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Unimolecular Reactions of E-Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules

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Research 2024年第1期2023卷 809-824页

作者： Yan sun Bo Long donald G.Truhlar department of Physics Guizhou UniversityGuiyang 550025China College of Materials Science and Engineering Guizhou Minzu UniversityGuiyang 550025China department of Chemistry Chemical Theory Centerand Supercomputing InstituteUniversity of MinnesotaMinneapolisMN 55455-0431USA

The kinetics of Criegee intermediates are important for atmospheric ***,the quantitative kinetics of Criegee intermediates are still very limited,especially for those with hydroxy ***,we calculate rate constants for the unimolecular reaction of E-glycolaldehyde oxide[E-hydroxyethanal oxide,E-(CH_(2)OH)CHOO],for its reactions with H_(2)O and(H_(2)O)_(2),and for the reaction of the E-(CH_(2)OH)CHOO…H_(2)O complex with H_(2)*** the highest level of electronic structure,we use W3x-L//CCSd(T)-F12a/cc-pVdZ-F12 for the unimolecular reaction and the reaction with water and W3x-L//dF-CCSd(T)-F12b/jun-cc-pVdZ for the reaction with 2 water *** the dynamics,we use a dual-level strategy that combines conventional transition state theory with the highest level of electronic structure and multistructural canonical variational transition state theory with small-curvature tunneling with a validated density functional for the electronic structure.

关键词： structure kinetics molecular

Quantitative analysis and prediction of the sound field convergence zone in mesoscale eddy environment based on data mining methods

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Acta Oceanologica Sinica 2024年第5期43卷 110-120页

作者： Ming Li Yuhang Liu Yiyuan sun Kefeng Liu College of Advanced Interdisciplinary Studies National University of Defense TechnologyNanjing 211101China Jiangsu Ocean University Lianyungang 222061China College of Horticulture Forestry Sciences Huazhong Agricultural UniversityWuhan 430070China

The mesoscale eddy(ME)has a significant influence on the convergence effect in deep-sea acoustic *** paper use statistical approaches to express quantitative relationships between the ME conditions and convergence zone(CZ)*** on the Gaussian vortex model,we construct various sound propagation scenarios under different eddy conditions,and carry out sound propagation experiments to obtain simulation *** a large number of samples,we first adopt the unified regression to set up analytic relationships between eddy conditions and CZ *** sensitivity of eddy indicators to the CZ is quantitatively ***,we adopt the machine learning(ML)algorithms to establish prediction models of CZ parameters by exploring the nonlinear relationships between multiple ME indicators and CZ *** the research,we can express the influence of ME on the CZ quantitatively,and achieve the rapid prediction of CZ parameters in ocean *** prediction accuracy(R)of the CZ distance(mean R:0.9815)is obviously better than that of the CZ width(mean R:0.8728).Among the three ML algorithms,Gradient Boosting decision Tree has the best prediction ability(root mean square error(RMSE):0.136),followed by Random Forest(RMSE:0.441)and Extreme Learning Machine(RMSE:0.518).

关键词： convergence zone mesoscale eddy statistic analysis quantitative prediction machine learning

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Jigsaw-Sketch: a fast and accurate algorithm for finding top-k elephant flows in high-speed networks

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Science China(Information Sciences) 2024年第4期67卷 113-130页

作者： Boyu ZHANG He HUANG Yu-E sun Yang dU dan WANG School of Computer Science and Technology Soochow University School of Rail Transportation Soochow University

Finding top-k elephant flows in high-speed networks is one of the most fundamental network measurement tasks. It is more challenging than per-flow size estimation since the Ids and sizes of top-k flows must be tracked simultaneously. Most existing studies only record the Ids of a small number of elephant flows to fit their estimators in the extremely limited high-speed on-chip memory. However, these solutions need too many memory accesses when a packet arrives to track the elephant flows with high accuracy, which limits their practicability. Therefore, this paper proposes Jigsaw-Sketch, a new algorithm to find the top-k elephant flows with much fewer memory accesses while achieving high memory efficiency and accuracy. In this design, we propose a novel two-stage jigsaw storage scheme, which can capture the candidate top-k flows from massive network steams efficiently, and further find the top-k elephant flows with high memory efficiency and only a few memory accesses for each packet. Extensive experimental results based on real network traces show that Jigsaw-Sketch improves the packet processing throughput by at least 86%, while achieving smaller memory footprints and higher accuracy compared to the SOTA.

关键词： sketch top-$k$ network measurement elephant flow high-speed networks

Research on the generation method of seawater sound velocity model based on Perlin noise

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Acta Oceanologica Sinica 2024年第1期43卷 99-111页

作者： Zhimiao Chang Fuxing Han Zhangqing sun Zhenghui Gao xueqiu Wang College of Geoexploration Science and Technology Jilin UniversityChangchun 130026China

In the processing of conventional marine seismic data,seawater is often assumed to have a constant velocity ***,due to static pressure,temperature difference and other factors,random disturbances may often frequently in seawater *** impact of such disturbances on data processing results is a topic of theoretical *** seawater sound velocity is a difficult physical quantity to measure,there is a need for a method that can generate models conforming to seawater *** article will combine the Munk model and Perlin noise to propose a two-dimensional dynamic seawater sound velocity model generation method,a method that can generate a dynamic,continuous,random seawater sound velocity model with some regularity at large ***,the paper discusses the influence of the inhomogeneity characteristics of seawater on wave field propagation and *** results show that the seawater sound velocity model with random disturbance will have a significant influence on the wave field simulation and imaging results.

关键词： Munk model Perlin noise seawater inhomogeneity

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Advancements on metal oxide semiconductor photocatalysts in photo-electrochemical conversion of carbon dioxide into fuels and other useful products

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Frontiers in Energy 2024年第2期18卷 187-205页

作者： Jai PRAKASH Zhangsen CHEN Shakshi SAINI Gaixia ZHANG Shuhui sun department of Chemistry National Institute of Technology HamirpurHamirpur 177005India Institut National de la Recherche Scientifique(INRS) Centre Énergie Matériaux TélécommunicationsVarennes J3X 1P7Canada department of Chemistry Indian Institute of Technology MandiHimachal PradeshIndia department of Electrical Engineering École de Technologie SupérieureMontréal H3C 1K3Canada

due to its fascinating and tunable optoelectronic properties,semiconductor nanomaterials are the best choices for multidisciplinary ***,the use of semiconductor photocatalysts is one of the promising ways to harness solar energy for useful applications in the field of energy and *** recent years,metal oxide-based tailored semiconductor photocatalysts have extensively been used for photocatalytic conversion of carbon dioxide(CO_(2))into fuels and other useful products utilizing solar *** is very significant not only from renewable energy consumption but also from reducing global warming point of *** current research activities are promising for a better future of *** present mini-review is focused on recent developments(2–3 years)in metal oxide semiconductor hybrid photocatalysts-based photo-electrochemical conversion of CO_(2)into fuels and other useful ***,general mechanism of photo-electrochemical conversion of CO_(2)into fuels or other useful products has been ***,various metal oxide-based emerging hybrid photocatalysts including tailoring of their morphological,compositional,and optoelectronic properties have been discussed with emphasis on their role in enhancing photoelectrochemical ***,mechanism of their photo-electrochemical reactions and applications in CO_(2)conversion into fuels/other useful products have been ***,challenges and future prospects have been discussed followed by a summary.

关键词： metal-oxide semiconductors nanohybrid photocatalysts photo-electrochemical CO_(2)conversion tailoring morphology fuels challenges and future prospects

Study of the ability of SWOT to detect sea surface height changes caused by internal solitary waves

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Acta Oceanologica Sinica 2024年第5期43卷 54-64页

作者： Hao Zhang Chenqing Fan Lina sun Junmin Meng First Institute of Oceanography Ministry of Natural ResourcesQingdao 266061China Technology Innovation Center for Ocean Telemetry Ministry of Natural ResourcesQingdao 266061China College of Oceanography and Space Informatics China University of Petroleum(Huadong)Qingdao 266580China

Surface Water and Ocean Topography(SWOT)is a next-generation radar altimeter that offers high resolution,wide swath,imaging *** has provided free public data worldwide since december *** paper aims to preliminarily analyze the detection capabilities of the Ka-band radar interferometer(KaRIn)and Nadir altimeter(NALT),which are carried out by SWOT for internal solitary waves(ISWs),and to gather other remote sensing images to validate SWOT *** effectively detects ISW surface features and generates surface height variation maps reflecting the modulations induced by ***,its swath width does not completely cover the entire wave packet,and the resolution of L2/L3 level products(about 2 km)cannot be used to identify ISWs with smaller ***,significant wave height(SWH)images exhibit blocky structures that are not suitable for ISW studies;sea surface height anomaly(SSHA)images display systematic leftright *** optimize this imbalance using detrending methods;however,more precise treatment should commence with L1-level *** analysis based on L3-level SSHA data indicates that the average SSHA variation induced by ISWs ranges from 10 cm to 20 *** disturbed by ISWs record unusually elevated SWH and SSHA values,rendering the data unsuitable for analysis and necessitating targeted corrections in future retracking *** the normalized radar cross section,Ku-band and four-parameter maximum likelihood estimation retracking demonstrated greater sensitivity to minor changes in the sea surface,making them more suitable for ISW *** conclusion,SWOT demonstrates outstanding capabilities in ISW detection,significantly advancing research on the modulation of the sea surface by ISWs and remote sensing imaging mechanisms.

关键词： internal solitary waves Surface Water and Ocean Topography(SWOT) Ka-band radar interferometer(KaRIn) Nadir altimeter(NALT) sea surface height anomaly(SSHA) normalized radar cross section(NRCS)

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First-principles study on the electronic structure of Pb_(10−x)Cu_(x)(PO_(4))_(6)O(x=0,1)

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Journal of Materials Science & Technology 2024年第4期171卷 66-70页

作者： Junwen Lai Jiangxu Li Peitao Liu Yan sun xing-Qiu Chen Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China

Recently,Lee et *** the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arxiv:2307.12008,arxiv:2307.12037).Remarkably,the claimed superconductivity can persist up to 400 K at ambient *** the experimental im-plication,the electronic structure of LK-99 has not yet been ***,we investigate the electronic structures of LK-99 and its parent compound using first-principles calculations,aiming to elucidate the doping effects of *** results reveal that the parent compound Pb_(10)(PO_(4))_(6)O is an insulator,while Cu doping induces an insulator-metal transition and thus volume *** band structures of LK-99 around the Fermi level are featured by a half-filled flat band and a fully-occupied flat *** two very flat bands arise from both the 2p orbitals of 1/4-occupied O atoms and the hybridization of the 3d orbitals of Cu with the 2p orbitals of its nearest-neighboring O ***,we observe four van Hove singularities on these two flat ***,we show that the flat band structures can be tuned by including electronic correlation effects or by doping different *** find that among the considered doping elements(Ni,Cu,Zn,Ag,and Au),both Ni and Zn doping result in the gap opening,whereas Au exhibits doping effects more similar to Cu than *** work establishes a foundation for fu-ture studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.

关键词： First-principles calculations density functional theory Electronic structur e Superconductivity Flat bands Strongly correlated electrons

Real-time pore structure evolution difference between deep and shallow coal during gas adsorption:A study based on synchrotron radiation small-angle x-ray scattering

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Particuology 2024年第4期87卷 114-123页

作者： Yingfeng sun Shuaipeng Zhu Fei xie Chujian Han Yixin Zhao Zetian Zhang Research Institute of Macro-Safety Science University of Science and Technology BeijingBeijing100083China Schoolof Civiland Resource Engineering University of Science and Technology BeijingBeijing100083China National Synchrotron Radiation Laboratory University of Science and Technology of ChinaHefei230029China Beijing Key Laboratory for Precise Mining of Intergrown Energy and Resources China University of Mining and Technology(Beijing)Bejing10003 China School of Energy and Mining Engineering China University of Mining and Technology(Beijing)Beijing100083China Key Laboratory of deep Earth Science and Engineering(Sichuan University) Ministry of EducationChengdu610065China

Coal seam CO_(2) sequestration is an important option to address global warming.A better knowledge on coal pore structure evolution during gas adsorption can provide guidance for coal seams CO_(2) ***,few investigations on the pore structure evolution differences between the deep and shallow coal were conducted during gas *** this study,based on the real-time synchrotron radiation small-angle x-ray scattering(SAxS)observation,the average pore diameter and pore surface fractal dimension evolution differences between deep and shallow coal were investigated from the as-pects of coal compositions and stress *** types of coal deformation(inner-swelling and outer-swelling)coexist during gas *** compositions have significant impact on the dominance of deformation *** dominance of inner-swelling in deep coal is induced by the higher ash contents,and there is the decrease of average pore diameter during gas *** impact of stress-history(burial depth)on adsorption-induced deformation is more prominent than that of gas adsorption *** deep coal,the surface fractal dimension evolution presents a negative correlation with the evolution of pore *** shallow coal,the surface fractal dimension evolution presents a Langmuir-type correlation with the adsorption time.

关键词： Coal Gas adsorption Synchrotron radiation small-angle x-ray scattering Pore diameter Surface fractal dimension

Bioinformatic approaches of liquid–liquid phase separation in human disease

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中华医学杂志(英文版) 2024年第16期137卷 1912-1925页

作者： sun Jun Chen Yilong Bi Ruiye Yuan Yong Yu Haopeng department of Thoracic Surgery and West China Biomedical Big data Center West China Hospital Sichuan University Chengdu Sichuan China Med.x.Center for Informatics Sichuan University Chengdu Sichuan China department of Orthognathic and TMJ Surgery State Key Laboratory of Oral Diseases National Clinical Research Center for Oral Diseases West China Hospital of Stomatology Sichuan University Chengdu Sichuan China

Biomolecular aggregation within cellular environments via liquid–liquid phase separation (LLPS) spontaneously forms droplet-like structures, which play pivotal roles in diverse biological processes. These structures are closely associated with a range of diseases, including neurodegenerative disorders, cancer and infectious diseases, highlighting the significance of understanding LLPS mechanisms for elucidating disease pathogenesis, and exploring potential therapeutic interventions. In this review, we delineate recent advancements in LLPS research, emphasizing its pathological relevance, therapeutic considerations, and the pivotal role of bioinformatic tools and databases in facilitating LLPS investigations. Additionally, we undertook a comprehensive analysis of bioinformatic resources dedicated to LLPS research in order to elucidate their functionality and applicability. By providing comprehensive insights into current LLPS-related bioinformatics resources, this review highlights its implications for human health and disease.

关键词： Phase separation Liquid–liquid phase separation disease Phase separation databases Bioinformatic tools