Multi-component alloys have demonstrated excellent performance in various applications,but the vast range of possible compositions and microstructures makes it challenging to identify optimized alloys for specific pur...Multi-component alloys have demonstrated excellent performance in various applications,but the vast range of possible compositions and microstructures makes it challenging to identify optimized alloys for specific purposes.To overcome this challenge,large-scale atomic simulation techniques have been widely used for the design and optimization of multi-component alloys.The capability and reliability of large-scale atomic simulations essentially rely on the quality of interatomic potentials that describe the interactions between atoms.This work provides a comprehensive summary of the latest advances in atomic simulation techniques for multi-component alloys.The focus is on interatomic potentials,including both conventional empirical potentials and newly developed machine learning potentials(MLPs).The fitting processes for different types of interatomic potentials applied to multi-component alloys are also discussed.Finally,the challenges and future perspectives in developing MLPs are thoroughly addressed.Overall,this review provides a valuable resource for researchers interested in developing optimized multicomponent alloys using atomic simulation techniques.展开更多
Nanograins are characterized by a typical grain size from 1 to 100 nm. Molecular dynamics simulations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm. We study the influence of ...Nanograins are characterized by a typical grain size from 1 to 100 nm. Molecular dynamics simulations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm. We study the influence of grain size on structure and diffusion properties of the nanograins. The results reveal that as the grain size is reduced, the fraction of grain surface increases significantly, and the surface width is approximately constant; the mean atomic energy of the surface increases distinctly, but that of the grain interior varies insignificantly; the diffusion coefficient is increased sharply, and the relation of the diffusion coefficient and the grain size is close to exponential relation below 10 nm.展开更多
UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechani...UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.展开更多
Combining the phase-field method and the moving boundary method,a three-dimensional phase-field simulation was conducted for the growth and grain evolution of Ti films deposited by physical vapor deposition under diff...Combining the phase-field method and the moving boundary method,a three-dimensional phase-field simulation was conducted for the growth and grain evolution of Ti films deposited by physical vapor deposition under different deposition rates and grain orientations.The evolution of grain morphology and grain orientation was also taken into consideration.Simulation results show that at lower deposition rates,the surface of the formed Ti film exhibits a distinct oriented texture structure.The surface roughness of the Ti film is positively correlated with the grain misorientation.Moreover,the surface roughness obtained from the simulation is in good agreement with the experiment results.展开更多
The core-shell structure in bulk TiNb binary alloy was designed and studied by phase-field simulations,where various core-shell structures were obtained by precise control of the initial and boundary conditions of the...The core-shell structure in bulk TiNb binary alloy was designed and studied by phase-field simulations,where various core-shell structures were obtained by precise control of the initial and boundary conditions of the TiNb binary alloy system during spinodal decomposition,and then the formation mechanism of core-shell structure was revealed.In addition,the influences of initial temperature gradient,average temperature,and initial concentration distribution of the system on the core-shell structure were investigated.Results show that the initial concentration gradient is the key factor for forming the core-shell structure.Besides,larger initial temperature gradient and higher average temperature can promote the formation of core-shell structure,which can be stabilized by adjusting the initial concentration distribution of the Nb-rich region in TiNb binary alloy.As a theoretical basis,this research provides a novel and simple strategy for the preparation of TiNb-based alloys and other materials with peculiar core-shell structures and desirable mechanical and physical properties.展开更多
Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing addit...Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties.展开更多
The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segmen...The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segment forming the ATP catalytic pocket is highly conserved.Single-molecule experiments,however,have revealed subtle differences in efficiency between the F_(1) and V_(1) motors.Here,we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F_(1) and V_(1) ATPase.Our results show that the correlation between conformational changes in F_(1) is stronger than that in V_(1),indicating that the mechanochemical coupling in F_(1) is tighter than in V_(1).Moreover,the unidirectional rotation of F_(1) is more processive than that of V_(1),which accounts for the higher efficiency observed in F_(1) and explains the occasional backward steps detected in single-molecule experiments on V_(1).展开更多
The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.展开更多
Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between th...Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.展开更多
In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mec...In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mechanisms during aggregation,it is difficult to conduct effective backdoor attacks.In addition,existing backdoor attack methods are faced with challenges,such as low backdoor accuracy,poor ability to evade anomaly detection,and unstable model training.To address these challenges,a method called adaptive simulation backdoor attack(ASBA)is proposed.Specifically,ASBA improves the stability of model training by manipulating the local training process and using an adaptive mechanism,the ability of the malicious model to evade anomaly detection by combing large simulation training and clipping,and the backdoor accuracy by introducing a stimulus model to amplify the impact of the backdoor in the global model.Extensive comparative experiments under five advanced defense scenarios show that ASBA can effectively evade anomaly detection and achieve high backdoor accuracy in the global model.Furthermore,it exhibits excellent stability and effectiveness after multiple rounds of attacks,outperforming state-of-the-art backdoor attack methods.展开更多
Magnesium(Mg)and its alloys,known for their low density and high specific strength,are increasingly explored as lightweight structural materials across a broad range of industrial applications.However,their widespread...Magnesium(Mg)and its alloys,known for their low density and high specific strength,are increasingly explored as lightweight structural materials across a broad range of industrial applications.However,their widespread application remains constrained by intrinsic mechanical limitations,fundamentally rooted in the nature of crystallographic defects.Atomic-scale modeling techniques are transforming our ability to unravel the structures,energetics,and dynamics of these defects and to explore their complex interactions,thereby guiding defect engineering in Mg alloys.However,the growing body of available data can make it difficult for researchers to identify critical knowledge gaps and promising areas for further exploration.To address this challenge,we highlight key research domains with significant potential for impactful advancements,aiming to illuminate these areas while inspiring innovative approaches and encouraging deeper exploration of pivotal topics that may shape the future of Mg alloy development.This review presents a comprehensive overview of the state-of-the-art in atomic-scale modeling of defects in Mg and its alloys.We introduce key simulation methodologies,including density functional theory and atomistic simulations,and highlight their applications to defect distribution,defect dynamics,and defect-defect interactions.By bridging fundamental insights in defects with alloy design strategies,this review aims to support and inspire the broader Mg research community and to underscore the growing impact of atomic-scale modeling in the accelerated development of high-performance Mg alloys.展开更多
With the rapid proliferation of electric vehicles,their charging loads pose new challenges to power grid stability and operational efficiency.To address this,this study employs a Monte Carlo simulation model to analyz...With the rapid proliferation of electric vehicles,their charging loads pose new challenges to power grid stability and operational efficiency.To address this,this study employs a Monte Carlo simulation model to analyze the charging load characteristics of six battery electric vehicle categories in Hebei Province,leveraging multi-source probabilistic distribution data under typical operational scenarios.The findings reveal that electric vehicle charging loads are primarily concentrated during midday and nighttime periods,with significant load fluctuations exerting substantial pressure on the grid.In response,this paper proposes strategic interventions including optimized charging infrastructure planning,time-of-use electricity pricing mechanisms,and smart charging technologies to balance grid loads.The results provide a theoretical foundation for electric vehicle load forecasting,smart grid dispatching,and vehicle-grid integration,thereby enhancing grid operational efficiency and sustainability.展开更多
In recent years,three-dimensional reconstruction technologies that employ multiple cameras have continued to evolve significantly,enabling remote collaboration among users in extended Reality(XR)environments.In additi...In recent years,three-dimensional reconstruction technologies that employ multiple cameras have continued to evolve significantly,enabling remote collaboration among users in extended Reality(XR)environments.In addition,methods for deploying multiple cameras for motion capture of users(e.g.,performers)are widely used in computer graphics.As the need to minimize and optimize the number of cameras grows to reduce costs,various technologies and research approaches focused on Optimal Camera Placement(OCP)are continually being proposed.However,as most existing studies assume homogeneous camera setups,there is a growing demand for studies on heterogeneous camera setups.For instance,technical demands keep emerging in scenarios with minimal camera configurations,especially regarding cost factors,the physical placement of cameras given the spatial structure,and image capture strategies for heterogeneous cameras,such as high-resolution RGB cameras and depth cameras.In this study,we propose a pre-visualization and simulation method for the optimal placement of heterogeneous cameras in XR environments,accounting for both the specifications of heterogeneous cameras(e.g.,field of view)and the physical configuration(e.g.,wall configuration)in real-world spaces.The proposed method performs a visibility analysis of cameras by considering each camera’s field-of-view volume,resolution,and unique characteristics,along with physicalspace constraints.This approach enables the optimal position and rotation of each camera to be recommended,along with the minimum number of cameras required.In the results of our study conducted in heterogeneous camera combinations,the proposed method achieved 81.7%~82.7%coverage of the target visual information using only 2~3 cameras.In contrast,single(or homogeneous)-typed cameras were required to use 11 cameras for 81.6%coverage.Accordingly,we found that camera deployment resources can be reduced with the proposed approaches.展开更多
Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted dru...Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted drug delivery.For implants,mechanical properties are key performance characteristics,so understanding the deformation and failure mechanisms is essential for selecting the appropriate implant structure.The deformation and fracture processes in PLA samples with different interior architectures have been studied through computer simulation and experimental research.Two TPMS topologies,the Schwarz Diamond and Gyroid architectures,were used for the sample construction by 3D printing.ANSYS software was utilized to simulate compressive deformation.It was found that under the same load,the vonMises stresses in the Gyroid structure are higher than those in the Schwartz Diamond structure,which was associated with the different orientations of the cells in the studied structures in relation to the direction of the loading axis.The deformation process occurs in the local regions of the studied TPMS structures.Maximum von Mises stresses were observed in the vertical parts of the structures oriented along the load direction.It was found that,unlike the Gyroid,the Schwartz Diamond structure contains a frame that forms unique stiffening ribs,which ensures the redistribution of the load under the vertical loading direction.An analysis of the mechanical characteristics of PLA samples with the Schwartz Diamond and Gyroid structures produced by the Fused Deposition Modeling(FDM)method was correlated with computer simulation.The Schwarz Diamond-type structure was shown to have a higher absorption energy than the Gyroid one.A study of the fracture in PLA samples with various cell sizes revealed a particular feature related to the samples’periodic surface topology and the 3D printing process.Scanning electron microscopic(SEM)studies of the samples deformed by compression showed thatwith an increase in the density of the samples,the failure mechanism changes from ductile to quasi-brittle due to the complex participation of both cell deformation and fiber deformation.展开更多
基金the National Key Research and Development Program of China(No.2022YFB3709000)the National Natural Science Foundation of China(Nos.52122408,52071023,52101019,and 51901013)the Fundamental Research Funds for the Central Universities(University of Science and Technology Beijing,Nos.06500135 and FRF-TP-2021-04C1).
文摘Multi-component alloys have demonstrated excellent performance in various applications,but the vast range of possible compositions and microstructures makes it challenging to identify optimized alloys for specific purposes.To overcome this challenge,large-scale atomic simulation techniques have been widely used for the design and optimization of multi-component alloys.The capability and reliability of large-scale atomic simulations essentially rely on the quality of interatomic potentials that describe the interactions between atoms.This work provides a comprehensive summary of the latest advances in atomic simulation techniques for multi-component alloys.The focus is on interatomic potentials,including both conventional empirical potentials and newly developed machine learning potentials(MLPs).The fitting processes for different types of interatomic potentials applied to multi-component alloys are also discussed.Finally,the challenges and future perspectives in developing MLPs are thoroughly addressed.Overall,this review provides a valuable resource for researchers interested in developing optimized multicomponent alloys using atomic simulation techniques.
基金supported by the National Naturl Science Foundation of China(No.10172088)the Potdoctoral Saience Foundation of China
文摘Nanograins are characterized by a typical grain size from 1 to 100 nm. Molecular dynamics simulations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm. We study the influence of grain size on structure and diffusion properties of the nanograins. The results reveal that as the grain size is reduced, the fraction of grain surface increases significantly, and the surface width is approximately constant; the mean atomic energy of the surface increases distinctly, but that of the grain interior varies insignificantly; the diffusion coefficient is increased sharply, and the relation of the diffusion coefficient and the grain size is close to exponential relation below 10 nm.
基金financially supported by the National Natural Science Foundation of China(Nos.52303298 and 52233002)。
文摘UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.
基金National MCF Energy R&D Program of China(2018YFE0306100)Natural Science Foundation of Hunan Province for Distinguished Young Scholars(2021JJ10062)+1 种基金National Natural Science Foundation of China(52101028)China Postdoctoral Science Foundation(2021M703628)。
文摘Combining the phase-field method and the moving boundary method,a three-dimensional phase-field simulation was conducted for the growth and grain evolution of Ti films deposited by physical vapor deposition under different deposition rates and grain orientations.The evolution of grain morphology and grain orientation was also taken into consideration.Simulation results show that at lower deposition rates,the surface of the formed Ti film exhibits a distinct oriented texture structure.The surface roughness of the Ti film is positively correlated with the grain misorientation.Moreover,the surface roughness obtained from the simulation is in good agreement with the experiment results.
基金National Natural Science Foundation of China(12372152)Guangdong Basic and Applied Basic Research Foundation(2023A1515011819,2024A1515012469)Shandong Provincial Natural Science Foundation(ZR2023MA058)。
文摘The core-shell structure in bulk TiNb binary alloy was designed and studied by phase-field simulations,where various core-shell structures were obtained by precise control of the initial and boundary conditions of the TiNb binary alloy system during spinodal decomposition,and then the formation mechanism of core-shell structure was revealed.In addition,the influences of initial temperature gradient,average temperature,and initial concentration distribution of the system on the core-shell structure were investigated.Results show that the initial concentration gradient is the key factor for forming the core-shell structure.Besides,larger initial temperature gradient and higher average temperature can promote the formation of core-shell structure,which can be stabilized by adjusting the initial concentration distribution of the Nb-rich region in TiNb binary alloy.As a theoretical basis,this research provides a novel and simple strategy for the preparation of TiNb-based alloys and other materials with peculiar core-shell structures and desirable mechanical and physical properties.
基金National Key Research and Development Program of China(2022YFB4600902)Shandong Provincial Science Foundation for Outstanding Young Scholars(ZR2024YQ020)。
文摘Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties.
基金supported by the National Natural Science Foundation of China(Grant Nos.22193032 and 32401033)the Research Fund of Wenzhou Institute,Chinese Academy of Sciences(Grant Nos.WIUCASQD2020009,WIUCASQD2023005,XSZD2024004,2021HZSY0061,and WIUCASICTP2022)。
文摘The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segment forming the ATP catalytic pocket is highly conserved.Single-molecule experiments,however,have revealed subtle differences in efficiency between the F_(1) and V_(1) motors.Here,we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F_(1) and V_(1) ATPase.Our results show that the correlation between conformational changes in F_(1) is stronger than that in V_(1),indicating that the mechanochemical coupling in F_(1) is tighter than in V_(1).Moreover,the unidirectional rotation of F_(1) is more processive than that of V_(1),which accounts for the higher efficiency observed in F_(1) and explains the occasional backward steps detected in single-molecule experiments on V_(1).
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
基金financially supported by the National Natural Science Foundation of China(Nos.52173020 and 52573023)。
文摘Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.
文摘In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mechanisms during aggregation,it is difficult to conduct effective backdoor attacks.In addition,existing backdoor attack methods are faced with challenges,such as low backdoor accuracy,poor ability to evade anomaly detection,and unstable model training.To address these challenges,a method called adaptive simulation backdoor attack(ASBA)is proposed.Specifically,ASBA improves the stability of model training by manipulating the local training process and using an adaptive mechanism,the ability of the malicious model to evade anomaly detection by combing large simulation training and clipping,and the backdoor accuracy by introducing a stimulus model to amplify the impact of the backdoor in the global model.Extensive comparative experiments under five advanced defense scenarios show that ASBA can effectively evade anomaly detection and achieve high backdoor accuracy in the global model.Furthermore,it exhibits excellent stability and effectiveness after multiple rounds of attacks,outperforming state-of-the-art backdoor attack methods.
基金support by the Deutsche Forschungsgemeinschaft(DFG)-Projektnummer 505716422the French National Research Agency(ANR)grants ANR22-CE92-0058-01(SILA)and ANR-21-CE08-0001(ATOUUM)+2 种基金support by the DFG through the projects A05 of the SFB1394 StructuralChemical Atomic Complexity-From Defect Phase Diagrams to Material Properties,project ID 409476157support funded by the DFG-Projektnummer 562592407 and 555365333.
文摘Magnesium(Mg)and its alloys,known for their low density and high specific strength,are increasingly explored as lightweight structural materials across a broad range of industrial applications.However,their widespread application remains constrained by intrinsic mechanical limitations,fundamentally rooted in the nature of crystallographic defects.Atomic-scale modeling techniques are transforming our ability to unravel the structures,energetics,and dynamics of these defects and to explore their complex interactions,thereby guiding defect engineering in Mg alloys.However,the growing body of available data can make it difficult for researchers to identify critical knowledge gaps and promising areas for further exploration.To address this challenge,we highlight key research domains with significant potential for impactful advancements,aiming to illuminate these areas while inspiring innovative approaches and encouraging deeper exploration of pivotal topics that may shape the future of Mg alloy development.This review presents a comprehensive overview of the state-of-the-art in atomic-scale modeling of defects in Mg and its alloys.We introduce key simulation methodologies,including density functional theory and atomistic simulations,and highlight their applications to defect distribution,defect dynamics,and defect-defect interactions.By bridging fundamental insights in defects with alloy design strategies,this review aims to support and inspire the broader Mg research community and to underscore the growing impact of atomic-scale modeling in the accelerated development of high-performance Mg alloys.
基金funded by Humanities and Social Sciences of Ministry of Education Planning Fund of China,grant number 21YJA790009National Natural Science Foundation of China,grant number 72140001.
文摘With the rapid proliferation of electric vehicles,their charging loads pose new challenges to power grid stability and operational efficiency.To address this,this study employs a Monte Carlo simulation model to analyze the charging load characteristics of six battery electric vehicle categories in Hebei Province,leveraging multi-source probabilistic distribution data under typical operational scenarios.The findings reveal that electric vehicle charging loads are primarily concentrated during midday and nighttime periods,with significant load fluctuations exerting substantial pressure on the grid.In response,this paper proposes strategic interventions including optimized charging infrastructure planning,time-of-use electricity pricing mechanisms,and smart charging technologies to balance grid loads.The results provide a theoretical foundation for electric vehicle load forecasting,smart grid dispatching,and vehicle-grid integration,thereby enhancing grid operational efficiency and sustainability.
基金supported by the 2024 Research Fund of University of Ulsan.
文摘In recent years,three-dimensional reconstruction technologies that employ multiple cameras have continued to evolve significantly,enabling remote collaboration among users in extended Reality(XR)environments.In addition,methods for deploying multiple cameras for motion capture of users(e.g.,performers)are widely used in computer graphics.As the need to minimize and optimize the number of cameras grows to reduce costs,various technologies and research approaches focused on Optimal Camera Placement(OCP)are continually being proposed.However,as most existing studies assume homogeneous camera setups,there is a growing demand for studies on heterogeneous camera setups.For instance,technical demands keep emerging in scenarios with minimal camera configurations,especially regarding cost factors,the physical placement of cameras given the spatial structure,and image capture strategies for heterogeneous cameras,such as high-resolution RGB cameras and depth cameras.In this study,we propose a pre-visualization and simulation method for the optimal placement of heterogeneous cameras in XR environments,accounting for both the specifications of heterogeneous cameras(e.g.,field of view)and the physical configuration(e.g.,wall configuration)in real-world spaces.The proposed method performs a visibility analysis of cameras by considering each camera’s field-of-view volume,resolution,and unique characteristics,along with physicalspace constraints.This approach enables the optimal position and rotation of each camera to be recommended,along with the minimum number of cameras required.In the results of our study conducted in heterogeneous camera combinations,the proposed method achieved 81.7%~82.7%coverage of the target visual information using only 2~3 cameras.In contrast,single(or homogeneous)-typed cameras were required to use 11 cameras for 81.6%coverage.Accordingly,we found that camera deployment resources can be reduced with the proposed approaches.
文摘Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted drug delivery.For implants,mechanical properties are key performance characteristics,so understanding the deformation and failure mechanisms is essential for selecting the appropriate implant structure.The deformation and fracture processes in PLA samples with different interior architectures have been studied through computer simulation and experimental research.Two TPMS topologies,the Schwarz Diamond and Gyroid architectures,were used for the sample construction by 3D printing.ANSYS software was utilized to simulate compressive deformation.It was found that under the same load,the vonMises stresses in the Gyroid structure are higher than those in the Schwartz Diamond structure,which was associated with the different orientations of the cells in the studied structures in relation to the direction of the loading axis.The deformation process occurs in the local regions of the studied TPMS structures.Maximum von Mises stresses were observed in the vertical parts of the structures oriented along the load direction.It was found that,unlike the Gyroid,the Schwartz Diamond structure contains a frame that forms unique stiffening ribs,which ensures the redistribution of the load under the vertical loading direction.An analysis of the mechanical characteristics of PLA samples with the Schwartz Diamond and Gyroid structures produced by the Fused Deposition Modeling(FDM)method was correlated with computer simulation.The Schwarz Diamond-type structure was shown to have a higher absorption energy than the Gyroid one.A study of the fracture in PLA samples with various cell sizes revealed a particular feature related to the samples’periodic surface topology and the 3D printing process.Scanning electron microscopic(SEM)studies of the samples deformed by compression showed thatwith an increase in the density of the samples,the failure mechanism changes from ductile to quasi-brittle due to the complex participation of both cell deformation and fiber deformation.
