A numerical approach based on the solution of the Reynolds-averaged Navier-Stokes(RANS) equations using the shear-stress transport(SST) turbulence model has been employed to investigate the hydrodynamic performance an...A numerical approach based on the solution of the Reynolds-averaged Navier-Stokes(RANS) equations using the shear-stress transport(SST) turbulence model has been employed to investigate the hydrodynamic performance and flow of tunnel thrusters.The flow passages between adjacent blades are discretized with prismatic cells so that the boundary layer flow is resolved down to the viscous sub-layer.The hydrodynamic performances predicted by the quasi-steady approach agree well with the experimental data for three impellers covering a range of blade area and pitch.Through analysis of the flow field,the reason why the hub of impeller also contributes to thrust which can amount to 40%—60% of the impeller thrust,and the mechanism of the impeller inducing an axial force on the hull are elucidated.展开更多
This paper investigates the influence of numerical methods and mesh resolution on the prediction accuracy of the aerodynamic behaviors of a 1/20 scaled generic high-speed train(HST)model.A thorough comparison is made ...This paper investigates the influence of numerical methods and mesh resolution on the prediction accuracy of the aerodynamic behaviors of a 1/20 scaled generic high-speed train(HST)model.A thorough comparison is made between partially averaged Navier-Stokes(PANS),large eddy simulation(LES),and wind tunnel experiments,covering aerodynamic forces,surface pressure,velocity distribution,and Reynolds stress and turbulent kinetic energy in the wake region.The Reynolds number for both simulations and experiments is set to 4.75×10^(5).The results show that the PANS approach accurately predicts flow characteristics observed in experiments and fine LES calculations,even with a low resolution grid.PANS exhibits a distinct advantage over LES when grid resolutions are insufficient for resolving near wall flow structures around the HST,both in open-air conditions and crosswind environments.Additionally,grid refinement improves the predictive accuracy of the HST's aerodynamic performance,particularly in the presence of small yaw angle.展开更多
In the present paper, the longitudinal dynamic flight stability properties of two model insects are predicted by an approximate theory and computed by numerical sim- ulation. The theory is based on the averaged model ...In the present paper, the longitudinal dynamic flight stability properties of two model insects are predicted by an approximate theory and computed by numerical sim- ulation. The theory is based on the averaged model （which assumes that the frequency of wingbeat is sufficiently higher than that of the body motion, so that the flapping wings＇ degrees of freedom relative to the body can be dropped and the wings can be replaced by wingbeat-cycle-average forces and moments）; the simulation solves the complete equations of motion coupled with the Navier-Stokes equations. Comparison between the theory and the simulation provides a test to the validity of the assumptions in the theory. One of the insects is a model dronefly which has relatively high wingbeat frequency （164 Hz） and the other is a model hawkmoth which has relatively low wingbeat frequency （26 Hz）. The results show that the averaged model is valid for the hawkmoth as well as for the dronefly. Since the wingbeat frequency of the hawkmoth is relatively low （the characteristic times of the natural modes of motion of the body divided by wingbeat period are relatively large） compared with many other insects, that the theory based on the averaged model is valid for the hawkmoth means that it could be valid for many insects.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
The existence of a global attractor is established for generalized Navier-Stokes equations incorporating damping term within the periodic domainΩ=[−π,π]^(n).Initially,we show the existence and uniqueness of strong ...The existence of a global attractor is established for generalized Navier-Stokes equations incorporating damping term within the periodic domainΩ=[−π,π]^(n).Initially,we show the existence and uniqueness of strong solutions.Subsequently,we verify the continuity of the associated semigroup when max{2n+1/n-1,5n+2/3n-2} < β <3n+2/n-2.Finally,we establish the existence of both H^(α)-global attractor and H^(2α)-global attractor.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
文摘A numerical approach based on the solution of the Reynolds-averaged Navier-Stokes(RANS) equations using the shear-stress transport(SST) turbulence model has been employed to investigate the hydrodynamic performance and flow of tunnel thrusters.The flow passages between adjacent blades are discretized with prismatic cells so that the boundary layer flow is resolved down to the viscous sub-layer.The hydrodynamic performances predicted by the quasi-steady approach agree well with the experimental data for three impellers covering a range of blade area and pitch.Through analysis of the flow field,the reason why the hub of impeller also contributes to thrust which can amount to 40%—60% of the impeller thrust,and the mechanism of the impeller inducing an axial force on the hull are elucidated.
基金Project(2024YFB4303300)supported by the National Key R&D Program of ChinaProject(52202429)supported by the National Natural Science Foundation of ChinaProject(2023JJ40747)supported by the Natural Science Foundation of Hunan Province,China。
文摘This paper investigates the influence of numerical methods and mesh resolution on the prediction accuracy of the aerodynamic behaviors of a 1/20 scaled generic high-speed train(HST)model.A thorough comparison is made between partially averaged Navier-Stokes(PANS),large eddy simulation(LES),and wind tunnel experiments,covering aerodynamic forces,surface pressure,velocity distribution,and Reynolds stress and turbulent kinetic energy in the wake region.The Reynolds number for both simulations and experiments is set to 4.75×10^(5).The results show that the PANS approach accurately predicts flow characteristics observed in experiments and fine LES calculations,even with a low resolution grid.PANS exhibits a distinct advantage over LES when grid resolutions are insufficient for resolving near wall flow structures around the HST,both in open-air conditions and crosswind environments.Additionally,grid refinement improves the predictive accuracy of the HST's aerodynamic performance,particularly in the presence of small yaw angle.
基金supported by the National Natural Science Foundation of China (10732030) and the 111 Project (B07009)
文摘In the present paper, the longitudinal dynamic flight stability properties of two model insects are predicted by an approximate theory and computed by numerical sim- ulation. The theory is based on the averaged model （which assumes that the frequency of wingbeat is sufficiently higher than that of the body motion, so that the flapping wings＇ degrees of freedom relative to the body can be dropped and the wings can be replaced by wingbeat-cycle-average forces and moments）; the simulation solves the complete equations of motion coupled with the Navier-Stokes equations. Comparison between the theory and the simulation provides a test to the validity of the assumptions in the theory. One of the insects is a model dronefly which has relatively high wingbeat frequency （164 Hz） and the other is a model hawkmoth which has relatively low wingbeat frequency （26 Hz）. The results show that the averaged model is valid for the hawkmoth as well as for the dronefly. Since the wingbeat frequency of the hawkmoth is relatively low （the characteristic times of the natural modes of motion of the body divided by wingbeat period are relatively large） compared with many other insects, that the theory based on the averaged model is valid for the hawkmoth means that it could be valid for many insects.
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.
文摘The existence of a global attractor is established for generalized Navier-Stokes equations incorporating damping term within the periodic domainΩ=[−π,π]^(n).Initially,we show the existence and uniqueness of strong solutions.Subsequently,we verify the continuity of the associated semigroup when max{2n+1/n-1,5n+2/3n-2} < β <3n+2/n-2.Finally,we establish the existence of both H^(α)-global attractor and H^(2α)-global attractor.
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.
