The Luzon Island is a volcanic arc sandwiched by the eastward subducting South China Sea and the northwestward subducting Philippine Sea plate. Through experiments of plane-stress, elastic, and 2-dimensional finite-el...The Luzon Island is a volcanic arc sandwiched by the eastward subducting South China Sea and the northwestward subducting Philippine Sea plate. Through experiments of plane-stress, elastic, and 2-dimensional finite-element modeling, we evaluated the relationship between plate kinematics and present-day deformation of Luzon Island and adjacent sea areas. The concept of coupling rate was applied to define the boundary velocities along the subduction zones. The distribution of velocity fields calculated in our models was compared with the velocity field revealed by recent geodetic （GPS） observations. The best model was obtained that accounts for the observed velocity field within the limits of acceptable mechanical parameters and reasonable boundary conditions. Sensitivity of the selection of parameters and boundary conditions were evaluated. The model is sensitive to the direction of convergence between the South China Sea and the Philippine Sea plates, and to different coupling rates in the Manila trench, Philippine trench and eastern Luzon trough. We suggest that a change of ±15° of the direction of motion of the Philippine Sea plate can induce important changes in the distribution of the computed displacement trajectories, and the movement of the Philippine Sea plate toward azimuth 330° best explains the velocity pattern observed in Luzon Island. In addition, through sensitivity analysis we conclude that the coupling rate in the Manila trench is much smaller compared with the rates in the eastern Luzon trough and the Philippine trench. This indicates that a significant part of momentum of the Philippine Sea plate motion has been absorbed by the Manila trench; whereas, a part of the momentum has been transmitted into Luzon Island through the eastern Luzon trough and the Philippine trench.展开更多
A thee-dimensional finite-element simulation of stretching technological parameters of heavy forgings is performed by using ANSYS program. The law of internal stress distribution with different bt/h (tool width ratio...A thee-dimensional finite-element simulation of stretching technological parameters of heavy forgings is performed by using ANSYS program. The law of internal stress distribution with different bt/h (tool width ratio) and different bb/h (blank width ratio) is studied. Consequently,the critical tool width ratio( bt/h )cr and blank width ratio( bb/ h )cr leading no bi-axial tension are obtained. It lays a credible foundation for designing reasonable stretching technology.展开更多
The structural de formation of Lu’ an mining area is characterized by a remarkable feature of zoning along E-W direction, in the east limb of Qinshui basin, Shanxi Province, China. The re gional tectonic stress field...The structural de formation of Lu’ an mining area is characterized by a remarkable feature of zoning along E-W direction, in the east limb of Qinshui basin, Shanxi Province, China. The re gional tectonic stress fields and basement tectonics are two fundamental factors to control the cover tectonic framework. This paper uses the finite-element method with a elastic-plastic pIan problem model to simulate the three periods of stress fields resulting from field geological study’ Based on these works, the formation and evolution of tectonic framework of Lu’ an mining area have been discussed.展开更多
The dynamic process of the 2008 Wenehuan earthquake is simulated by finite-element method （ FEM）, and the results suggest that we may be able to estimate the occurrence time, location, and magnitude of similar earth...The dynamic process of the 2008 Wenehuan earthquake is simulated by finite-element method （ FEM）, and the results suggest that we may be able to estimate the occurrence time, location, and magnitude of similar earthquakes in the future. Thus a numerical earthquake prediction （NEP） program is proposed; the reliability of it is dependent on its gradual refinement and the parameters used in the models.展开更多
The electromagnetic(EM)telemetry systems,employed for real-time data transmission from the borehole and the earth surface during drilling,are widely used in measurement-while-drilling(MWD)and logging-while-drilling(LW...The electromagnetic(EM)telemetry systems,employed for real-time data transmission from the borehole and the earth surface during drilling,are widely used in measurement-while-drilling(MWD)and logging-while-drilling(LWD).Several numerical methods,including the method of moments(MoM),the electric field integral equation(EFIE)method,and the finite-element(FE)method have been developed for the simulation of EM telemetry systems.The computational process of these methods is complicated and time-consuming.To solve this problem,we introduce an axisymmetric semi-analytical FE method(SAFEM)in the cylindrical coordinate system with the virtual layering technique for rapid simulation of EM telemetry in a layered earth.The proposed method divides the computational domain into a series of homogeneous layers.For each layer,only its cross-section is discretized,and a high-precision integration method based on Riccati equations is employed for the calculation of longitudinally homogeneous sections.The block-tridiagonal structure of the global coefficient matrix enables the use of the block Thomas algorithm,facilitating the efficient simulation of EM telemetry problems in layered media.After the theoretical development,we validate the accuracy and efficiency of our algorithm through a series of numerical experiments and comparisons with the Multiphysics modeling software COMSOL.We also discussed the impact of system parameters on EM telemetry signal and demonstrated the applicability of our method by testing it on a field dataset acquired from Dezhou,Shandong Province,China.展开更多
In hot deformation, the flow stress curves of steels always present as two typical types: at relatively high temperature and low strain rate, the flow stress may first increase and then attain a steady value without r...In hot deformation, the flow stress curves of steels always present as two typical types: at relatively high temperature and low strain rate, the flow stress may first increase and then attain a steady value without reaching an obvious peak stress; in other situations, the flow stress decreases after reaching peak stress and then attains a steady value. A new phenomenological model,described by a sine-function equation, is proposed to define the relationship between flow stress and deformation parameters. A series of isothermal compressions for a carbon steel were carried out, as a case study, to obtain basic experimental data.Parameters of the new model were sequentially determined. The predicted results of the proposed model were compared with actual measured data. Good accuracy was found in the standard statistical parameters of correlation coefficient, root mean square error, and average absolute relative error with the values of 0.935, 7.137 MPa and 4.352%, respectively. Discussion of applications of different models in finite-element simulation demonstrated the benefit of the new model. When comparing the simulation results of three different deformation patterns with large strain, the new model showed 10%–20% lower predicted forming load than the original Arrhenius equation, and better applicability and reliability than modified Arrhenius equations.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
基金supported by the National Scientific and Tech-nological Support Project of China (No. 2006BAB19B02)the Guangdong Natural Science Foundation (No. 07004206)the National Natural Science Foundation of China (No. 40476026)
文摘The Luzon Island is a volcanic arc sandwiched by the eastward subducting South China Sea and the northwestward subducting Philippine Sea plate. Through experiments of plane-stress, elastic, and 2-dimensional finite-element modeling, we evaluated the relationship between plate kinematics and present-day deformation of Luzon Island and adjacent sea areas. The concept of coupling rate was applied to define the boundary velocities along the subduction zones. The distribution of velocity fields calculated in our models was compared with the velocity field revealed by recent geodetic （GPS） observations. The best model was obtained that accounts for the observed velocity field within the limits of acceptable mechanical parameters and reasonable boundary conditions. Sensitivity of the selection of parameters and boundary conditions were evaluated. The model is sensitive to the direction of convergence between the South China Sea and the Philippine Sea plates, and to different coupling rates in the Manila trench, Philippine trench and eastern Luzon trough. We suggest that a change of ±15° of the direction of motion of the Philippine Sea plate can induce important changes in the distribution of the computed displacement trajectories, and the movement of the Philippine Sea plate toward azimuth 330° best explains the velocity pattern observed in Luzon Island. In addition, through sensitivity analysis we conclude that the coupling rate in the Manila trench is much smaller compared with the rates in the eastern Luzon trough and the Philippine trench. This indicates that a significant part of momentum of the Philippine Sea plate motion has been absorbed by the Manila trench; whereas, a part of the momentum has been transmitted into Luzon Island through the eastern Luzon trough and the Philippine trench.
基金This project is supported by Doctorate Foundation of Ministry of Education of China(No. 96021603) . Manuscript received
文摘A thee-dimensional finite-element simulation of stretching technological parameters of heavy forgings is performed by using ANSYS program. The law of internal stress distribution with different bt/h (tool width ratio) and different bb/h (blank width ratio) is studied. Consequently,the critical tool width ratio( bt/h )cr and blank width ratio( bb/ h )cr leading no bi-axial tension are obtained. It lays a credible foundation for designing reasonable stretching technology.
文摘The structural de formation of Lu’ an mining area is characterized by a remarkable feature of zoning along E-W direction, in the east limb of Qinshui basin, Shanxi Province, China. The re gional tectonic stress fields and basement tectonics are two fundamental factors to control the cover tectonic framework. This paper uses the finite-element method with a elastic-plastic pIan problem model to simulate the three periods of stress fields resulting from field geological study’ Based on these works, the formation and evolution of tectonic framework of Lu’ an mining area have been discussed.
基金supported by the National Natural Science Foundation ofChina(40974020,40074024)National 973 Project of China2008(B425704)State Key Laboratory of Earthguake Dynamics Project(LED2008B02)
文摘The dynamic process of the 2008 Wenehuan earthquake is simulated by finite-element method （ FEM）, and the results suggest that we may be able to estimate the occurrence time, location, and magnitude of similar earthquakes in the future. Thus a numerical earthquake prediction （NEP） program is proposed; the reliability of it is dependent on its gradual refinement and the parameters used in the models.
基金supported by the Major Research Project on Scientific Instrument Development of the National Natural Science Foundation of China(42327901)National Natural Science Foundation of China(42030806,42074120,41904104,423B2405).
文摘The electromagnetic(EM)telemetry systems,employed for real-time data transmission from the borehole and the earth surface during drilling,are widely used in measurement-while-drilling(MWD)and logging-while-drilling(LWD).Several numerical methods,including the method of moments(MoM),the electric field integral equation(EFIE)method,and the finite-element(FE)method have been developed for the simulation of EM telemetry systems.The computational process of these methods is complicated and time-consuming.To solve this problem,we introduce an axisymmetric semi-analytical FE method(SAFEM)in the cylindrical coordinate system with the virtual layering technique for rapid simulation of EM telemetry in a layered earth.The proposed method divides the computational domain into a series of homogeneous layers.For each layer,only its cross-section is discretized,and a high-precision integration method based on Riccati equations is employed for the calculation of longitudinally homogeneous sections.The block-tridiagonal structure of the global coefficient matrix enables the use of the block Thomas algorithm,facilitating the efficient simulation of EM telemetry problems in layered media.After the theoretical development,we validate the accuracy and efficiency of our algorithm through a series of numerical experiments and comparisons with the Multiphysics modeling software COMSOL.We also discussed the impact of system parameters on EM telemetry signal and demonstrated the applicability of our method by testing it on a field dataset acquired from Dezhou,Shandong Province,China.
基金supported by the National Natural Science Foundation of China(Grant No.51475294)
文摘In hot deformation, the flow stress curves of steels always present as two typical types: at relatively high temperature and low strain rate, the flow stress may first increase and then attain a steady value without reaching an obvious peak stress; in other situations, the flow stress decreases after reaching peak stress and then attains a steady value. A new phenomenological model,described by a sine-function equation, is proposed to define the relationship between flow stress and deformation parameters. A series of isothermal compressions for a carbon steel were carried out, as a case study, to obtain basic experimental data.Parameters of the new model were sequentially determined. The predicted results of the proposed model were compared with actual measured data. Good accuracy was found in the standard statistical parameters of correlation coefficient, root mean square error, and average absolute relative error with the values of 0.935, 7.137 MPa and 4.352%, respectively. Discussion of applications of different models in finite-element simulation demonstrated the benefit of the new model. When comparing the simulation results of three different deformation patterns with large strain, the new model showed 10%–20% lower predicted forming load than the original Arrhenius equation, and better applicability and reliability than modified Arrhenius equations.
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.
