The Reynolds-averaged Navier-Stokes（RANS）,such as the original k-ω two-equation closures,have been very popular in providing good prediction for a wide variety of flows with presently available computational resour...The Reynolds-averaged Navier-Stokes（RANS）,such as the original k-ω two-equation closures,have been very popular in providing good prediction for a wide variety of flows with presently available computational resource.But for cavitating flows,the above equations noticeably over-predict turbulent production and hence effective viscosity.In this paper,the detached eddy simulation（DES） method for time-dependent turbulent cavitating flows is investigated.To assess the state-of-the-art of computational capabilities,different turbulence models including the widely used RANS model and DES model are conducted.Firstly,in order to investigate the grid dependency in computations,different grid sizes are adopted in the computation.Furthermore,the credibility of DES model is supported by the unsteady cavitating flows over a 2D hydrofoil.The results show that the DES model can effectively reduce the eddy viscosities.From the experimental validations regarding the force analysis,frequency and the unsteady cavity visualizations,more favorable agreement with experimental visualizations and measurements are obtained by DES model.DES model is better able to capture unsteady phenomena including cavity length and the resulting hydrodynamic characteristics,reproduces the time-averaged velocity quantitatively around the hydrofoil,and yields more acceptable and unsteady dynamics features.The DES model has shown to be effective in improving the overall predictive capability of unsteady cavitating flows.展开更多
In order to describe an investigation of the flow around high-speed train on a bridge under cross winds using detached-eddy simulation(DES), a 1/8th scale model of a three-car high-speed train and a typical bridge mod...In order to describe an investigation of the flow around high-speed train on a bridge under cross winds using detached-eddy simulation(DES), a 1/8th scale model of a three-car high-speed train and a typical bridge model are employed, Numerical wind tunnel technology based on computational fluid dynamics(CFD) is used, and the CFD models are set as stationary models. The Reynolds number of the flow, based on the inflow velocity and the height of the vehicle, is 1.9×10~6. The computations are conducted under three cases, train on the windward track on the bridge(WWC), train on the leeward track on the bridge(LWC) and train on the flat ground(FGC). Commercial software FLUENT is used and the mesh sensitivity research is carried out by three different grids: coarse, medium and fine. Results show that compared with FGC case, the side force coefficients of the head cars for the WWC and LWC cases increases by 14% and 29%, respectively; the coefficients of middle cars for the WWC and LWC increase by 32% and 10%, respectively; and that of the tail car increases by 45% for the WWC whereas decreases by 2% for the LWC case. The most notable thing is that the side force and the rolling moment of the head car are greater for the LWC, while the side force and the rolling moment of the middle car and the tail car are greater for the WWC. Comparing the velocity profiles at different locations, the flow is significantly influenced by the bridge-train system when the air is close to it. For the three cases(WWC, LWC and FGC), the pressure on the windward side of train is mostly positive while that of the leeward side is negative. The discrepancy of train's aerodynamic force is due to the different surface area of positive pressure and negative pressure zone. Many vortices are born on the leeward edge of the roofs. Theses vortices develop downstream, detach and dissipate into the wake region. The eddies develop irregularly, leading to a noticeably turbulent flow at leeward side of train.展开更多
Space vehicle in atmosphere travels mostly at supersonic speed and generates a very strong bow shockwave around its blunt nose. Oblique shock and conical separated flow zone generated by a forward disk-tip spike signi...Space vehicle in atmosphere travels mostly at supersonic speed and generates a very strong bow shockwave around its blunt nose. Oblique shock and conical separated flow zone generated by a forward disk-tip spike significantly reduce the drag by reducing the high pressure area on the blunt nose. This study employs improved delayed detached eddy simulation to investigate the characteristic flow structures around a spike-tipped blunt nose at Mach number of 3 and Reynolds number（based on the blunt-body diameter） of 2.72x10;. The calculated time-averaged quantities agree well with experimental data. Characteristic frequencies in different flow regions are extracted using fast Fourier transform. It is found that two distinct instability modes exist: oscillation mode and pulsation mode. The former is related to the foreshock/turbulence interaction with nondimensional frequency at around 0.004. The latter corresponds to the interaction between turbulence and shock structures around the blunt nose, with a typical coherent structure shedding frequency at 0.092.展开更多
Detailed formulation of the detached-eddy simulation （DES） based on shear stress transport model （SST） was deduced. Based on finite volume method, detached-eddy simulation of super- sonic turbulent flow over rearw...Detailed formulation of the detached-eddy simulation （DES） based on shear stress transport model （SST） was deduced. Based on finite volume method, detached-eddy simulation of super- sonic turbulent flow over rearward facing step was conducted. Multi-block structured non-conform grid was designed. The obtained distribution of wall pressure coefficient along the downstream of the step was in good agreement with experiment. The structure of supersonic flow over rearward facing step is complicated and contains boundary layer-shock interaction, shock-shock interaction and sec- ondary flow separation. The predictions of the corner pressure and location of the reattachment shock are more exact than the Reynolds-averaged method. Results show that detached-eddy simulation can simulate the supersonic separated flows exactly and has advantages over Reynolds-averaged method. The partition of the detached-eddy simulation can be easily achieved by using multi-block non-conform grid, which reduces the requirement of the computational resources as well.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
Polyethersulfone(PES)can be widely used in extreme environments due to its exceptional strength and stability.In this study,molecular dynamics(MD)simulations were used to construct tribological models of PES under var...Polyethersulfone(PES)can be widely used in extreme environments due to its exceptional strength and stability.In this study,molecular dynamics(MD)simulations were used to construct tribological models of PES under varying pressures.The variations of PES molecular chains and frictional interface properties were explored for understanding microscopic tribological mechanism.The simulation results show that high pressure and high vacuum conditions reduce the coefficient of friction and wear rate.The variations in radial distribution function(RDF),relative concentration of atoms,friction interface temperature,and atomic motion velocity were analyzed.It was found that high pressure and high vacuum promote PES molecular chains moving away from the surface of the iron atomic layer,decreasing interaction energy,RDF,temperature,and velocity at the friction interface.This work offers novel methodologies and theoretical insights for studying the friction and wear of polymer composites in complex environments.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 National Natural Science Foundation of China (Grant No.11172040)
文摘The Reynolds-averaged Navier-Stokes（RANS）,such as the original k-ω two-equation closures,have been very popular in providing good prediction for a wide variety of flows with presently available computational resource.But for cavitating flows,the above equations noticeably over-predict turbulent production and hence effective viscosity.In this paper,the detached eddy simulation（DES） method for time-dependent turbulent cavitating flows is investigated.To assess the state-of-the-art of computational capabilities,different turbulence models including the widely used RANS model and DES model are conducted.Firstly,in order to investigate the grid dependency in computations,different grid sizes are adopted in the computation.Furthermore,the credibility of DES model is supported by the unsteady cavitating flows over a 2D hydrofoil.The results show that the DES model can effectively reduce the eddy viscosities.From the experimental validations regarding the force analysis,frequency and the unsteady cavity visualizations,more favorable agreement with experimental visualizations and measurements are obtained by DES model.DES model is better able to capture unsteady phenomena including cavity length and the resulting hydrodynamic characteristics,reproduces the time-averaged velocity quantitatively around the hydrofoil,and yields more acceptable and unsteady dynamics features.The DES model has shown to be effective in improving the overall predictive capability of unsteady cavitating flows.
基金Project(U1534210)supported by the National Natural Science Foundation of ChinaProject(14JJ1003)supported by the Natural Science Foundation of Hunan Province,China+2 种基金Project(2015CX003)supported by the Project of Innovation-driven Plan in Central South University,ChinaProject(14JC1003)supported by the Natural Science Foundation of Hunan Province,ChinaProject(2015T002-A)supported by the Technological Research and Development program of China Railways Cooperation
文摘In order to describe an investigation of the flow around high-speed train on a bridge under cross winds using detached-eddy simulation(DES), a 1/8th scale model of a three-car high-speed train and a typical bridge model are employed, Numerical wind tunnel technology based on computational fluid dynamics(CFD) is used, and the CFD models are set as stationary models. The Reynolds number of the flow, based on the inflow velocity and the height of the vehicle, is 1.9×10~6. The computations are conducted under three cases, train on the windward track on the bridge(WWC), train on the leeward track on the bridge(LWC) and train on the flat ground(FGC). Commercial software FLUENT is used and the mesh sensitivity research is carried out by three different grids: coarse, medium and fine. Results show that compared with FGC case, the side force coefficients of the head cars for the WWC and LWC cases increases by 14% and 29%, respectively; the coefficients of middle cars for the WWC and LWC increase by 32% and 10%, respectively; and that of the tail car increases by 45% for the WWC whereas decreases by 2% for the LWC case. The most notable thing is that the side force and the rolling moment of the head car are greater for the LWC, while the side force and the rolling moment of the middle car and the tail car are greater for the WWC. Comparing the velocity profiles at different locations, the flow is significantly influenced by the bridge-train system when the air is close to it. For the three cases(WWC, LWC and FGC), the pressure on the windward side of train is mostly positive while that of the leeward side is negative. The discrepancy of train's aerodynamic force is due to the different surface area of positive pressure and negative pressure zone. Many vortices are born on the leeward edge of the roofs. Theses vortices develop downstream, detach and dissipate into the wake region. The eddies develop irregularly, leading to a noticeably turbulent flow at leeward side of train.
基金funded by the National Natural Science Foundation of China(Nos.11572177,11572176,51376106 and 11272183)the Tsinghua University Initiative Scientific Research Program of China(No.2014z21020)
文摘Space vehicle in atmosphere travels mostly at supersonic speed and generates a very strong bow shockwave around its blunt nose. Oblique shock and conical separated flow zone generated by a forward disk-tip spike significantly reduce the drag by reducing the high pressure area on the blunt nose. This study employs improved delayed detached eddy simulation to investigate the characteristic flow structures around a spike-tipped blunt nose at Mach number of 3 and Reynolds number（based on the blunt-body diameter） of 2.72x10;. The calculated time-averaged quantities agree well with experimental data. Characteristic frequencies in different flow regions are extracted using fast Fourier transform. It is found that two distinct instability modes exist: oscillation mode and pulsation mode. The former is related to the foreshock/turbulence interaction with nondimensional frequency at around 0.004. The latter corresponds to the interaction between turbulence and shock structures around the blunt nose, with a typical coherent structure shedding frequency at 0.092.
文摘Detailed formulation of the detached-eddy simulation （DES） based on shear stress transport model （SST） was deduced. Based on finite volume method, detached-eddy simulation of super- sonic turbulent flow over rearward facing step was conducted. Multi-block structured non-conform grid was designed. The obtained distribution of wall pressure coefficient along the downstream of the step was in good agreement with experiment. The structure of supersonic flow over rearward facing step is complicated and contains boundary layer-shock interaction, shock-shock interaction and sec- ondary flow separation. The predictions of the corner pressure and location of the reattachment shock are more exact than the Reynolds-averaged method. Results show that detached-eddy simulation can simulate the supersonic separated flows exactly and has advantages over Reynolds-averaged method. The partition of the detached-eddy simulation can be easily achieved by using multi-block non-conform grid, which reduces the requirement of the computational resources as well.
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 No.52275460)the Key Research and Development Program Academician Cooperation Project of Tianjin(Grant No.24YFYSHZ00270)the Tianjin University of Technology Graduate Research(Grant No.YJ2303).
文摘Polyethersulfone(PES)can be widely used in extreme environments due to its exceptional strength and stability.In this study,molecular dynamics(MD)simulations were used to construct tribological models of PES under varying pressures.The variations of PES molecular chains and frictional interface properties were explored for understanding microscopic tribological mechanism.The simulation results show that high pressure and high vacuum conditions reduce the coefficient of friction and wear rate.The variations in radial distribution function(RDF),relative concentration of atoms,friction interface temperature,and atomic motion velocity were analyzed.It was found that high pressure and high vacuum promote PES molecular chains moving away from the surface of the iron atomic layer,decreasing interaction energy,RDF,temperature,and velocity at the friction interface.This work offers novel methodologies and theoretical insights for studying the friction and wear of polymer composites in complex environments.
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.
