Theoretical and computational chemistry has profoundly impacted a wide range of disciplines,from chemistry and physics to biology and materials science.In recent years,remarkable advances in electronic structure theor...Theoretical and computational chemistry has profoundly impacted a wide range of disciplines,from chemistry and physics to biology and materials science.In recent years,remarkable advances in electronic structure theory,molecular dynamics,and machine learning methods——coupled with increasingly powerful algorithms and software—have equipped chemists with an unprecedented arsenal of tools to tackle complex chemical problems.展开更多
This paper presents a theoretical model designed to predict the elastic response of simply supported cylindrical shells under internal explosion loads at arbitrary positions along the central axis.The model accounts f...This paper presents a theoretical model designed to predict the elastic response of simply supported cylindrical shells under internal explosion loads at arbitrary positions along the central axis.The model accounts for the propagation and attenuation effects of explosion waves over time and space.To accurately capture the varying impact area of the blast on the shell wall,the explosion wave function is divided into three distinct stages.By integrating classical shell theory and applying the Laplace transform solution method,the model provides an effective means of calculating the dynamic displacement response.The accuracy of the theoretical model is validated through finite element simulations across various cylinder radii.The strong agreement between theoretical and numerical results demonstrates the robustness of the model across a wide range of applications.This work provides a fundamental understanding of the dynamic behavior of cylindrical shells under internal blast loading,essential for enhancing safety and reliability in engineering applications.展开更多
Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,...Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,theoretical calculation,and experimental characterization to determine the detonation reaction zone width of CL-20-based aluminized explosive.In this study,the detonation reaction zone refers to the reaction zone between the von Neumann(VN)peak and sonic point,which usually means the so-called detonation driving zone(DDZ).For the machine learning prediction,an ensemble model integrating Random Forest and Support Vector Regression was developed to predict the reaction zone width using a dataset of 19 publicly available samples.For the theoretical calculation,the Wood-Kirkwood(W-K)detonation theory model was utilized to implement numerical calculation of the reaction zone structures,incorporating chemical reaction kinetics to describe the detonation reaction progress.In experimental characterization,the Photon Doppler Velocimetry(PDV)was applied with LiF as the optical window to measure the particle velocity profile of detonation products and derive the reaction zone width.The results indicate that the reaction zone width values are 0.25 mm,0.28 mm,and 0.26 mm obtained from machine learning prediction,theoretical calculation,and experimental characterization,respectively.The corresponding velocities at the Chapman-Jouguet(CJ)point are 1,938 m/s,2,047 m/s,and 1,982 m/s,respectively.The maximum relative deviation in reaction zone width among three methods is approximately 7.7%,while that for CJ particle velocity is approximately 3.3%.These results from all three methods agree well within engineering error.This validates the effectiveness of integrating machine learning prediction,theoretical calculation and advanced experimental techniques for studying the detonation reaction zone structures of high explosives.This research provides insights into the detonation reaction mechanism and reaction zone characteristics of CL-20-based aluminized explosive.展开更多
Time-delayed blasting is widely utilized in engineering to mitigate induced vibration hazards and enhance fragmentation.The underlying vibration reduction principle is the decrease of the charge weight per delay,while...Time-delayed blasting is widely utilized in engineering to mitigate induced vibration hazards and enhance fragmentation.The underlying vibration reduction principle is the decrease of the charge weight per delay,while the potential for further vibration reduction remains debated,largely due to unclear underlying mechanisms.In light of the popularization of electronic detonators and the representativeness of double-hole configurationsfor multiple blastholes,it is essential to investigate the vibration characteristics induced by time-delayed double blastholes.Therefore,a series of doubleborehole experimental blasts was conducted in an underground roadway to clarify the variation in vibration from single-hole to dual-hole conditions.Based on the experimental data and inherent limitations,an exact full-fieldtheoretical model was further employed to systematically analyze the effects of delay time,charge length,and borehole inclination angle on vibrations induced by various doublehole configurations.The experimental data and theoretical analysis reveal that the general scaled distance effectively predicts vibrations in delayed blasting but does not reflectvibration reduction.Increasing delay time causes fluctuatingPPVs,which stabilize slightly above single-hole PPVs as delay times exceed a certain value.The delayed blasting primarily reduces near-fieldfrequencies.Longer charge lengths in double boreholes increase PPV levels and attenuation rates within a certain length,and the vibration behavior of combined long and short charge lengths is governed by the long blasthole.Larger blasthole inclination angles enhance vibration amplitude and reduce PPV attenuation rates.Optimizing inclination angles is more critical than adjusting delay times,and parallel boreholes offer the best vibration control.展开更多
As offshore oil and gas exploration advances into deeper waters,double carcass hoses(DCHs)are subjected to increasingly complex combined loading conditions,necessitating enhanced reliability and durability in extreme ...As offshore oil and gas exploration advances into deeper waters,double carcass hoses(DCHs)are subjected to increasingly complex combined loading conditions,necessitating enhanced reliability and durability in extreme environments.This paper presents a theoretical analysis methodology for evaluating the stress and deformation of DCHs under concurrent internal pressure and axial tensile forces.The approach,based on the laminated plate theory and Mooney-Rivlin model,incorporates the nonlinear characteristics of the rubber matrix and geometric nonlinearity within reinforcement layers.Through iterative loading processes,material parameters and reinforcement layer winding angles are systematically updated.The failure criteria are established using the maximum tensile strength of the cord and Von Mises criterion for helical steel wires.The model’s validity was verified through axial tensile tests on a DCH with a 500 mm inner diameter.The analysis reveals distinct variations in load-bearing contributions between helical steel wire and cord layers at different internal pressure levels.The hose demonstrates complex nonlinear behavior under combined loading conditions.Comprehensive sensitivity analyses examined the influence of critical parameters,including cord winding angle,layer count,hose diameter,helical steel wire pitch,and wire diameter,on hose failure characteristics.A failure envelope for DCHs under various parameter conditions was developed,providing a theoretical framework for optimizing DCH structural design.展开更多
Threaded connection is a common structural form in mechanical engineering,with their complex nonlinear behavior under combined loading critically affecting structural performance.While existing simplified models and f...Threaded connection is a common structural form in mechanical engineering,with their complex nonlinear behavior under combined loading critically affecting structural performance.While existing simplified models and finite element analysis(FEA)methods describe force distribution under single loading conditions,accurately modeling threaded connections under complex loading remains challenging.This paper proposes a simplified theoretical model to efficiently predict contact forces and deformation distributions under tension,torsion,bending,and shear.The model treats bolt and nut bodies as Euler-Bernoulli beams and represents thread stiffness using equivalent trapezoidal cantilever beams,reducing computational complexity while retaining essential mechanical characteristics.The paper introduces reference helical curves and derives a deformation coordination relationship based on contact constraints.The model’s calculations are validated against FEA results,demonstrating both high precision and significant computational efficiency under complex loading conditions.This work provides an efficient and reliable tool for analyzing threaded connections,offering promising engineering applications.展开更多
Alkali metal-ion batteries,such as lithium-ion and sodium-ion batteries,have been widely recognized by both academia and industry for their high energy density,long cycle life,low self-discharge rate,and environmental...Alkali metal-ion batteries,such as lithium-ion and sodium-ion batteries,have been widely recognized by both academia and industry for their high energy density,long cycle life,low self-discharge rate,and environmental friendliness.Theoretical calculations are crucial in elucidating the energy storage mechanism of alkali metal-ion batteries and in designing the next generation of high-performance energy storage systems.This article reviews the application of theoretical calculations in alkali metal-ion batteries.These calculations are instrumental for experimental researchers in understanding the microscopic design of electrode materials,optimizing various interfaces and electrolyte structures,and clarifying ion and electron transport behaviors as well as electrochemical reaction mechanisms.Specifically,researchers typically calculate the reduction reactions,charge state changes,and structural changes of cathode materials to predict their electrochemical reactivity and optimize their performance and stability.Calculations and simulations of alkali metal batteries focus on ion transport dynamics within the electrolyte,including energy level distribution,solvation structure,and molecular dynamics simulations.Analyzing oxidation reactions,ion diffusion,and volume changes in various alkali metal-ion battery anode materials enables the screening and design of new anode materials with superior electrochemical properties.This review also discusses the challenges of applying theoretical calculations in alkali metal-ion batteries and provides an outlook for future research.Critical insights are offered for advancing research paradigms that integrate theoretical and experimental approaches in the development of energy storage electrode materials.展开更多
Reinforced concrete(RC)columns are often subjected to off-central explosion due to the uncertainty of blast locations.However,few studies have focused on the dynamic response of RC columns under offcentral explosions....Reinforced concrete(RC)columns are often subjected to off-central explosion due to the uncertainty of blast locations.However,few studies have focused on the dynamic response of RC columns under offcentral explosions.A field blast experiment was conducted under close-in explosion with varying detonation offset distances(0 m,0.5 m,and 1 m),the overpressure load and dynamic responses of the full-scale RC columns were measured.Compared with the centrally detonated condition,a relative offset distance of 1.67 decreases the maximum and residual deflections of the RC column by 16.8%and 21.4%,respectively,while increasing the maximum and residual support rotations by 24.7%and 17.8%.Based on the experimental results,a theoretical model was proposed that considers the detonation location and charge mass,boundary conditions,axial compression ratio and material properties.The theoretical model exhibited good agreement with the experimental results,with prediction errors below 10%for both maximum and residual deflection.The effects of parameters were analyzed,and it indicated that an increase in offset distance results in decreased maximum and residual deflections but an increased support angle,thereby exacerbating damage.Higher axial load ratio,span-depth ratio,and longitudinal reinforcement ratio reduce both deflections and support angle.Additionally,a rapid method to predict the maximum and residual deflection of RC columns under off-central blast loading was also proposed based on the Generalized Regression Neural Network(GRNN).Eleven features which related to the RC column properties and the blast characteristics were used in the training process of GRNN,and accurate predictions were achieved with prediction errors within 20%.This study fills the gap in predicting the dynamic response of RC columns under off-central explosion,providing valuable references for blast-resistant design.展开更多
The generation of transient radical species via carbon–metal bond homolysis is extremely useful,which can be harnessed to promote useful and selective radical-type transformations by the combination of transition met...The generation of transient radical species via carbon–metal bond homolysis is extremely useful,which can be harnessed to promote useful and selective radical-type transformations by the combination of transition metal catalysis.We herein establish a carbon–metal bond homolysisecombination model for the formation of enantiomerically enriched carbon-metal species,which accounts for the Ni-catalyzed enantioconvergent carboxylation of racemic benzyl ammonium salts with CO2.Theoretical studies suggest a distinct pathway involving a stereoinvertive nucleophilic substitution-type oxidative addition of racemic benzyl ammonium salts to Ni(0),forming a racemic benzyl Ni(Ⅱ)intermediate.Subsequent C–Ni bond homolysis of one enantiomer enables the formation of a transient radical,followed by a dynamic rotation along C–C·bond and radical recombination forming another more thermodynamically favored enantiomer.Geometry analysis suggests less H–H repulsion between the benzyl group and chiral ligand in the more stable isomer.After the reduction and stereoretentive inner-sphere nucleophilic attack on CO2process,the desired enantiomerically enriched carboxylic acid product is generated.ETS-NOCV analysis reveals a significant back-donation interaction between the dx2-y2 orbital of Ni atom and the unoccupied π* orbital of CO2 in inner-sphere transition state,thus effectively stabilizing the Ni–CO2 complex and facilitating subsequent C–C bond formation.The theoretical calculations provide critical insights into the systematic development of transition metal-catalyzed asymmetric carboxylation,highlighting significant potential for broad applications in synthetic organic chemistry.展开更多
The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter per...The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter persistent dendrite growth and parasitic reactions,driven by the inhomogeneous charge distribution and water-dominated environment within the EDL.Compounding this,classical EDL theory,rooted in meanfield approximations,further fails to resolve molecular-scale interfacial dynamics under battery-operating conditions,limiting mechanistic insights.Herein,we established a multiscale theoretical calculation framework from single molecular characteristics to interfacial ion distribution,revealing the EDL’s structure and interactions between different ions and molecules,which helps us understand the parasitic processes in depth.Simulations demonstrate that water dipole and sulfate ion adsorption at the inner Helmholtz plane drives severe hydrogen evolution and by-product formation.Guided by these insights,we engineered a“water-poor and anion-expelled”EDL using 4,1’,6’-trichlorogalactosucrose(TGS)as an electrolyte additive.As a result,Zn||Zn symmetric cells with TGS exhibited stable cycling for over 4700 h under a current density of 1 mA cm−2,while NaV3O8·1.5H2O-based full cells kept 90.4%of the initial specific capacity after 800 cycles at 5 A g−1.This work highlights the power of multiscale theoretical frameworks to unravel EDL complexities and guide high-performance ARZB design through integrated theory-experiment approaches.展开更多
Structural design is an effective way to realize the functional construction of hole transporting materials(HTMs).In order to have an insight into the relationship between molecular structure and function of HTMs,thre...Structural design is an effective way to realize the functional construction of hole transporting materials(HTMs).In order to have an insight into the relationship between molecular structure and function of HTMs,three isomeric HTMs(RQ1,RQ2 and RQ3)are constructed with functional group of dibenzothiophene which is connected to different positions on the side chains of carbazole-aromatic derivatives.In combination with computational simulation and experimental study,although the isomeric RQ1–RQ3with the same molecular formula exhibit similar frontier molecular orbital energy levels and optical absorption,their hole transporting ability and interaction at perovskite/HTMs interface in perovskite solar cells(PSCs)are completely different.In comparison with the RQ2(18.69%)and RQ3(22.56%),the results indicate that the molecule RQ1 in PSCs application can yield higher power conversion efficiency(23.50%)because of its higher hole mobility and effective charge transfer at perovskite/HTMs interface.Moreover,the mutually corroborating between the computational simulation and the experimental results demonstrate the reliability of the theoretical model for molecular design of isomeric HTMs.This strategy of obtaining high-performance HTMs through simple structural design is expected to inspire researchers to further optimize the efficiency of PSCs.展开更多
Radial countersunk screw lap joints are widely employed to connect adjacent cabin sections in small-and medium-diameter missiles.However,the analysis and design of joint stiffness pose challenges because of geometric ...Radial countersunk screw lap joints are widely employed to connect adjacent cabin sections in small-and medium-diameter missiles.However,the analysis and design of joint stiffness pose challenges because of geometric discontinuities,clearance,and friction nonlinearities.In this paper,a theoretical model for rapid and reliable prediction of nonlinear joint stiffness is developed.The joint is first discretized into multiple subjoints,each of which is defined to carry only a tensile or compressive load under external loading.The evolution of contact states is incorporated to simulate nonlinear tension and compression stiffness.By combining Bernoulli's hypothesis with the ellipsoidal deformation theory,the joint rotational stiffness is derived.Finally,the effectiveness of the proposed stiffness prediction method is validated via experiments and detailed simulations.Furthermore,an orthogonal experimental design is used to analyze the importance of critical design parameters.The results indicate that the proposed theoretical model provides satisfactory accuracy.The specification and number of screws are the primary factors influencing the joint rotational stiffness,whereas the lap length and cabin thickness exert a secondary effect.This study presents an explicit theoretical mapping between the structural design parameters and joint nonlinear stiffness,thus facilitating improved design and optimization of jointed structures.展开更多
Theoretical analysis and numerical simulations using computational fluid dynamics(CFD)were conducted to investigate hypersonic laminar flow over a compression corner,focusing on the effects of arbitrary surface cataly...Theoretical analysis and numerical simulations using computational fluid dynamics(CFD)were conducted to investigate hypersonic laminar flow over a compression corner,focusing on the effects of arbitrary surface catalysis on peak surface heat transfer.Four groups of inflow conditions were considered,varying in Mach number(8-12),unit Reynolds number(2×105-8×105m-1),degree of dissociation(0.05-0.15),and ramp angle(20°-28°).The results indicate that while wall catalysis has a negligible effect on the flow structure,it significantly influences the peak surface heat transfer near the reattachment region,even for finite-rate catalytic walls.A predictive formula is proposed for the non-dimensional catalytic heating,considering finite-rate catalytic walls.CFD results show that the peak heat flux increases as the catalytic coefficient increases due to enhanced surface recombination of atoms,and the effectiveness of the formula is further verified by oxygen inflow.Finally,the catalytic heating ratio at the location of peak surface heat transfer is evaluated by the formula using catalytic coefficients of real materials.It is shown that the catalytic heat flux ratio may increase by approximately 50%from oxygen inflow to nitrogen inflow for copper under the same nominal freestream.展开更多
Modern business information systems face significant challenges in managing heterogeneous data sources,integrating disparate systems,and providing real-time decision support in complex enterprise environments.Contempo...Modern business information systems face significant challenges in managing heterogeneous data sources,integrating disparate systems,and providing real-time decision support in complex enterprise environments.Contemporary enterprises typically operate 200+interconnected systems,with research indicating that 52% of organizations manage three or more enterprise content management systems,creating information silos that reduce operational efficiency by up to 35%.While attention mechanisms have demonstrated remarkable success in natural language processing and computer vision,their systematic application to business information systems remains largely unexplored.This paper presents the theoretical foundation for a Hierarchical Attention-Based Business Information System(HABIS)framework that applies multi-level attention mechanisms to enterprise environments.We provide a comprehensive mathematical formulation of the framework,analyze its computational complexity,and present a proof-of-concept implementation with simulation-based validation that demonstrates a 42% reduction in crosssystem query latency compared to legacy ERP modules and 70% improvement in prediction accuracy over baseline methods.The theoretical framework introduces four hierarchical attention levels:system-level attention for dynamic weighting of business systems,process-level attention for business process prioritization,data-level attention for critical information selection,and temporal attention for time-sensitive pattern recognition.Our complexity analysis demonstrates that the framework achieves O(n log n)computational complexity for attention computation,making it scalable to large enterprise environments including retail supply chains with 200+system-scale deployments.The proof-of-concept implementation validates the theoretical framework’s feasibility withMSE loss of 0.439 and response times of 0.000120 s per query,demonstrating its potential for addressing key challenges in business information systems.This work establishes a foundation for future empirical research and practical implementation of attention-driven enterprise systems.展开更多
Against the backdrop of intensifying global industrial upgrading and technological competition,the development of a“theoretical and practical dual-qualified”teaching faculty in mechanical engineering Sino-foreign co...Against the backdrop of intensifying global industrial upgrading and technological competition,the development of a“theoretical and practical dual-qualified”teaching faculty in mechanical engineering Sino-foreign cooperative education programs undertakes the critical mission of cultivating high-level international engineering talent.This holds significant practical importance for both industrial advancement and talent development.Currently,the development of such faculty faces three core bottlenecks:insufficient supply of teacher competencies,outdated practical teaching content,and inadequate industry-education collaboration mechanisms.A systematic reconstruction is proposed across three dimensions:individual teachers,institutional organizations,and industry-institution collaboration,which establishes an individual career pathway based on“technical portfolios,”organizational transformation centered on“teaching innovation teams,”and a practical community characterized by“role integration.”Ultimately,this paper aims to construct a collaborative governance ecosystem involving“government,industry,institutions,and enterprises”in a quadrilateral linkage.This ecosystem,guided by government policies and industry standards,with deep participation from both educational institutions and enterprises,will systematically promote the sustainable cultivation of“Theoretical and practical dual-qualified”teachers and support the high-quality development of mechanical engineering Sino-foreign cooperative education programs.展开更多
In October 2013,at the first Symposium on Neighborhood Diplomacy held since the founding of the People's Republic of China,General Secretary Xi Jinping emphasized that“in reflecting on neighborhood issues and con...In October 2013,at the first Symposium on Neighborhood Diplomacy held since the founding of the People's Republic of China,General Secretary Xi Jinping emphasized that“in reflecting on neighborhood issues and conducting neighborhood diplomacy,we should have a three-dimensional,multi-element perspective,beyond time and space.”The neighborhood is fundamental to China's survival,development and prosperity.Geographically,environmentally and in terms of interstate relations,the neighborhood holds profound strategic significance for China.展开更多
Guided by the significant theoretical principle of the“Two Integrations”and grounded in Marxist cultural theory as its methodological basis,this paper constructs a bidirectional interpretative model linking“Yellow ...Guided by the significant theoretical principle of the“Two Integrations”and grounded in Marxist cultural theory as its methodological basis,this paper constructs a bidirectional interpretative model linking“Yellow River Culture”with“Cultural Confidence”.It proposes an integrated“Objective-Content-Path-Support”framework.Through the synergy of three-dimensional objectives,adaptation of stratified content,innovation in four-dimensional pathways,and support from a three-dimensional guarantee system,this framework establishes a closed-loop operational mechanism of“Curriculum-Practice-Evaluation-Feedback”.The study focuses on core issues in integrating Yellow River culture into university education practices,such as content construction,methodological pathways,and institutional guarantees.It aims to provide a systematic reference for universities to fulfill their fundamental task of“fostering virtue and cultivating talent”and to serve the national strategies for ecological protection and high-quality development in the Yellow River Basin.展开更多
Small-scale peasant production is the fundamental mode of agriculture in China,and its modernization transformation faces significant theoretical and practical challenges.Theoretically,classical agricultural moderniza...Small-scale peasant production is the fundamental mode of agriculture in China,and its modernization transformation faces significant theoretical and practical challenges.Theoretically,classical agricultural modernization theories are inadequately tailored to the specific national condition of small-scale peasant production in China.The coexistence of multiple conflicting paradigms has resulted in systemic fragmentation,and there remains a deficiency in comprehensive investigations into the subjectivity of small-scale peasants.At the practical level,prominent contradictions include imbalances in factor supply,outdated business models,and the limited capabilities of main bodies.To address these issues,it is essential to establish a multi-stakeholder collaborative governance framework involving the"government,market,social organizations,and small-scale peasants".This framework should enhance government guidance,fully leverage the role of market allocation,activate the bridging functions of social organizations,and prioritize the cultivation of intrinsic motivation among small-scale peasants.Through the coordinated efforts of these multiple entities,barriers to transformation can be overcome,thereby facilitating the integration of small-scale peasant production with modern agricultural practices.展开更多
Founded in the 1980s,The Trend of Art Thought was a vital carrier of theoretical communication in China’s art scene.It responded to internal discussions and theoretical debates in the art world and built a communicat...Founded in the 1980s,The Trend of Art Thought was a vital carrier of theoretical communication in China’s art scene.It responded to internal discussions and theoretical debates in the art world and built a communication platform for a broader community of art practitioners.Centered on the public discursive field constructed by the magazine to communicate with its readers,this paper systematically sorts out the composition and characteristics of its audience.Meanwhile,from the two dimensions of builder of the new trend discursive field and pioneer of media resistance,it analyzes the core role of the magazine in the communication of contemporary Chinese art,reveals its important function in promoting the development of art theory,the innovation of Chinese painting,and the“85 New Wave”Art Movement,and provides an important perspective for studying the transformation of China’s art world and social trends in the 1980s.展开更多
Two-dimensional(2D) layered materials have attracted considerable research attention due to their exceptional electronic and optical properties.Among these emerging materials,a novel 2D fullerene(C60) networkcompos...Two-dimensional(2D) layered materials have attracted considerable research attention due to their exceptional electronic and optical properties.Among these emerging materials,a novel 2D fullerene(C60) networkcomposed of C60 structural units has gained prominence,exhibiting remarkable characteristics that arise from its unique conjugated carbon structure.Despite the increasing interest in 2D fullerene networks,there is a notable lack of comprehensive reviews since the groundbreaking synthesis of these materials in 2022.This review intends to fill this gap by offering a thorough analysis of the recent advancements in the study of the 2D fullerene network,encompassing the synthesis methods,theoretical investigations revealing the physical properties and potential applications,as well as versatile applications ranging from photo-electrochemical catalysis to organic solvent separation.By providing a thorough overview of the current state of research on 2D fullerene networks,this review aims to equip researchers with a valuable resource,enabling them to further investigate the vast potential of this innovative material.展开更多
摘要Theoretical and computational chemistry has profoundly impacted a wide range of disciplines,from chemistry and physics to biology and materials science.In recent years,remarkable advances in electronic structure theory,molecular dynamics,and machine learning methods——coupled with increasingly powerful algorithms and software—have equipped chemists with an unprecedented arsenal of tools to tackle complex chemical problems.
基金supported by the National Natural Science Foundation of China(Grant Nos.12422215 and 12172164).
摘要This paper presents a theoretical model designed to predict the elastic response of simply supported cylindrical shells under internal explosion loads at arbitrary positions along the central axis.The model accounts for the propagation and attenuation effects of explosion waves over time and space.To accurately capture the varying impact area of the blast on the shell wall,the explosion wave function is divided into three distinct stages.By integrating classical shell theory and applying the Laplace transform solution method,the model provides an effective means of calculating the dynamic displacement response.The accuracy of the theoretical model is validated through finite element simulations across various cylinder radii.The strong agreement between theoretical and numerical results demonstrates the robustness of the model across a wide range of applications.This work provides a fundamental understanding of the dynamic behavior of cylindrical shells under internal blast loading,essential for enhancing safety and reliability in engineering applications.
摘要Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,theoretical calculation,and experimental characterization to determine the detonation reaction zone width of CL-20-based aluminized explosive.In this study,the detonation reaction zone refers to the reaction zone between the von Neumann(VN)peak and sonic point,which usually means the so-called detonation driving zone(DDZ).For the machine learning prediction,an ensemble model integrating Random Forest and Support Vector Regression was developed to predict the reaction zone width using a dataset of 19 publicly available samples.For the theoretical calculation,the Wood-Kirkwood(W-K)detonation theory model was utilized to implement numerical calculation of the reaction zone structures,incorporating chemical reaction kinetics to describe the detonation reaction progress.In experimental characterization,the Photon Doppler Velocimetry(PDV)was applied with LiF as the optical window to measure the particle velocity profile of detonation products and derive the reaction zone width.The results indicate that the reaction zone width values are 0.25 mm,0.28 mm,and 0.26 mm obtained from machine learning prediction,theoretical calculation,and experimental characterization,respectively.The corresponding velocities at the Chapman-Jouguet(CJ)point are 1,938 m/s,2,047 m/s,and 1,982 m/s,respectively.The maximum relative deviation in reaction zone width among three methods is approximately 7.7%,while that for CJ particle velocity is approximately 3.3%.These results from all three methods agree well within engineering error.This validates the effectiveness of integrating machine learning prediction,theoretical calculation and advanced experimental techniques for studying the detonation reaction zone structures of high explosives.This research provides insights into the detonation reaction mechanism and reaction zone characteristics of CL-20-based aluminized explosive.
基金supported by the National Natural Science Foundation of China(Grant Nos.42407267 and 52374152)the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20220975).
摘要Time-delayed blasting is widely utilized in engineering to mitigate induced vibration hazards and enhance fragmentation.The underlying vibration reduction principle is the decrease of the charge weight per delay,while the potential for further vibration reduction remains debated,largely due to unclear underlying mechanisms.In light of the popularization of electronic detonators and the representativeness of double-hole configurationsfor multiple blastholes,it is essential to investigate the vibration characteristics induced by time-delayed double blastholes.Therefore,a series of doubleborehole experimental blasts was conducted in an underground roadway to clarify the variation in vibration from single-hole to dual-hole conditions.Based on the experimental data and inherent limitations,an exact full-fieldtheoretical model was further employed to systematically analyze the effects of delay time,charge length,and borehole inclination angle on vibrations induced by various doublehole configurations.The experimental data and theoretical analysis reveal that the general scaled distance effectively predicts vibrations in delayed blasting but does not reflectvibration reduction.Increasing delay time causes fluctuatingPPVs,which stabilize slightly above single-hole PPVs as delay times exceed a certain value.The delayed blasting primarily reduces near-fieldfrequencies.Longer charge lengths in double boreholes increase PPV levels and attenuation rates within a certain length,and the vibration behavior of combined long and short charge lengths is governed by the long blasthole.Larger blasthole inclination angles enhance vibration amplitude and reduce PPV attenuation rates.Optimizing inclination angles is more critical than adjusting delay times,and parallel boreholes offer the best vibration control.
基金financially supported by the National Science and Technology Major Project of China“Key Technologies and Equipment for Deepwater Dry Oil and Gas Production and Processing Platforms”(Grant No.2024ZD1403300)Subproject 5“Research on Safety Risk Assessment Technology System for Deepwater Dry Oil and Gas Production and Processing Platforms”(Grant No.2024ZD1403305).
摘要As offshore oil and gas exploration advances into deeper waters,double carcass hoses(DCHs)are subjected to increasingly complex combined loading conditions,necessitating enhanced reliability and durability in extreme environments.This paper presents a theoretical analysis methodology for evaluating the stress and deformation of DCHs under concurrent internal pressure and axial tensile forces.The approach,based on the laminated plate theory and Mooney-Rivlin model,incorporates the nonlinear characteristics of the rubber matrix and geometric nonlinearity within reinforcement layers.Through iterative loading processes,material parameters and reinforcement layer winding angles are systematically updated.The failure criteria are established using the maximum tensile strength of the cord and Von Mises criterion for helical steel wires.The model’s validity was verified through axial tensile tests on a DCH with a 500 mm inner diameter.The analysis reveals distinct variations in load-bearing contributions between helical steel wire and cord layers at different internal pressure levels.The hose demonstrates complex nonlinear behavior under combined loading conditions.Comprehensive sensitivity analyses examined the influence of critical parameters,including cord winding angle,layer count,hose diameter,helical steel wire pitch,and wire diameter,on hose failure characteristics.A failure envelope for DCHs under various parameter conditions was developed,providing a theoretical framework for optimizing DCH structural design.
基金supported by the National Natural Science Foundation of China(Grant Nos.11932001,U2241264,and 12272003).
摘要Threaded connection is a common structural form in mechanical engineering,with their complex nonlinear behavior under combined loading critically affecting structural performance.While existing simplified models and finite element analysis(FEA)methods describe force distribution under single loading conditions,accurately modeling threaded connections under complex loading remains challenging.This paper proposes a simplified theoretical model to efficiently predict contact forces and deformation distributions under tension,torsion,bending,and shear.The model treats bolt and nut bodies as Euler-Bernoulli beams and represents thread stiffness using equivalent trapezoidal cantilever beams,reducing computational complexity while retaining essential mechanical characteristics.The paper introduces reference helical curves and derives a deformation coordination relationship based on contact constraints.The model’s calculations are validated against FEA results,demonstrating both high precision and significant computational efficiency under complex loading conditions.This work provides an efficient and reliable tool for analyzing threaded connections,offering promising engineering applications.
基金supported by National Natural Science Foundation of China(No.52250710161)Shaanxi Province"two chains"integration key project(No.2024ZG-JBGS-008)。
摘要Alkali metal-ion batteries,such as lithium-ion and sodium-ion batteries,have been widely recognized by both academia and industry for their high energy density,long cycle life,low self-discharge rate,and environmental friendliness.Theoretical calculations are crucial in elucidating the energy storage mechanism of alkali metal-ion batteries and in designing the next generation of high-performance energy storage systems.This article reviews the application of theoretical calculations in alkali metal-ion batteries.These calculations are instrumental for experimental researchers in understanding the microscopic design of electrode materials,optimizing various interfaces and electrolyte structures,and clarifying ion and electron transport behaviors as well as electrochemical reaction mechanisms.Specifically,researchers typically calculate the reduction reactions,charge state changes,and structural changes of cathode materials to predict their electrochemical reactivity and optimize their performance and stability.Calculations and simulations of alkali metal batteries focus on ion transport dynamics within the electrolyte,including energy level distribution,solvation structure,and molecular dynamics simulations.Analyzing oxidation reactions,ion diffusion,and volume changes in various alkali metal-ion battery anode materials enables the screening and design of new anode materials with superior electrochemical properties.This review also discusses the challenges of applying theoretical calculations in alkali metal-ion batteries and provides an outlook for future research.Critical insights are offered for advancing research paradigms that integrate theoretical and experimental approaches in the development of energy storage electrode materials.
基金financially supported by the National Natural Science Foundation of China(Grants No.12472399)。
摘要Reinforced concrete(RC)columns are often subjected to off-central explosion due to the uncertainty of blast locations.However,few studies have focused on the dynamic response of RC columns under offcentral explosions.A field blast experiment was conducted under close-in explosion with varying detonation offset distances(0 m,0.5 m,and 1 m),the overpressure load and dynamic responses of the full-scale RC columns were measured.Compared with the centrally detonated condition,a relative offset distance of 1.67 decreases the maximum and residual deflections of the RC column by 16.8%and 21.4%,respectively,while increasing the maximum and residual support rotations by 24.7%and 17.8%.Based on the experimental results,a theoretical model was proposed that considers the detonation location and charge mass,boundary conditions,axial compression ratio and material properties.The theoretical model exhibited good agreement with the experimental results,with prediction errors below 10%for both maximum and residual deflection.The effects of parameters were analyzed,and it indicated that an increase in offset distance results in decreased maximum and residual deflections but an increased support angle,thereby exacerbating damage.Higher axial load ratio,span-depth ratio,and longitudinal reinforcement ratio reduce both deflections and support angle.Additionally,a rapid method to predict the maximum and residual deflection of RC columns under off-central blast loading was also proposed based on the Generalized Regression Neural Network(GRNN).Eleven features which related to the RC column properties and the blast characteristics were used in the training process of GRNN,and accurate predictions were achieved with prediction errors within 20%.This study fills the gap in predicting the dynamic response of RC columns under off-central explosion,providing valuable references for blast-resistant design.
基金supported by the National Key R&D Program of China(No.2024YFA1509703)National Natural Science Foundation of China(Nos.22473081 and 22201027)+3 种基金Fundamental Research Funds from Sichuan University(No.2020SCUNL102)Sichuan Science and Technology Program(No.2025ZNSFSC0911)Sichuan University Interdisciplinary Innovation Fundthe Open Research Fund of State Key Laboratory of Coordination Chemistry,School of Chemistry and Chemical Engineering,Nanjing University。
摘要The generation of transient radical species via carbon–metal bond homolysis is extremely useful,which can be harnessed to promote useful and selective radical-type transformations by the combination of transition metal catalysis.We herein establish a carbon–metal bond homolysisecombination model for the formation of enantiomerically enriched carbon-metal species,which accounts for the Ni-catalyzed enantioconvergent carboxylation of racemic benzyl ammonium salts with CO2.Theoretical studies suggest a distinct pathway involving a stereoinvertive nucleophilic substitution-type oxidative addition of racemic benzyl ammonium salts to Ni(0),forming a racemic benzyl Ni(Ⅱ)intermediate.Subsequent C–Ni bond homolysis of one enantiomer enables the formation of a transient radical,followed by a dynamic rotation along C–C·bond and radical recombination forming another more thermodynamically favored enantiomer.Geometry analysis suggests less H–H repulsion between the benzyl group and chiral ligand in the more stable isomer.After the reduction and stereoretentive inner-sphere nucleophilic attack on CO2process,the desired enantiomerically enriched carboxylic acid product is generated.ETS-NOCV analysis reveals a significant back-donation interaction between the dx2-y2 orbital of Ni atom and the unoccupied π* orbital of CO2 in inner-sphere transition state,thus effectively stabilizing the Ni–CO2 complex and facilitating subsequent C–C bond formation.The theoretical calculations provide critical insights into the systematic development of transition metal-catalyzed asymmetric carboxylation,highlighting significant potential for broad applications in synthetic organic chemistry.
基金supported by the National Natural Science Foundation of China(52471240)the Natural Science Foundation of Zhejiang Province(LZ23B030003)+2 种基金the Fundamental Research Funds for the Central Universities(226-2024-00075)support from the Engineering and Physical Sciences Research Council(EPSRC,UK)RiR grant-RIR18221018-1EU COST CA23155。
摘要The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter persistent dendrite growth and parasitic reactions,driven by the inhomogeneous charge distribution and water-dominated environment within the EDL.Compounding this,classical EDL theory,rooted in meanfield approximations,further fails to resolve molecular-scale interfacial dynamics under battery-operating conditions,limiting mechanistic insights.Herein,we established a multiscale theoretical calculation framework from single molecular characteristics to interfacial ion distribution,revealing the EDL’s structure and interactions between different ions and molecules,which helps us understand the parasitic processes in depth.Simulations demonstrate that water dipole and sulfate ion adsorption at the inner Helmholtz plane drives severe hydrogen evolution and by-product formation.Guided by these insights,we engineered a“water-poor and anion-expelled”EDL using 4,1’,6’-trichlorogalactosucrose(TGS)as an electrolyte additive.As a result,Zn||Zn symmetric cells with TGS exhibited stable cycling for over 4700 h under a current density of 1 mA cm−2,while NaV3O8·1.5H2O-based full cells kept 90.4%of the initial specific capacity after 800 cycles at 5 A g−1.This work highlights the power of multiscale theoretical frameworks to unravel EDL complexities and guide high-performance ARZB design through integrated theory-experiment approaches.
基金supported by Chengdu Key Research and Development Program(No.2023-YF11-00027-HZ)Fundamental Research Funds for the Central Universities(Nos.SWU-KT23009,SWU-XDJH202314)。
摘要Structural design is an effective way to realize the functional construction of hole transporting materials(HTMs).In order to have an insight into the relationship between molecular structure and function of HTMs,three isomeric HTMs(RQ1,RQ2 and RQ3)are constructed with functional group of dibenzothiophene which is connected to different positions on the side chains of carbazole-aromatic derivatives.In combination with computational simulation and experimental study,although the isomeric RQ1–RQ3with the same molecular formula exhibit similar frontier molecular orbital energy levels and optical absorption,their hole transporting ability and interaction at perovskite/HTMs interface in perovskite solar cells(PSCs)are completely different.In comparison with the RQ2(18.69%)and RQ3(22.56%),the results indicate that the molecule RQ1 in PSCs application can yield higher power conversion efficiency(23.50%)because of its higher hole mobility and effective charge transfer at perovskite/HTMs interface.Moreover,the mutually corroborating between the computational simulation and the experimental results demonstrate the reliability of the theoretical model for molecular design of isomeric HTMs.This strategy of obtaining high-performance HTMs through simple structural design is expected to inspire researchers to further optimize the efficiency of PSCs.
基金supported by the National Natural Science Foundation of China(No.12072268)the Innovation Capability Support Program of Shaanxi Province of China(No.2025QCY-KXJ-013)。
摘要Radial countersunk screw lap joints are widely employed to connect adjacent cabin sections in small-and medium-diameter missiles.However,the analysis and design of joint stiffness pose challenges because of geometric discontinuities,clearance,and friction nonlinearities.In this paper,a theoretical model for rapid and reliable prediction of nonlinear joint stiffness is developed.The joint is first discretized into multiple subjoints,each of which is defined to carry only a tensile or compressive load under external loading.The evolution of contact states is incorporated to simulate nonlinear tension and compression stiffness.By combining Bernoulli's hypothesis with the ellipsoidal deformation theory,the joint rotational stiffness is derived.Finally,the effectiveness of the proposed stiffness prediction method is validated via experiments and detailed simulations.Furthermore,an orthogonal experimental design is used to analyze the importance of critical design parameters.The results indicate that the proposed theoretical model provides satisfactory accuracy.The specification and number of screws are the primary factors influencing the joint rotational stiffness,whereas the lap length and cabin thickness exert a secondary effect.This study presents an explicit theoretical mapping between the structural design parameters and joint nonlinear stiffness,thus facilitating improved design and optimization of jointed structures.
基金supported by the National Natural Science Foundation of China(Grant No.12372296)the Strategic Priority Research Program B of the Chinese Academy of Sciences(Grant No.XDB0620203)。
摘要Theoretical analysis and numerical simulations using computational fluid dynamics(CFD)were conducted to investigate hypersonic laminar flow over a compression corner,focusing on the effects of arbitrary surface catalysis on peak surface heat transfer.Four groups of inflow conditions were considered,varying in Mach number(8-12),unit Reynolds number(2×105-8×105m-1),degree of dissociation(0.05-0.15),and ramp angle(20°-28°).The results indicate that while wall catalysis has a negligible effect on the flow structure,it significantly influences the peak surface heat transfer near the reattachment region,even for finite-rate catalytic walls.A predictive formula is proposed for the non-dimensional catalytic heating,considering finite-rate catalytic walls.CFD results show that the peak heat flux increases as the catalytic coefficient increases due to enhanced surface recombination of atoms,and the effectiveness of the formula is further verified by oxygen inflow.Finally,the catalytic heating ratio at the location of peak surface heat transfer is evaluated by the formula using catalytic coefficients of real materials.It is shown that the catalytic heat flux ratio may increase by approximately 50%from oxygen inflow to nitrogen inflow for copper under the same nominal freestream.
摘要Modern business information systems face significant challenges in managing heterogeneous data sources,integrating disparate systems,and providing real-time decision support in complex enterprise environments.Contemporary enterprises typically operate 200+interconnected systems,with research indicating that 52% of organizations manage three or more enterprise content management systems,creating information silos that reduce operational efficiency by up to 35%.While attention mechanisms have demonstrated remarkable success in natural language processing and computer vision,their systematic application to business information systems remains largely unexplored.This paper presents the theoretical foundation for a Hierarchical Attention-Based Business Information System(HABIS)framework that applies multi-level attention mechanisms to enterprise environments.We provide a comprehensive mathematical formulation of the framework,analyze its computational complexity,and present a proof-of-concept implementation with simulation-based validation that demonstrates a 42% reduction in crosssystem query latency compared to legacy ERP modules and 70% improvement in prediction accuracy over baseline methods.The theoretical framework introduces four hierarchical attention levels:system-level attention for dynamic weighting of business systems,process-level attention for business process prioritization,data-level attention for critical information selection,and temporal attention for time-sensitive pattern recognition.Our complexity analysis demonstrates that the framework achieves O(n log n)computational complexity for attention computation,making it scalable to large enterprise environments including retail supply chains with 200+system-scale deployments.The proof-of-concept implementation validates the theoretical framework’s feasibility withMSE loss of 0.439 and response times of 0.000120 s per query,demonstrating its potential for addressing key challenges in business information systems.This work establishes a foundation for future empirical research and practical implementation of attention-driven enterprise systems.
基金Mechanical Engineering Sino-foreign Cooperative Education Project of Qilu University of Technology(Shandong Academy of Sciences)(Project number:400308)Project of Shandong Provincial Postgraduate High-quality Professional Degree Teaching Case Library Construction(Project number:SDYAL2024093)。
摘要Against the backdrop of intensifying global industrial upgrading and technological competition,the development of a“theoretical and practical dual-qualified”teaching faculty in mechanical engineering Sino-foreign cooperative education programs undertakes the critical mission of cultivating high-level international engineering talent.This holds significant practical importance for both industrial advancement and talent development.Currently,the development of such faculty faces three core bottlenecks:insufficient supply of teacher competencies,outdated practical teaching content,and inadequate industry-education collaboration mechanisms.A systematic reconstruction is proposed across three dimensions:individual teachers,institutional organizations,and industry-institution collaboration,which establishes an individual career pathway based on“technical portfolios,”organizational transformation centered on“teaching innovation teams,”and a practical community characterized by“role integration.”Ultimately,this paper aims to construct a collaborative governance ecosystem involving“government,industry,institutions,and enterprises”in a quadrilateral linkage.This ecosystem,guided by government policies and industry standards,with deep participation from both educational institutions and enterprises,will systematically promote the sustainable cultivation of“Theoretical and practical dual-qualified”teachers and support the high-quality development of mechanical engineering Sino-foreign cooperative education programs.
摘要In October 2013,at the first Symposium on Neighborhood Diplomacy held since the founding of the People's Republic of China,General Secretary Xi Jinping emphasized that“in reflecting on neighborhood issues and conducting neighborhood diplomacy,we should have a three-dimensional,multi-element perspective,beyond time and space.”The neighborhood is fundamental to China's survival,development and prosperity.Geographically,environmentally and in terms of interstate relations,the neighborhood holds profound strategic significance for China.
基金Philosophy and Social Sciences Research Project of Shandong Higher Education Institutions:“Research on the Double Helix Mechanism of Yellow River Culture Empowering Ideological and Political Education in Universities from the Perspective of Cultural Confidence Cultivation”(2025ZSYB077)Youth Key Project of Shandong Humanities and Social Sciences Research Project,“Research on Integrating Yellow River Culture into the Cultivation of University Students’Cultural Confidence”Shandong Higher Education Institutions Young Innovation Team Program:“Yellow River Delta Ecological Protection and Governance Innovation Team”(2023RW036).
摘要Guided by the significant theoretical principle of the“Two Integrations”and grounded in Marxist cultural theory as its methodological basis,this paper constructs a bidirectional interpretative model linking“Yellow River Culture”with“Cultural Confidence”.It proposes an integrated“Objective-Content-Path-Support”framework.Through the synergy of three-dimensional objectives,adaptation of stratified content,innovation in four-dimensional pathways,and support from a three-dimensional guarantee system,this framework establishes a closed-loop operational mechanism of“Curriculum-Practice-Evaluation-Feedback”.The study focuses on core issues in integrating Yellow River culture into university education practices,such as content construction,methodological pathways,and institutional guarantees.It aims to provide a systematic reference for universities to fulfill their fundamental task of“fostering virtue and cultivating talent”and to serve the national strategies for ecological protection and high-quality development in the Yellow River Basin.
摘要Small-scale peasant production is the fundamental mode of agriculture in China,and its modernization transformation faces significant theoretical and practical challenges.Theoretically,classical agricultural modernization theories are inadequately tailored to the specific national condition of small-scale peasant production in China.The coexistence of multiple conflicting paradigms has resulted in systemic fragmentation,and there remains a deficiency in comprehensive investigations into the subjectivity of small-scale peasants.At the practical level,prominent contradictions include imbalances in factor supply,outdated business models,and the limited capabilities of main bodies.To address these issues,it is essential to establish a multi-stakeholder collaborative governance framework involving the"government,market,social organizations,and small-scale peasants".This framework should enhance government guidance,fully leverage the role of market allocation,activate the bridging functions of social organizations,and prioritize the cultivation of intrinsic motivation among small-scale peasants.Through the coordinated efforts of these multiple entities,barriers to transformation can be overcome,thereby facilitating the integration of small-scale peasant production with modern agricultural practices.
摘要Founded in the 1980s,The Trend of Art Thought was a vital carrier of theoretical communication in China’s art scene.It responded to internal discussions and theoretical debates in the art world and built a communication platform for a broader community of art practitioners.Centered on the public discursive field constructed by the magazine to communicate with its readers,this paper systematically sorts out the composition and characteristics of its audience.Meanwhile,from the two dimensions of builder of the new trend discursive field and pioneer of media resistance,it analyzes the core role of the magazine in the communication of contemporary Chinese art,reveals its important function in promoting the development of art theory,the innovation of Chinese painting,and the“85 New Wave”Art Movement,and provides an important perspective for studying the transformation of China’s art world and social trends in the 1980s.
基金financially supported by the Natural Science Foundation of Sichuan Province(Nos.2022NSFSC1994 and 2023NSFSC1068)the National Natural Science Foundation of China(No.NSFC22405183)
摘要Two-dimensional(2D) layered materials have attracted considerable research attention due to their exceptional electronic and optical properties.Among these emerging materials,a novel 2D fullerene(C60) networkcomposed of C60 structural units has gained prominence,exhibiting remarkable characteristics that arise from its unique conjugated carbon structure.Despite the increasing interest in 2D fullerene networks,there is a notable lack of comprehensive reviews since the groundbreaking synthesis of these materials in 2022.This review intends to fill this gap by offering a thorough analysis of the recent advancements in the study of the 2D fullerene network,encompassing the synthesis methods,theoretical investigations revealing the physical properties and potential applications,as well as versatile applications ranging from photo-electrochemical catalysis to organic solvent separation.By providing a thorough overview of the current state of research on 2D fullerene networks,this review aims to equip researchers with a valuable resource,enabling them to further investigate the vast potential of this innovative material.