Technology Baruch Ivcher School of Psychology Reichman University Herzliya Israel Max Planck Institute for Human Development Research Group Adaptive Memory and Decision Making Germany Berlin Germany Computational Psychiatry and Neurotechnology Lab Department of Brain and Cognitive Sciences Ben Gurion University Be’er Sheva Israel Digital Media Lab Department of Mathematics and Computer Science University of Bremen Bremen Germany Proaction Laboratory Faculty of Psychology and Educational Sciences University of Coimbra Coimbra Portugal Media Innovation Lab Sammy Ofer School of Communications Reichman University Herzliya Israel Advanced Reality Lab Sammy Ofer School of Communications Reichman University Herzliya Israel

The prevalence of robots in modern society calls for gaining a fundamental understanding of the underlying principles of human-robot interaction. In particular, we need to understand how people perceive robots and how different physical and social characteristics affect this perception. Here, we examined the neural correlates of observing simple gestures performed by a non-humanoid social robot, focusing on the role of the Ventral Occipitotemporal (VOT) cortex in processing perceived animacy. Our results reveal that a broad bilateral cortical network is activated, comprising areas related to action observation, the social brain, and the visual cortex, including the VOT. We also found a correlation between the level of neural responses in the VOT, especially in the left hemisphere, and individual animacy ratings of the robotic object. This correlation provides a physical basis for such subjective ratings. These results suggest a complex representation of perceived animacy across the lateral-medial axis of the VOT, explained by spatial cortical location and the amplitude of neural responses. Furthermore, we discuss the implications of these findings for understanding how people perceive robots, their behaviors and intentions, which are crucial for developing social robots that can interact with humans more naturally. © 2024, CC BY.

关键词： Human robot interaction

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