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Absolute partial and total ionization cross sections of carbon monoxide with electron collision from 350 eV to 8000 eV

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Chinese Physics B 2024年第4期33卷 459-464页

作者： Taj Wali Khan 黄伟哲王恩亮单旭陈向军 Hefei National Research Center of physical sciences at the Microscale and department of Modern Physics University of Science and Technology of ChinaHefei 230026China

The absolute partial and total cross sections for electron impact ionization of carbon monoxide are reported for electron energies from 350 eV to 8000 *** product ions(CO^(+),C^(+),O^(+),CO^(2+),C^(2+),and O^(2+))are measured by employing an ion imaging mass spectrometer and two ion-pair dissociation channels(C^(+)+O^(+)and C^(2+)+O^(+))are *** absolute cross sections for producing individual ions and their total,as well as for the ion-pair dissociation channels are obtained by normalizing the data of CO^(+)to that of Ar^(+)from CO-Ar mixture target with a fixed 1:1 *** overall errors are evaluated by considering various kinds of uncertainties.A comprehensive comparison is made with the available data,which shows a good agreement with each other over the energy ranges that are *** work presents new cross-section data with electron energies above 1000 eV.

关键词： electron impact ionization cross sections carbon monoxide ion imaging mass spectrometer

Recent advances in protein conformation sampling by combining machine learning with molecular simulation

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Chinese Physics B 2024年第3期33卷 80-87页

作者：唐一鸣杨中元姚逸飞周运谈圆王子超潘瞳熊瑞孙俊力韦广红 department of Physics State Key Laboratory of Surface Physicsand Key Laboratory for Computational Physical Sciences (Ministry of Education)Shanghai 200438China

The rapid advancement and broad application of machine learning(ML)have driven a groundbreaking revolution in computational *** of the most cutting-edge and important applications of ML is its integration with molecular simulations to improve the sampling efficiency of the vast conformational space of large *** review focuses on recent studies that utilize ML-based techniques in the exploration of protein conformational *** first highlight the recent development of ML-aided enhanced sampling methods,including heuristic algorithms and neural networks that are designed to refine the selection of reaction coordinates for the construction of bias potential,or facilitate the exploration of the unsampled region of the energy ***,we review the development of autoencoder based methods that combine molecular simulations and deep learning to expand the search for protein ***,we discuss the cutting-edge methodologies for the one-shot generation of protein conformations with precise Boltzmann ***,this review demonstrates the promising potential of machine learning in revolutionizing our insight into the complex conformational ensembles of proteins.

关键词： machine learning molecular simulation protein conformational space enhanced sampling

“Buckets effect”in the kinetics of electrocatalytic reactions

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Journal of Energy Chemistry 2024年第2期89卷 388-396,I0010页

作者： Haowen Cui Yan-Xia Chen Hefei National Laboratory for physical sciences at Microscale Department of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026AnhuiChina

In this study,we systematically investigated the effect of proton concentration on the kinetics of the oxygen reduction reaction(ORR)on Pt(111)in acidic *** results demonstrate a rectangular hyperbolic relationship,i.e.,the ORR current excluding the effect of other variables increases with proton concentration and then tends to a constant *** consider that this is caused by the limitation of ORR kinetics by the trace oxygen concentration in the solution,which determines the upper limit of ORR kinetics.A model of effective concentration is further proposed for rectangular hyperbolic relationships:when the reactant concentration is high enough to reach a critical saturation concentration,the effective reactant concentration will become a constant *** could be due to the limited concentration of a certain reactant for reactions involving more than one reactant or the limited number of active sites available on the *** study provides new insights into the kinetics of electrocatalytic reactions,and it is important for the proper evaluation of catalyst activity and the study of structureperformance relationships.

关键词： Oxygen reduction reaction Kinetics Zero order Rectangular hyperbolic relationship pH effect

On the superconvergence of a WG method for the elliptic problem with variable coefficients

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Science China Mathematics 2024年第8期67卷 1899-1910页

作者： Junping Wang Xiaoshen Wang Xiu Ye Shangyou Zhang Peng Zhu Division of mathematical sciences National Science FoundationAlexandriaVA 22314USA department of Mathematics University of Arkansas at Little RockLittle RockAR 72204USA department of mathematical sciences University of DelawareNewarkDE 19716USA College of Data Science Jiaxing UniversityJiaxing 314001China

This article extends a recently developed superconvergence result for weak Galerkin(WG)approximations for modeling partial differential equations from constant coefficients to variable *** superconvergence features a rate that is two orders higher than the optimal-order error estimates in the usual energy and L^(2)*** extension from constant to variable coefficients for the modeling equations is highly *** underlying technical analysis is based on a sequence of projections and *** results confirm the superconvergence theory for second-order elliptic problems with variable coefficients.

关键词： weak Galerkin finite element methods superconvergence second-order elliptic problems stabilizerfree

Understanding Human and Machine Interaction from Decision Perspective: An Empirical Study Based on the Game of Go

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Journal of Systems Science & Complexity 2024年第2期37卷 647-667页

作者： ZHAO Ping LI Xuerong WANG Shouyang Academy of Mathematics and Systems Science Chinese Academy of SciencesBeijing 100190China School of mathematical sciences University of Chinese Academy of SciencesBeijing 100190China

The authors aim to interpret human and AI interactions from the decision *** authors decompose the interaction analysis into the following main components in the context of interactions:Individual behavior patterns,interaction relationships,and comprehensive *** authors interpret intertemporal decisions from a physical perspective and employ cross-discipline concepts and methodologies to extract the behavior characteristics of players in the empirical case *** the individual behavior patterns,the authors find that human players prefer short-term periods to AI in *** interaction relationship analysis reveals a dynamic relationship between possible short-term co-movement and nearly counter-movement in the long *** authors apply principal component analysis to descriptive indicators and discover a regular decision *** main behavior pattern of players in the game of Go is switching between careful and daring *** differences in the decision hierarchies imply a discrepancy of patience between humans and AI.

关键词： Coherence analysis decision hierarchy machine behaviour multitaper spectral analysis

A Local Tb Theorem for Square Functions and Parabolic Layer Potentials

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Acta Mathematica Sinica,English Series 2024年第8期40卷 1941-1966页

作者： Zhi Dan WANG Guo Ming ZHANG School of physical and mathematical sciences Nanjing Tech UniversityNanjing 211816P.R.China Frontiers Science Center for Nonlinear Expectations Ministry of EductionResearch Center for Mathematics and Interdisciplinary SciencesShandong UniversityQingdao266237P.R.China

In this paper,we give a locally parabolic version of Tb theorem for a class of vector-valued operators with off-diagonal decay in L^(2) and certain quasi-orthogonality on a subspace of L^(2),in which the testing functions themselves are also *** an application,we establish the boundedness of layer potentials related to parabolic operators in divergence form,defined in the upper half-space Rn+2+:={(x,t,λ)∈R^(n+1)×(0,∞)},with uniformly complex elliptic,L^(∞),t,λ-independent coefficients,and satisfying the De Giorgi/Nash estimates.

关键词： Local Tb theorems Calderon-Littlewood-Paley family Parabolic layer potentials Carleson measure estimates

Color-kinematics duality and dual conformal symmetry for a four-loop form factor in N=4 SYM

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Science China(Physics,Mechanics & Astronomy) 2024年第4期67卷 64-71页

作者： Guanda Lin Gang Yang Siyuan Zhang CAS Key Laboratory of Theoretical Physics Institute of Theoretical PhysicsChinese Academy of SciencesBeijing 100190China School of physical sciences University of Chinese Academy of SciencesBeijing 100049China School of Fundamental Physics and mathematical sciences Hangzhou Institute for Advanced StudyUCASHangzhou 310024China International Centre for Theoretical Physics Asia-Pacific Beijing/Hangzhou 310024China

We obtain the integrand of full-color four-loop three-point form factor of the stress-tensor supermultiplet in N=4 SYM,based on the color-kinematics(CK)duality and generalized unitarity *** result not only manifests all dual Jacobi relations via CK duality but also contains 133 free *** suggests the constructibility of the form factor at even higher loops via CK *** also find that the planar form factor has a hidden dual conformal symmetry in the lightlike limit of the operator momentum,which is checked up to four loops.

关键词： S-matrix supersymmetric model perturbative calculations

Recent advances in vacancy engineering for reliable lithiumsulfur batteries

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Rare Metals 2024年第2期43卷 455-477页

作者： Wen-Dong Liu Xiao Tang Jun-An Feng Chao-Yue Zhang Hao Liu Chuan Shi Xiao-Xian Zhao Jian-Jun Song College of Physics School of Chemistry and Chemical EngineeringQingdao UniversityQingdao266071China Faculty of Science Centre for Clean Energy TechnologySchool of Mathematical and Physical SciencesUniversity of Technology SydneySydneyNSW2007Australia department of Chemistry College of ScienceHebei Agricultural UniversityBaoding071001China

The high-energy-density and low-cost features endow lithium-sulfur batteries with broad application ***,many drawbacks,especially the detrimental shuttle effect,have hindered the further development of *** response,a lot of new structures have been applied to suppress the shuttle effect and promote the development of ***,vacancy engineering has gained the attention of researchers due to its unique electronic *** review aims to analyze the application of vacancy engineering in ***,the electrochemistry of LSBs has been systematically discussed and the existing challenges as well as improvement tactics of LSBs have also been ***,the preparation methods and characterization technologies of various vacancies are summarized,including oxygen vacancies,sulfur vacancies,selenium vacancies,other anion vacancies,cation vacancies,*** latest applications of vacancy engineering in LSBs are also summarized in this ***,some prospects and insights for further investigation and practical application of vacancy engineering in LSBs are put forward.

关键词： Lithium-sulfur batteries(LSBs) Defects Vacancy engineering Electronic structure Shuttle effect

Confluence of asymmetric catalysis and electrosynthesis in sustainable chemical transformations

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Science China Chemistry 2024年第3期67卷 755-758页

作者： Qinglin Zhang Kang Liang Chang Guo Hefei National Research Center for physical sciences at the Microscale and department of Chemistry University of Science and Technology of ChinaHefei 230026China

Electrosynthesis has gained widespread recognition for its extraordinary ability to precisely control the redox *** outstanding capability enables the direct conversion of non-functionalized substrates into reactive intermediates by utilizing easily accessible starting materials, eliminating the need for preliminary functionalization procedures and allowing for unconventional bond activations.

关键词： Confluence of asymmetric catalysis and electrosynthesis in sustainable chemical transformations