S surface controllers have been proven to provide effective motion control for an autonomous underwater vehicle (AUV).However, it is difficult to adjust their control parameters manually.Choosing the optimum parameter...S surface controllers have been proven to provide effective motion control for an autonomous underwater vehicle (AUV).However, it is difficult to adjust their control parameters manually.Choosing the optimum parameters for the controller of a particular AUV is a significant challenge.To automate the process, a modified particle swarm optimization (MPSO) algorithm was proposed.It was based on immune theory, and used a nonlinear regression strategy for inertia weight to optimize AUV control parameters.A semi-physical simulation system for the AUV was developed as a platform to verify the proposed control method, and its structure was considered.The simulation results indicated that the semi-physical simulation platform was helpful, the optimization algorithm has good local and global searching abilities, and the method can be reliably used for an AUV.展开更多
Before the task of autonomous underwater vehicle(AUV) was implemented actually,its semi-physical simulation system of pipeline tracking had been designed.This semi-physical simulation system was used to test the softw...Before the task of autonomous underwater vehicle(AUV) was implemented actually,its semi-physical simulation system of pipeline tracking had been designed.This semi-physical simulation system was used to test the software logic,hardware architecture,data interface and reliability of the control system.To implement this system,the whole system plan,including interface computer and the methods of pipeline tracking,was described.Compared to numerical simulation,the semi-physical simulation was used to test the real software and hardware more veritably.In the semi-physical simulation system,tracking experiments of both straight lines and polygonal lines were carried out,considering the influence of ocean current and the situation of buried pipeline.The experimental results indicate that the AUV can do pipeline tracking task,when angles of pipeline are 15°,30°,45° and 60°.In the ocean current of 2 knots,AUV could track buried pipeline.展开更多
According to a research on the 30kVA simulation experimental platform of hydraulic wind tur- bine, its basic structure, composition and operation principle are expounded in this paper. An in- verter motor is used to s...According to a research on the 30kVA simulation experimental platform of hydraulic wind tur- bine, its basic structure, composition and operation principle are expounded in this paper. An in- verter motor is used to simulate the wind turbine, while a similarity calculation method is applied be- tween the small and large wind turbine. A fixed displacement pump-variable motor closed loop is used as the main transmission system, and a self-excited synchronous generator generates electricity through the grid connection. The experiment and simulation study on the speed and power control of the hydraulic wind turbine is conducted, based on the experimental platform, thus correctness and progressiveness of the experiment platform is further verified. The experimental platform study lays a foundation for further research on the characteristics of hydraulic wind turhln~展开更多
Missiles may be damaged when aeroservoelastic problem occurs,which is caused by the interaction of structure flexibility and flight control system.Because of the limit of wind tunnel test condition,numerical methods a...Missiles may be damaged when aeroservoelastic problem occurs,which is caused by the interaction of structure flexibility and flight control system.Because of the limit of wind tunnel test condition,numerical methods are mostly used in previous aeroservoelastic studies.However,series of assumptions and simplification on structures,aerodynamics and flight control systems are unavoidably introduced,and various nonlinear factors are also ignored,therefore,they result in considerable errors.A novel method called aeroservoelasticity semi-physical simulation test is proposed in this paper,which takes the flexible missile with control system as the test object.Vibration signals at several locations of the missile are measured by accelerometers,then corresponding unsteady aerodynamics is computed based on the fact that airflow at high Mach is nearly quasi-steady,and finally unsteady aerodynamics is exerted simultaneously by shakers at certain locations of the missile.The aeroservoelasticity semi-physical simulation test system can be constructed after the control system is closed.Open loop transfer function test and closed loop stability test are carried out in sequence.The test principle and method proposed in this paper are verified by the concordance between the results of numerical simulation and experiment.展开更多
A mathematical hydraulic support self-tracking model for three-machine cooperative mining is proposed to address low efficiency and difficulties in strategy evaluation of a fully mechanized coal face.The proposed mode...A mathematical hydraulic support self-tracking model for three-machine cooperative mining is proposed to address low efficiency and difficulties in strategy evaluation of a fully mechanized coal face.The proposed model uses the coordinates and traction speed of the shearer to calculate the frequency of the circular hydraulic support and realize the coordinated operation of the three-machine mining technology.A unity3d hardware-in-the-loop simulation experimental hearer and hydraulic support platform was used to validate the model of autonomous follow-up.The results indicate that collaborative control of coal mining allowed for an efficiency 3.76%higher than under automatic operation mode and 46.03%higher than under manual control;thus,The mathematical model provided an improved production efficiency of the fully mechanized mining face.The mathematical model also provides a more intelligent and reliable security support,and improves the intelligent level of hydraulic support follow-up control.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
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
基金Supported by the 863 Project under Grant No.2008AA092301the Fundamental Research Foundation of Harbin Engineering University under Grant No.2007001
文摘S surface controllers have been proven to provide effective motion control for an autonomous underwater vehicle (AUV).However, it is difficult to adjust their control parameters manually.Choosing the optimum parameters for the controller of a particular AUV is a significant challenge.To automate the process, a modified particle swarm optimization (MPSO) algorithm was proposed.It was based on immune theory, and used a nonlinear regression strategy for inertia weight to optimize AUV control parameters.A semi-physical simulation system for the AUV was developed as a platform to verify the proposed control method, and its structure was considered.The simulation results indicated that the semi-physical simulation platform was helpful, the optimization algorithm has good local and global searching abilities, and the method can be reliably used for an AUV.
基金Projects(50909025,51179035) supported by the National Natural Science Foundation of ChinaProject(HEUCFZ1003) supported by the Fundamental Research Funds for Central Universities of China
文摘Before the task of autonomous underwater vehicle(AUV) was implemented actually,its semi-physical simulation system of pipeline tracking had been designed.This semi-physical simulation system was used to test the software logic,hardware architecture,data interface and reliability of the control system.To implement this system,the whole system plan,including interface computer and the methods of pipeline tracking,was described.Compared to numerical simulation,the semi-physical simulation was used to test the real software and hardware more veritably.In the semi-physical simulation system,tracking experiments of both straight lines and polygonal lines were carried out,considering the influence of ocean current and the situation of buried pipeline.The experimental results indicate that the AUV can do pipeline tracking task,when angles of pipeline are 15°,30°,45° and 60°.In the ocean current of 2 knots,AUV could track buried pipeline.
基金Supported by the National Key Basic Research Development Program of China(No.2014CB046405)the National Natural Science Foundation of China(No.51475406,51405423)the Hebei Youth Fund(No.QN20132017)
文摘According to a research on the 30kVA simulation experimental platform of hydraulic wind tur- bine, its basic structure, composition and operation principle are expounded in this paper. An in- verter motor is used to simulate the wind turbine, while a similarity calculation method is applied be- tween the small and large wind turbine. A fixed displacement pump-variable motor closed loop is used as the main transmission system, and a self-excited synchronous generator generates electricity through the grid connection. The experiment and simulation study on the speed and power control of the hydraulic wind turbine is conducted, based on the experimental platform, thus correctness and progressiveness of the experiment platform is further verified. The experimental platform study lays a foundation for further research on the characteristics of hydraulic wind turhln~
基金supported by the National Natural Science Foundation of China (Grant Nos. 90716006,10902006)
文摘Missiles may be damaged when aeroservoelastic problem occurs,which is caused by the interaction of structure flexibility and flight control system.Because of the limit of wind tunnel test condition,numerical methods are mostly used in previous aeroservoelastic studies.However,series of assumptions and simplification on structures,aerodynamics and flight control systems are unavoidably introduced,and various nonlinear factors are also ignored,therefore,they result in considerable errors.A novel method called aeroservoelasticity semi-physical simulation test is proposed in this paper,which takes the flexible missile with control system as the test object.Vibration signals at several locations of the missile are measured by accelerometers,then corresponding unsteady aerodynamics is computed based on the fact that airflow at high Mach is nearly quasi-steady,and finally unsteady aerodynamics is exerted simultaneously by shakers at certain locations of the missile.The aeroservoelasticity semi-physical simulation test system can be constructed after the control system is closed.Open loop transfer function test and closed loop stability test are carried out in sequence.The test principle and method proposed in this paper are verified by the concordance between the results of numerical simulation and experiment.
基金This work was supported by the Project funded by China Postdoctoral Science Foundation under Grant 2019M651081the Merit Funding for the Returned Overseas Personnel Sci-Tech Activities of Shanxi Province under Grant 2016 and Key Research and Development Program of Shanxi(2019)and Innovation Programs of Higher Education Institutions in Shanxi(2019L0305).
文摘A mathematical hydraulic support self-tracking model for three-machine cooperative mining is proposed to address low efficiency and difficulties in strategy evaluation of a fully mechanized coal face.The proposed model uses the coordinates and traction speed of the shearer to calculate the frequency of the circular hydraulic support and realize the coordinated operation of the three-machine mining technology.A unity3d hardware-in-the-loop simulation experimental hearer and hydraulic support platform was used to validate the model of autonomous follow-up.The results indicate that collaborative control of coal mining allowed for an efficiency 3.76%higher than under automatic operation mode and 46.03%higher than under manual control;thus,The mathematical model provided an improved production efficiency of the fully mechanized mining face.The mathematical model also provides a more intelligent and reliable security support,and improves the intelligent level of hydraulic support follow-up control.
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.
