In order to further understand the land surface processes over the northern Tibetan Plateau, this study produced an off-line simulated examination at the Bujiao site on the northern Tibetan Plateau from June 2002 to A...In order to further understand the land surface processes over the northern Tibetan Plateau, this study produced an off-line simulated examination at the Bujiao site on the northern Tibetan Plateau from June 2002 to April 2004, using the Noah Land Surface Model （Noah LSM） and observed data from the CAMP/Tibet experiment. The observed data were neces- sarily corrected and the number of soil layers in the Noah LSM was changed from 4 to 10 to enable this off-line simulation and analysis. The main conclusions are as follows： the Noah LSM performed well on the northern Tibetan Plateau. The simulated net radiation, upward longwave radiation, and upward shortwave radiation demonstrated the same remarkable annual and seasonal variation as the observed data, especially the upward longwave radiation. The simulated soil temperatures were acceptably close to the observed temperatures, especially in the shallow soil layers. The simulated freezing and melting processes were shown to start from the surface soil layer and spread down to the deep soil layers, but they took longer than the observed processes. However, Noah LSM did not adequately simulate the soil moisture. Therefore, additional high-quality, long-term observations of land surface-atmosphere processes over the Tibetan Plateau will be a key factor in proper adiustments of the model parameters in the future.展开更多
A study of the interference simulation based on robot welding of the radar pedestal was carried out by using the KUKA Sim Pro simulation software and off-line program technology. Compared with the actual robot welding...A study of the interference simulation based on robot welding of the radar pedestal was carried out by using the KUKA Sim Pro simulation software and off-line program technology. Compared with the actual robot welding process, it was found that the trajectory of the simulated robot welding process in line with that recorded in the actual welding process, and the actual limit and interference appeared at the same place as the simulation process. There was no interference phenomenon on the outside weld-seam; on the internal weld-seam, especially on the weld-joint of support plate connected to the cylinder, a phenomenon of interference appeared. It was helpful to use the simulation method to guide the actual robot welding so as to protect robot from impacting and reduce the weld defects.展开更多
The advanced distributed hydrology-soil-vegetation model DHSVM,developed by Wigmosta et al.(1994)is introduced from US Pacific Northwest National Laboratory.To apply DHSVM in China for the first time some improvements...The advanced distributed hydrology-soil-vegetation model DHSVM,developed by Wigmosta et al.(1994)is introduced from US Pacific Northwest National Laboratory.To apply DHSVM in China for the first time some improvements have been made in terms of the basin characteristics: 1)to change evapotranspiration model,using the improved Penman-Monteith approach in place of the original one;2)to change the model structure,inserting datasets from 4 stations to grid cells for each river basin,instead of datasets from one or two stations;3)to develop new hydrology, vegetation and soil parameterization schemes for improving the simulated results,with focus on calculation and adjustment of 11 parameters,such as soil porosity (?),field capacity θ_(fc),leaf area index LAI,stochastic resistance γ_s,among the total 33 parameters.Then the improved DHSVM is driven by observed datasets for Luanhe River Basin and Sanggan River Basin,respectively.The simulated evapotranspiration(ET),runoff,snow water equivalent,water table,soil moisture and percolation are then gained as DHSVM outputs.The simulated ET shows that the highest peak appears in May or June instead of July or August.This is consistent with the real situations, owing to the improvement of ET model.The simulated runoff process and flood peak are quite consistent with the observed ones.The model efficiency values for Luanhe River and Sanggan River Basins are 0.89 and 0.82,respectively,which shows high simulating ability of the model system for both relatively humid and dry basins.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
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
With the rapid proliferation of electric vehicles,their charging loads pose new challenges to power grid stability and operational efficiency.To address this,this study employs a Monte Carlo simulation model to analyz...With the rapid proliferation of electric vehicles,their charging loads pose new challenges to power grid stability and operational efficiency.To address this,this study employs a Monte Carlo simulation model to analyze the charging load characteristics of six battery electric vehicle categories in Hebei Province,leveraging multi-source probabilistic distribution data under typical operational scenarios.The findings reveal that electric vehicle charging loads are primarily concentrated during midday and nighttime periods,with significant load fluctuations exerting substantial pressure on the grid.In response,this paper proposes strategic interventions including optimized charging infrastructure planning,time-of-use electricity pricing mechanisms,and smart charging technologies to balance grid loads.The results provide a theoretical foundation for electric vehicle load forecasting,smart grid dispatching,and vehicle-grid integration,thereby enhancing grid operational efficiency and sustainability.展开更多
In recent years,three-dimensional reconstruction technologies that employ multiple cameras have continued to evolve significantly,enabling remote collaboration among users in extended Reality(XR)environments.In additi...In recent years,three-dimensional reconstruction technologies that employ multiple cameras have continued to evolve significantly,enabling remote collaboration among users in extended Reality(XR)environments.In addition,methods for deploying multiple cameras for motion capture of users(e.g.,performers)are widely used in computer graphics.As the need to minimize and optimize the number of cameras grows to reduce costs,various technologies and research approaches focused on Optimal Camera Placement(OCP)are continually being proposed.However,as most existing studies assume homogeneous camera setups,there is a growing demand for studies on heterogeneous camera setups.For instance,technical demands keep emerging in scenarios with minimal camera configurations,especially regarding cost factors,the physical placement of cameras given the spatial structure,and image capture strategies for heterogeneous cameras,such as high-resolution RGB cameras and depth cameras.In this study,we propose a pre-visualization and simulation method for the optimal placement of heterogeneous cameras in XR environments,accounting for both the specifications of heterogeneous cameras(e.g.,field of view)and the physical configuration(e.g.,wall configuration)in real-world spaces.The proposed method performs a visibility analysis of cameras by considering each camera’s field-of-view volume,resolution,and unique characteristics,along with physicalspace constraints.This approach enables the optimal position and rotation of each camera to be recommended,along with the minimum number of cameras required.In the results of our study conducted in heterogeneous camera combinations,the proposed method achieved 81.7%~82.7%coverage of the target visual information using only 2~3 cameras.In contrast,single(or homogeneous)-typed cameras were required to use 11 cameras for 81.6%coverage.Accordingly,we found that camera deployment resources can be reduced with the proposed approaches.展开更多
Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted dru...Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted drug delivery.For implants,mechanical properties are key performance characteristics,so understanding the deformation and failure mechanisms is essential for selecting the appropriate implant structure.The deformation and fracture processes in PLA samples with different interior architectures have been studied through computer simulation and experimental research.Two TPMS topologies,the Schwarz Diamond and Gyroid architectures,were used for the sample construction by 3D printing.ANSYS software was utilized to simulate compressive deformation.It was found that under the same load,the vonMises stresses in the Gyroid structure are higher than those in the Schwartz Diamond structure,which was associated with the different orientations of the cells in the studied structures in relation to the direction of the loading axis.The deformation process occurs in the local regions of the studied TPMS structures.Maximum von Mises stresses were observed in the vertical parts of the structures oriented along the load direction.It was found that,unlike the Gyroid,the Schwartz Diamond structure contains a frame that forms unique stiffening ribs,which ensures the redistribution of the load under the vertical loading direction.An analysis of the mechanical characteristics of PLA samples with the Schwartz Diamond and Gyroid structures produced by the Fused Deposition Modeling(FDM)method was correlated with computer simulation.The Schwarz Diamond-type structure was shown to have a higher absorption energy than the Gyroid one.A study of the fracture in PLA samples with various cell sizes revealed a particular feature related to the samples’periodic surface topology and the 3D printing process.Scanning electron microscopic(SEM)studies of the samples deformed by compression showed thatwith an increase in the density of the samples,the failure mechanism changes from ductile to quasi-brittle due to the complex participation of both cell deformation and fiber deformation.展开更多
The effect of temperature on molten zone length was investigated through simulation to optimize the control of molten zone length during the experimental process. The temperature gradient distribution within the molte...The effect of temperature on molten zone length was investigated through simulation to optimize the control of molten zone length during the experimental process. The temperature gradient distribution within the molten zone during zone refining was simulated using COMSOL Multiphysics software and experimentally validated. The simulated molten zone length showed good agreement with the actual measured length. The experimental study of tellurium purification by zone refining was conducted under the following conditions: three passes of zone refining, a hydrogen flow rate of 0.5 L/min, and molten zone movement speeds of 0.5 and 1.0 mm/min. The results demonstrated that the removal efficiencies of impurities such as Ca and Cu exceeded 95%, while the removal efficiency of phosphorus (P) reached over 70%. And the purity of tellurium reached 6N.展开更多
Ice crystal icing is an important cause of accidents in aircraft engines.Ice formation in aircraft engines can cause internal blades to freeze,affecting the quality of the air flow field and blocking the flow path.On ...Ice crystal icing is an important cause of accidents in aircraft engines.Ice formation in aircraft engines can cause internal blades to freeze,affecting the quality of the air flow field and blocking the flow path.On the other hand,the entry of ice crystal particles into the combustion chamber can cause a decrease in temperature or even flameout,leading to engine surge or shutdown.Therefore,it is necessary to conduct multiphase flow tests on ice crystals for aircraft components such as aircraft engines.Conducting ice crystal multiphase flow tests on aircraft is an effective research method,but it requires the construction of an ice crystal multiphase flow test platform that meets relevant technical requirements.The paper focuses on the relevant experimental requirements and combines wind tunnel test structures to conduct multiphase flow numerical simulations on various forms of jet pipelines,obtaining particle motion distribution results.After comparison,the optimal form of jet structure is obtained,providing the best selection scheme for the design of relevant wind tunnel structures.展开更多
Centrifugal casting of ductile iron pipe is a high-temperature,semi-continuous production process.However,conducting laboratory research on the solidification process of centrifugal casting of ductile iron pipe presen...Centrifugal casting of ductile iron pipe is a high-temperature,semi-continuous production process.However,conducting laboratory research on the solidification process of centrifugal casting of ductile iron pipe presents significant challenges.In this study,a novel research method was introduced for investigating the solidification process of ductile iron pipe,namely thermal simulation of ductile iron pipe.Comparative research was conducted on the microstructure and properties of the thermal simulation sample and the ductile iron pipe.The findings indicate that the thermal simulation sample and ductile iron pipe exhibit good heat transfer similarity and microstructure similarity.The difference of cooling rate between thermal simulation sample and ductile pipe is less than 0.24℃·s^(-1),and the difference of microstructure content of free cementite,ferrite,and pearlite is less than 5%.The tensile strength of annealed ductile iron pipe is 466 MPa,with an elongation of 16.1%and a Brinell hardness of 156.5 HBW.In comparison,the tensile strength of annealed thermal simulation sample is 482.0 MPa,with an elongation of 15.5%and a Brinell hardness of 159.0 HBW.These results suggest that the thermal simulation experimental research method is both scientific and feasible,offering an objective,reliable,and cost-effective approach to laboratory research on ductile iron pipe.展开更多
Injecting impure CO_(2)for enhanced gas recovery(CO_(2)-EGR)offers a dual benefit by improving natural gas extraction while enabling CO_(2)sequestration.However,the interactions between CO_(2),N_(2),and CH_(4)under re...Injecting impure CO_(2)for enhanced gas recovery(CO_(2)-EGR)offers a dual benefit by improving natural gas extraction while enabling CO_(2)sequestration.However,the interactions between CO_(2),N_(2),and CH_(4)under reservoir conditions require further investigation.This study employs Grand Canonical Monte Carlo(GCMC)and Molecular Dynamics(MD)simulations to quantify the adsorption and diffusion behaviors of CO_(2),N_(2),and CH_(4)in quartz nanopores over a pressure range of 1-24 MPa under varying water saturations and gas compositions.The results indicate that:(1)CO_(2)exhibits the broadest energy distribution and the strongest adsorption stability,occupying about 20%-30%more adsorption sites than CH_(4)or N_(2)and showing the least sensitivity to water saturation,with only a 30%reduction at 50%saturation,compared to 60%for CH_(4),giving CO_(2)a clear competitive advantage.(2)The adsorption and desorption behaviors are strongly pressure dependent,as increasing pressure reduces the adsorption layer area and shifts gas distribution from adsorption dominated to free phase.Competitive adsorption analysis reveals that while CO_(2)dominates displacement at low pressures,mixtures that contain N_(2)achieve higher CH_(4)desorption efficiency above 13 MPa by mitigating diffusion resistance.(3)A higher N_(2)fraction improves CH_(4)diffusion coefficients,thereby facilitating gas mobility and ensuring superior recovery performance under high-pressure conditions.This study advances the fundamental knowledge of microscale gas behavior in tight sandstones and supports the feasibility of impure CO_(2)injection as a practical strategy for sustainable gas production.展开更多
基金the National Natural Science Foundation of China (Nos. 41075053 and 41275016)
文摘In order to further understand the land surface processes over the northern Tibetan Plateau, this study produced an off-line simulated examination at the Bujiao site on the northern Tibetan Plateau from June 2002 to April 2004, using the Noah Land Surface Model （Noah LSM） and observed data from the CAMP/Tibet experiment. The observed data were neces- sarily corrected and the number of soil layers in the Noah LSM was changed from 4 to 10 to enable this off-line simulation and analysis. The main conclusions are as follows： the Noah LSM performed well on the northern Tibetan Plateau. The simulated net radiation, upward longwave radiation, and upward shortwave radiation demonstrated the same remarkable annual and seasonal variation as the observed data, especially the upward longwave radiation. The simulated soil temperatures were acceptably close to the observed temperatures, especially in the shallow soil layers. The simulated freezing and melting processes were shown to start from the surface soil layer and spread down to the deep soil layers, but they took longer than the observed processes. However, Noah LSM did not adequately simulate the soil moisture. Therefore, additional high-quality, long-term observations of land surface-atmosphere processes over the Tibetan Plateau will be a key factor in proper adiustments of the model parameters in the future.
基金Funded by Anhui Provincial Natural Science Foundation of China(GFKJ2015B002)Quality Engineering Project of Anhui province(2014zy122)
文摘A study of the interference simulation based on robot welding of the radar pedestal was carried out by using the KUKA Sim Pro simulation software and off-line program technology. Compared with the actual robot welding process, it was found that the trajectory of the simulated robot welding process in line with that recorded in the actual welding process, and the actual limit and interference appeared at the same place as the simulation process. There was no interference phenomenon on the outside weld-seam; on the internal weld-seam, especially on the weld-joint of support plate connected to the cylinder, a phenomenon of interference appeared. It was helpful to use the simulation method to guide the actual robot welding so as to protect robot from impacting and reduce the weld defects.
文摘The advanced distributed hydrology-soil-vegetation model DHSVM,developed by Wigmosta et al.(1994)is introduced from US Pacific Northwest National Laboratory.To apply DHSVM in China for the first time some improvements have been made in terms of the basin characteristics: 1)to change evapotranspiration model,using the improved Penman-Monteith approach in place of the original one;2)to change the model structure,inserting datasets from 4 stations to grid cells for each river basin,instead of datasets from one or two stations;3)to develop new hydrology, vegetation and soil parameterization schemes for improving the simulated results,with focus on calculation and adjustment of 11 parameters,such as soil porosity (?),field capacity θ_(fc),leaf area index LAI,stochastic resistance γ_s,among the total 33 parameters.Then the improved DHSVM is driven by observed datasets for Luanhe River Basin and Sanggan River Basin,respectively.The simulated evapotranspiration(ET),runoff,snow water equivalent,water table,soil moisture and percolation are then gained as DHSVM outputs.The simulated ET shows that the highest peak appears in May or June instead of July or August.This is consistent with the real situations, owing to the improvement of ET model.The simulated runoff process and flood peak are quite consistent with the observed ones.The model efficiency values for Luanhe River and Sanggan River Basins are 0.89 and 0.82,respectively,which shows high simulating ability of the model system for both relatively humid and dry basins.
基金National Key Research and Development Program of China(2022YFB4600902)Shandong Provincial Science Foundation for Outstanding Young Scholars(ZR2024YQ020)。
文摘Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties.
基金supported by the National Natural Science Foundation of China(Grant Nos.22193032 and 32401033)the Research Fund of Wenzhou Institute,Chinese Academy of Sciences(Grant Nos.WIUCASQD2020009,WIUCASQD2023005,XSZD2024004,2021HZSY0061,and WIUCASICTP2022)。
文摘The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segment forming the ATP catalytic pocket is highly conserved.Single-molecule experiments,however,have revealed subtle differences in efficiency between the F_(1) and V_(1) motors.Here,we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F_(1) and V_(1) ATPase.Our results show that the correlation between conformational changes in F_(1) is stronger than that in V_(1),indicating that the mechanochemical coupling in F_(1) is tighter than in V_(1).Moreover,the unidirectional rotation of F_(1) is more processive than that of V_(1),which accounts for the higher efficiency observed in F_(1) and explains the occasional backward steps detected in single-molecule experiments on V_(1).
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
基金financially supported by the National Natural Science Foundation of China(Nos.52173020 and 52573023)。
文摘Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.
文摘In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mechanisms during aggregation,it is difficult to conduct effective backdoor attacks.In addition,existing backdoor attack methods are faced with challenges,such as low backdoor accuracy,poor ability to evade anomaly detection,and unstable model training.To address these challenges,a method called adaptive simulation backdoor attack(ASBA)is proposed.Specifically,ASBA improves the stability of model training by manipulating the local training process and using an adaptive mechanism,the ability of the malicious model to evade anomaly detection by combing large simulation training and clipping,and the backdoor accuracy by introducing a stimulus model to amplify the impact of the backdoor in the global model.Extensive comparative experiments under five advanced defense scenarios show that ASBA can effectively evade anomaly detection and achieve high backdoor accuracy in the global model.Furthermore,it exhibits excellent stability and effectiveness after multiple rounds of attacks,outperforming state-of-the-art backdoor attack methods.
基金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funded by Humanities and Social Sciences of Ministry of Education Planning Fund of China,grant number 21YJA790009National Natural Science Foundation of China,grant number 72140001.
文摘With the rapid proliferation of electric vehicles,their charging loads pose new challenges to power grid stability and operational efficiency.To address this,this study employs a Monte Carlo simulation model to analyze the charging load characteristics of six battery electric vehicle categories in Hebei Province,leveraging multi-source probabilistic distribution data under typical operational scenarios.The findings reveal that electric vehicle charging loads are primarily concentrated during midday and nighttime periods,with significant load fluctuations exerting substantial pressure on the grid.In response,this paper proposes strategic interventions including optimized charging infrastructure planning,time-of-use electricity pricing mechanisms,and smart charging technologies to balance grid loads.The results provide a theoretical foundation for electric vehicle load forecasting,smart grid dispatching,and vehicle-grid integration,thereby enhancing grid operational efficiency and sustainability.
基金supported by the 2024 Research Fund of University of Ulsan.
文摘In recent years,three-dimensional reconstruction technologies that employ multiple cameras have continued to evolve significantly,enabling remote collaboration among users in extended Reality(XR)environments.In addition,methods for deploying multiple cameras for motion capture of users(e.g.,performers)are widely used in computer graphics.As the need to minimize and optimize the number of cameras grows to reduce costs,various technologies and research approaches focused on Optimal Camera Placement(OCP)are continually being proposed.However,as most existing studies assume homogeneous camera setups,there is a growing demand for studies on heterogeneous camera setups.For instance,technical demands keep emerging in scenarios with minimal camera configurations,especially regarding cost factors,the physical placement of cameras given the spatial structure,and image capture strategies for heterogeneous cameras,such as high-resolution RGB cameras and depth cameras.In this study,we propose a pre-visualization and simulation method for the optimal placement of heterogeneous cameras in XR environments,accounting for both the specifications of heterogeneous cameras(e.g.,field of view)and the physical configuration(e.g.,wall configuration)in real-world spaces.The proposed method performs a visibility analysis of cameras by considering each camera’s field-of-view volume,resolution,and unique characteristics,along with physicalspace constraints.This approach enables the optimal position and rotation of each camera to be recommended,along with the minimum number of cameras required.In the results of our study conducted in heterogeneous camera combinations,the proposed method achieved 81.7%~82.7%coverage of the target visual information using only 2~3 cameras.In contrast,single(or homogeneous)-typed cameras were required to use 11 cameras for 81.6%coverage.Accordingly,we found that camera deployment resources can be reduced with the proposed approaches.
文摘Because of the developed surface of the Triply PeriodicMinimumSurface(TPMS)structures,polylactide(PLA)products with a TPMS structure are thought to be promising bio soluble implants with the potential for targeted drug delivery.For implants,mechanical properties are key performance characteristics,so understanding the deformation and failure mechanisms is essential for selecting the appropriate implant structure.The deformation and fracture processes in PLA samples with different interior architectures have been studied through computer simulation and experimental research.Two TPMS topologies,the Schwarz Diamond and Gyroid architectures,were used for the sample construction by 3D printing.ANSYS software was utilized to simulate compressive deformation.It was found that under the same load,the vonMises stresses in the Gyroid structure are higher than those in the Schwartz Diamond structure,which was associated with the different orientations of the cells in the studied structures in relation to the direction of the loading axis.The deformation process occurs in the local regions of the studied TPMS structures.Maximum von Mises stresses were observed in the vertical parts of the structures oriented along the load direction.It was found that,unlike the Gyroid,the Schwartz Diamond structure contains a frame that forms unique stiffening ribs,which ensures the redistribution of the load under the vertical loading direction.An analysis of the mechanical characteristics of PLA samples with the Schwartz Diamond and Gyroid structures produced by the Fused Deposition Modeling(FDM)method was correlated with computer simulation.The Schwarz Diamond-type structure was shown to have a higher absorption energy than the Gyroid one.A study of the fracture in PLA samples with various cell sizes revealed a particular feature related to the samples’periodic surface topology and the 3D printing process.Scanning electron microscopic(SEM)studies of the samples deformed by compression showed thatwith an increase in the density of the samples,the failure mechanism changes from ductile to quasi-brittle due to the complex participation of both cell deformation and fiber deformation.
基金financial support from the National Key Research and Development Program of China(No.2023YFC2907904)the National Natural Science Foundation of China(Nos.52374364,52104355,52074363)+1 种基金National Sustainable Development Agenda Innovation Demonstration Zones:Provincial Special“Open Competition”Project in Chenzhou,China(No.2022sfq57)Postdoctoral Innovation Talent Support Program,China(No.BX20230438)。
文摘The effect of temperature on molten zone length was investigated through simulation to optimize the control of molten zone length during the experimental process. The temperature gradient distribution within the molten zone during zone refining was simulated using COMSOL Multiphysics software and experimentally validated. The simulated molten zone length showed good agreement with the actual measured length. The experimental study of tellurium purification by zone refining was conducted under the following conditions: three passes of zone refining, a hydrogen flow rate of 0.5 L/min, and molten zone movement speeds of 0.5 and 1.0 mm/min. The results demonstrated that the removal efficiencies of impurities such as Ca and Cu exceeded 95%, while the removal efficiency of phosphorus (P) reached over 70%. And the purity of tellurium reached 6N.
文摘Ice crystal icing is an important cause of accidents in aircraft engines.Ice formation in aircraft engines can cause internal blades to freeze,affecting the quality of the air flow field and blocking the flow path.On the other hand,the entry of ice crystal particles into the combustion chamber can cause a decrease in temperature or even flameout,leading to engine surge or shutdown.Therefore,it is necessary to conduct multiphase flow tests on ice crystals for aircraft components such as aircraft engines.Conducting ice crystal multiphase flow tests on aircraft is an effective research method,but it requires the construction of an ice crystal multiphase flow test platform that meets relevant technical requirements.The paper focuses on the relevant experimental requirements and combines wind tunnel test structures to conduct multiphase flow numerical simulations on various forms of jet pipelines,obtaining particle motion distribution results.After comparison,the optimal form of jet structure is obtained,providing the best selection scheme for the design of relevant wind tunnel structures.
基金financially supported by the National Natural Science Foundation of China(52130109)。
文摘Centrifugal casting of ductile iron pipe is a high-temperature,semi-continuous production process.However,conducting laboratory research on the solidification process of centrifugal casting of ductile iron pipe presents significant challenges.In this study,a novel research method was introduced for investigating the solidification process of ductile iron pipe,namely thermal simulation of ductile iron pipe.Comparative research was conducted on the microstructure and properties of the thermal simulation sample and the ductile iron pipe.The findings indicate that the thermal simulation sample and ductile iron pipe exhibit good heat transfer similarity and microstructure similarity.The difference of cooling rate between thermal simulation sample and ductile pipe is less than 0.24℃·s^(-1),and the difference of microstructure content of free cementite,ferrite,and pearlite is less than 5%.The tensile strength of annealed ductile iron pipe is 466 MPa,with an elongation of 16.1%and a Brinell hardness of 156.5 HBW.In comparison,the tensile strength of annealed thermal simulation sample is 482.0 MPa,with an elongation of 15.5%and a Brinell hardness of 159.0 HBW.These results suggest that the thermal simulation experimental research method is both scientific and feasible,offering an objective,reliable,and cost-effective approach to laboratory research on ductile iron pipe.
基金supported by the National Natural Science Foundation of China(Grant No.U23A2022)the National Natural Science Foundation of China(Grant No.52474047)+2 种基金the Natural Science Foundation of Chongqing(Grant No.CSTB2024NSCQ-MSX0951)the Natural Science Foundation of Sichuan Province(Grant No.2025ZNSFSC1357)the National Science and Technology Major Project(Grant No.2025ZD1404307).
文摘Injecting impure CO_(2)for enhanced gas recovery(CO_(2)-EGR)offers a dual benefit by improving natural gas extraction while enabling CO_(2)sequestration.However,the interactions between CO_(2),N_(2),and CH_(4)under reservoir conditions require further investigation.This study employs Grand Canonical Monte Carlo(GCMC)and Molecular Dynamics(MD)simulations to quantify the adsorption and diffusion behaviors of CO_(2),N_(2),and CH_(4)in quartz nanopores over a pressure range of 1-24 MPa under varying water saturations and gas compositions.The results indicate that:(1)CO_(2)exhibits the broadest energy distribution and the strongest adsorption stability,occupying about 20%-30%more adsorption sites than CH_(4)or N_(2)and showing the least sensitivity to water saturation,with only a 30%reduction at 50%saturation,compared to 60%for CH_(4),giving CO_(2)a clear competitive advantage.(2)The adsorption and desorption behaviors are strongly pressure dependent,as increasing pressure reduces the adsorption layer area and shifts gas distribution from adsorption dominated to free phase.Competitive adsorption analysis reveals that while CO_(2)dominates displacement at low pressures,mixtures that contain N_(2)achieve higher CH_(4)desorption efficiency above 13 MPa by mitigating diffusion resistance.(3)A higher N_(2)fraction improves CH_(4)diffusion coefficients,thereby facilitating gas mobility and ensuring superior recovery performance under high-pressure conditions.This study advances the fundamental knowledge of microscale gas behavior in tight sandstones and supports the feasibility of impure CO_(2)injection as a practical strategy for sustainable gas production.
