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
In ground vehicles, the brake is an essential system to ensure the safety of movement. Multiple braking mechanisms have been introduced for use in vehicles. This study explores the potential of using magneto-rheologic...In ground vehicles, the brake is an essential system to ensure the safety of movement. Multiple braking mechanisms have been introduced for use in vehicles. This study explores the potential of using magneto-rheological fluid (MRF) brakes in automotive applications. MRF brakes offer controllable braking force due to a magnetic field, but their use is limited by simulation challenges. In this study, a 7-tooth MRF brake model is proposed. The brake model is simulated in Altair Flux software to analyze magnetic field distribution, braking torque, and its variation under different currents and disc speeds. The simulation conditions also consider both viscous and electromagnetic torque components. Then, the results are analyzed across different brake regions, including rotor, stator, and fluid gap. These results provide valuable insights for designing, manufacturing, installing, and testing MRF brakes for automotive use.展开更多
Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents...Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents,a systematic understanding of how fluorination patterns impact electrolyte performance is still lacking.We investigate the effects of fluorination patterns on properties of electrolytes using fluorinated 1,2-diethoxyethane(FDEE)as single solvents.By employing quantum calculations,molecular dynamics simulations,and interpretable machine learning,we establish significant correlations between fluorination patterns and electrolyte properties.Higher fluorination levels enhance FDEE stability but decrease conductivity.The symmetry of fluorination sites is critical for stability and viscosity,while exerting minimal influence on ionic conductivity.FDEEs with highly symmetric fluorination sites exhibit favorable viscosity,stability,and overall electrolyte performance.Conductivity primarily depends on lithium-anion dissociation or association.These findings provide design principles for rational fluoroether electrolyte design,emphasizing the trade-offs between stability,viscosity,and conductivity.Our work underscores the significance of considering fluorination patterns and molecular symmetry in the development of fluoroether-based electrolytes for advanced lithium batteries.展开更多
After a long period of water flooding development,the oilfield has entered the middle and high water cut stage.The physical properties of reservoirs are changed by water erosion,which directly impacts reservoir develo...After a long period of water flooding development,the oilfield has entered the middle and high water cut stage.The physical properties of reservoirs are changed by water erosion,which directly impacts reservoir development.Conventional numerical reservoir simulation methodologies typically employ static assumptions for model construction,presuming invariant reservoir geological parameters throughout the development process while neglecting the reservoir’s temporal evolution characteristics.Although such simplifications reduce computational complexity,they introduce substantial descriptive inaccuracies.Therefore,this paper proposes a meshless numerical simulation method for reservoirs that considers time-varying characteristics.This method avoids the meshing in traditional numerical simulation methods.From the fluid flow perspective,the reservoir’s computational domain is discretized into a series of connection units.An influence domain with a certain radius centered on the nodes is selected,and one-dimensional connection units are established between the nodes to achieve the characterization of the flow topology structure of the reservoir.In order to reflect the dynamic evolution of the reservoir’s physical properties during the water injection development process,the time-varying characteristics are incorporated into the formula of the seepage characteristic parameters in the meshless calculation.The change relationship of the permeability under different surface fluxes is considered to update the calculated connection conductivity in real time.By combining with the seepage control equation for solution,a time-varying meshless numerical simulation method is formed.The results show that compared with the numerical simulationmethod of the connection elementmethod(CEM)that only considers static parameters,this method has higher simulation accuracy and can better simulate the real migration and distribution of oil and water in the reservoir.Thismethod improves the accuracy of reservoir numerical simulation and the development effect of oilfields,providing a scientific basis for optimizing the water injection strategy,adjusting the production plan,and extending the effective production cycle of the oilfield.展开更多
Nanotechnology holds immense importance in the biomedical field due to its ability to revolutionize healthcare on a molecular scale.Motivated by the imperative of enhancing patient outcomes,a comprehensive numerical s...Nanotechnology holds immense importance in the biomedical field due to its ability to revolutionize healthcare on a molecular scale.Motivated by the imperative of enhancing patient outcomes,a comprehensive numerical simulation study on the dynamics of blood flow in a stenosed artery,focusing on the effects of copper and alumina nanoparticles,is conducted.The study employs a 2-dimensional Newtonian blood flow model infused with copper and alumina nanoparticles,considering the influence of a magnetic field,thermal radiation,and various flow parameters.The governing differential equations are first non-dimensionalized to facilitate analysis and subsequently solved using the 4th order collocation method,bvp4c module in MATLAB.This approach obtains velocity and temperature profiles,revealing the impact of relevant parameters crucial in the biomedical field.The findings of this study underscore the significance of understanding blood flow dynamics in stenosed arteries and the potential benefits of utilizing copper and alumina nanoparticles in treatment strategies.The incorporation of nanoparticles introduces novel avenues for enhancing therapeutic interventions,particularly in mitigating the effects of stenosis.The elucidation of velocity and temperature profiles provides valuable insights into the behavior of blood flow under different conditions,thereby informing the development of targeted biomedical applications.The arterial curvature flow parameter influences temperature profiles,with increased parameters promoting more efficient heat dissipation.The elevated values of Prandtl number and thermal radiation parameter showcase the diminished temperature profiles,indicating stronger dominance of momentum diffusion over thermal diffusion and radiative heat transfer mechanism.Sensitivity analysis of the pertinent physical parameters reveals that the Prandtl number has the most significant impact on blood flow dynamics.A statistical analysis of the present results and existing literature has also been included in the study.Overall,this research contributes to advancing our understanding of vascular health and lays the groundwork for innovative approaches in stenosis treatment and related biomedical fields.展开更多
High-temperature thermal simulation experiments(500-1000℃)were conducted with samples from the Lower Cambrian Niutitang Formation shale to investigate its mineral evolution and pore development.Integrated analyses,in...High-temperature thermal simulation experiments(500-1000℃)were conducted with samples from the Lower Cambrian Niutitang Formation shale to investigate its mineral evolution and pore development.Integrated analyses,including total organic carbon(TO C)content determination,X-ray diffraction(XRD),Scanning Electron Microscopy(SEM),and pore structure characterization,reveal that clay minerals progressively decompose and transform into quartz during heating,with a new mineral phase mullite produced at a temperature above 800℃.Concurrently,organic matter undergoes thermal evolution and shrinkage,creating distinctive shrinkage-induced fractures that enhance pore development.Clay mineral decomposition produces a more complex internal pore structure and fragmented reservoir matrix,generating pores at various scales.This process increases the number and size of micropores,mesopores,and macropores,creating intricate pore networks favorable for shale reservoir development.The study illuminates the intrinsic relationship between mineral transfo rmation and pore development in highly mature marine shales exposed to elevated temperatures.展开更多
To accurately investigate the evolution characteristics and generation mechanism of retained oil,the study analyzed organic-rich lacustrine shale samples from the Paleogene Kongdian Formation in Cangdong Sag,Bohai Bay...To accurately investigate the evolution characteristics and generation mechanism of retained oil,the study analyzed organic-rich lacustrine shale samples from the Paleogene Kongdian Formation in Cangdong Sag,Bohai Bay Basin.This analysis involves Rock-Eval pyrolysis,pyrolysis simulation experiments,Gas Chromatograph Mass Spectrometer(GC-MS),and reactive molecular dynamics simulations(ReaxFF).The results revealed the retained oil primarily consisted of n-alkanes with carbon numbers ranging from C14 to C36.The generation of retained oil occurred through three stages.A slow growth stage of production rate was observed before reaching the peak of oil production in Stage Ⅰ.Stage Ⅱ involved a rapid increase in oil retention,with C12-C17 and C24-C32 serving as the primary components,increasing continuously during the pyrolysis process.The generation process involved the cleavage of weak bonds,including bridging bonds(hydroxyl,oxy,peroxy,imino,amino,and nitro),ether bonds,and acid amides in the first stage(Ro=0.50%-0.75%).The carbon chains in aromatic ring structures with heteroatomic functional groups breaks in the second stage(R_(o)=0.75%-1.20%).In the third stage(R_(o)=1.20%-2.50%),the ring structures underwent ring-opening reactions to synthesize iso-short-chain olefins and radicals,while further breakdown of aliphatic chains occurred.By coupling pyrolysis simu-lation experiments and molecular simulation technology,the evolution characteristics and bond breaking mechanism of retained oil in three stages were revealed,providing a reference for the for-mation and evolution mechanism of retained oil.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
Direct conversion of syngas to light olefins(STO)on bifunctional catalysts has garnered significant attention,yet a comprehensive understanding of the reaction pathway and reaction kinetics remains elusive.Herein,we t...Direct conversion of syngas to light olefins(STO)on bifunctional catalysts has garnered significant attention,yet a comprehensive understanding of the reaction pathway and reaction kinetics remains elusive.Herein,we theoretically addressed the kinetics of the direct STO reaction on typical ZnAl_(2)O_(4)/zeolite catalysts by establishing a complete reaction network,consisting of methanol synthesis and conversion,water gas shift(WGS)reaction,olefin hydrogenation,and other relevant steps.The WGS reaction occurs very readily on ZnAl_(2)O_(4) surface whereas which is less active towards alkane formation via olefin hydrogenation,and the latter can be attributed to the characteristics of the H_(2) heterolytic activation and the weak polarity of olefins.The driving effect of zeolite component towards CO conversion was demonstrated by microkinetic simulations,which is sensitive to reaction conditions like space velocity and reaction temperature.Under a fixed ratio of active sites between oxide and zeolite components,the concept of the“impossible trinity”of high CO conversion,high olefin selectivity,and high space velocity can thus be manifested.This work thus provides a comprehensive kinetic picture on the direct STO conversion,offering valuable insights for the design of each component of bifunctional catalysts and the optimization of reaction conditions.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
An in-depth understanding of the behaviours of solid propellants under low-velocity impact loads is crucial for enhancing their safety in applications such as aerospace propulsion.This study investigated the dynamic r...An in-depth understanding of the behaviours of solid propellants under low-velocity impact loads is crucial for enhancing their safety in applications such as aerospace propulsion.This study investigated the dynamic responses of single ammonium perchlorate(AP)/octogen(HMX)particles embedded in a hydroxyl-terminated polybutadiene(HTPB)binder under dynamic compression loading via real-time synchrotron-based X-ray phase contrast imaging and a modified split Hopkinson pressure bar(SHPB)system.The compression of the viscoelastic binder and subsequent dynamic fracturing of the AP/HMX particles were captured.During compression,transverse cracks developed within the AP particles,and their propagation led to particle fracturing,resulting in ductile fracturing.Unlike AP,HMX generated numerous short cracks within the internal and edge regions simultaneously,leading to fragmentation and brittle fracturing.Moreover,particle damage reduced the modulus of the sample,shifting its dynamic stress response from nonlinear elasticity to strain softening and further strain hardening as the binder exhibited plastic deformation.A compression simulation incorporating a real particle microscopic structure was established to study the mechanical response of the interface and particles.The simulation results agreed with the experimental observations.These results indicate that the shear stress at the HTPB-AP interface is greater than that at the HTPB-HMX interface,which is a factor influencing the differences in the mesoscale damage mechanisms of the particles.展开更多
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.
文摘In ground vehicles, the brake is an essential system to ensure the safety of movement. Multiple braking mechanisms have been introduced for use in vehicles. This study explores the potential of using magneto-rheological fluid (MRF) brakes in automotive applications. MRF brakes offer controllable braking force due to a magnetic field, but their use is limited by simulation challenges. In this study, a 7-tooth MRF brake model is proposed. The brake model is simulated in Altair Flux software to analyze magnetic field distribution, braking torque, and its variation under different currents and disc speeds. The simulation conditions also consider both viscous and electromagnetic torque components. Then, the results are analyzed across different brake regions, including rotor, stator, and fluid gap. These results provide valuable insights for designing, manufacturing, installing, and testing MRF brakes for automotive use.
基金supported by the Major Research Plan of the National Natural Science Foundation of China(92372104)Guangdong Basic and Applied Basic Research Foundation(2022A1515110016)+3 种基金the Recruitment Program of Guangdong(2016ZT06C322)R&D Program of Guangzhou(2023A04J1364)Fundamental Research Funds for the Central Universities(2024ZYGXZR043)TCL Science and Technology Innovation Fund。
文摘Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents,a systematic understanding of how fluorination patterns impact electrolyte performance is still lacking.We investigate the effects of fluorination patterns on properties of electrolytes using fluorinated 1,2-diethoxyethane(FDEE)as single solvents.By employing quantum calculations,molecular dynamics simulations,and interpretable machine learning,we establish significant correlations between fluorination patterns and electrolyte properties.Higher fluorination levels enhance FDEE stability but decrease conductivity.The symmetry of fluorination sites is critical for stability and viscosity,while exerting minimal influence on ionic conductivity.FDEEs with highly symmetric fluorination sites exhibit favorable viscosity,stability,and overall electrolyte performance.Conductivity primarily depends on lithium-anion dissociation or association.These findings provide design principles for rational fluoroether electrolyte design,emphasizing the trade-offs between stability,viscosity,and conductivity.Our work underscores the significance of considering fluorination patterns and molecular symmetry in the development of fluoroether-based electrolytes for advanced lithium batteries.
基金funded by the 14th Five-Year Plan Major Science and Technology Project of CNOOC project number KJGG2021-0506.
文摘After a long period of water flooding development,the oilfield has entered the middle and high water cut stage.The physical properties of reservoirs are changed by water erosion,which directly impacts reservoir development.Conventional numerical reservoir simulation methodologies typically employ static assumptions for model construction,presuming invariant reservoir geological parameters throughout the development process while neglecting the reservoir’s temporal evolution characteristics.Although such simplifications reduce computational complexity,they introduce substantial descriptive inaccuracies.Therefore,this paper proposes a meshless numerical simulation method for reservoirs that considers time-varying characteristics.This method avoids the meshing in traditional numerical simulation methods.From the fluid flow perspective,the reservoir’s computational domain is discretized into a series of connection units.An influence domain with a certain radius centered on the nodes is selected,and one-dimensional connection units are established between the nodes to achieve the characterization of the flow topology structure of the reservoir.In order to reflect the dynamic evolution of the reservoir’s physical properties during the water injection development process,the time-varying characteristics are incorporated into the formula of the seepage characteristic parameters in the meshless calculation.The change relationship of the permeability under different surface fluxes is considered to update the calculated connection conductivity in real time.By combining with the seepage control equation for solution,a time-varying meshless numerical simulation method is formed.The results show that compared with the numerical simulationmethod of the connection elementmethod(CEM)that only considers static parameters,this method has higher simulation accuracy and can better simulate the real migration and distribution of oil and water in the reservoir.Thismethod improves the accuracy of reservoir numerical simulation and the development effect of oilfields,providing a scientific basis for optimizing the water injection strategy,adjusting the production plan,and extending the effective production cycle of the oilfield.
基金funded by Universiti Teknikal Malaysia Melaka and Ministry of Higher Education(MoHE)Malaysia,grant number FRGS/1/2024/FTKM/F00586.
文摘Nanotechnology holds immense importance in the biomedical field due to its ability to revolutionize healthcare on a molecular scale.Motivated by the imperative of enhancing patient outcomes,a comprehensive numerical simulation study on the dynamics of blood flow in a stenosed artery,focusing on the effects of copper and alumina nanoparticles,is conducted.The study employs a 2-dimensional Newtonian blood flow model infused with copper and alumina nanoparticles,considering the influence of a magnetic field,thermal radiation,and various flow parameters.The governing differential equations are first non-dimensionalized to facilitate analysis and subsequently solved using the 4th order collocation method,bvp4c module in MATLAB.This approach obtains velocity and temperature profiles,revealing the impact of relevant parameters crucial in the biomedical field.The findings of this study underscore the significance of understanding blood flow dynamics in stenosed arteries and the potential benefits of utilizing copper and alumina nanoparticles in treatment strategies.The incorporation of nanoparticles introduces novel avenues for enhancing therapeutic interventions,particularly in mitigating the effects of stenosis.The elucidation of velocity and temperature profiles provides valuable insights into the behavior of blood flow under different conditions,thereby informing the development of targeted biomedical applications.The arterial curvature flow parameter influences temperature profiles,with increased parameters promoting more efficient heat dissipation.The elevated values of Prandtl number and thermal radiation parameter showcase the diminished temperature profiles,indicating stronger dominance of momentum diffusion over thermal diffusion and radiative heat transfer mechanism.Sensitivity analysis of the pertinent physical parameters reveals that the Prandtl number has the most significant impact on blood flow dynamics.A statistical analysis of the present results and existing literature has also been included in the study.Overall,this research contributes to advancing our understanding of vascular health and lays the groundwork for innovative approaches in stenosis treatment and related biomedical fields.
基金supported by the National Natural Science Foundation of China(No.52474056)the Forward-Looking Project of the State Key Laboratory,China(No.PRE/indep-2406)。
文摘High-temperature thermal simulation experiments(500-1000℃)were conducted with samples from the Lower Cambrian Niutitang Formation shale to investigate its mineral evolution and pore development.Integrated analyses,including total organic carbon(TO C)content determination,X-ray diffraction(XRD),Scanning Electron Microscopy(SEM),and pore structure characterization,reveal that clay minerals progressively decompose and transform into quartz during heating,with a new mineral phase mullite produced at a temperature above 800℃.Concurrently,organic matter undergoes thermal evolution and shrinkage,creating distinctive shrinkage-induced fractures that enhance pore development.Clay mineral decomposition produces a more complex internal pore structure and fragmented reservoir matrix,generating pores at various scales.This process increases the number and size of micropores,mesopores,and macropores,creating intricate pore networks favorable for shale reservoir development.The study illuminates the intrinsic relationship between mineral transfo rmation and pore development in highly mature marine shales exposed to elevated temperatures.
基金financially supported by the National Natural Science Foundation of China (Grant No. 42072150)
文摘To accurately investigate the evolution characteristics and generation mechanism of retained oil,the study analyzed organic-rich lacustrine shale samples from the Paleogene Kongdian Formation in Cangdong Sag,Bohai Bay Basin.This analysis involves Rock-Eval pyrolysis,pyrolysis simulation experiments,Gas Chromatograph Mass Spectrometer(GC-MS),and reactive molecular dynamics simulations(ReaxFF).The results revealed the retained oil primarily consisted of n-alkanes with carbon numbers ranging from C14 to C36.The generation of retained oil occurred through three stages.A slow growth stage of production rate was observed before reaching the peak of oil production in Stage Ⅰ.Stage Ⅱ involved a rapid increase in oil retention,with C12-C17 and C24-C32 serving as the primary components,increasing continuously during the pyrolysis process.The generation process involved the cleavage of weak bonds,including bridging bonds(hydroxyl,oxy,peroxy,imino,amino,and nitro),ether bonds,and acid amides in the first stage(Ro=0.50%-0.75%).The carbon chains in aromatic ring structures with heteroatomic functional groups breaks in the second stage(R_(o)=0.75%-1.20%).In the third stage(R_(o)=1.20%-2.50%),the ring structures underwent ring-opening reactions to synthesize iso-short-chain olefins and radicals,while further breakdown of aliphatic chains occurred.By coupling pyrolysis simu-lation experiments and molecular simulation technology,the evolution characteristics and bond breaking mechanism of retained oil in three stages were revealed,providing a reference for the for-mation and evolution mechanism of retained oil.
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.
文摘Direct conversion of syngas to light olefins(STO)on bifunctional catalysts has garnered significant attention,yet a comprehensive understanding of the reaction pathway and reaction kinetics remains elusive.Herein,we theoretically addressed the kinetics of the direct STO reaction on typical ZnAl_(2)O_(4)/zeolite catalysts by establishing a complete reaction network,consisting of methanol synthesis and conversion,water gas shift(WGS)reaction,olefin hydrogenation,and other relevant steps.The WGS reaction occurs very readily on ZnAl_(2)O_(4) surface whereas which is less active towards alkane formation via olefin hydrogenation,and the latter can be attributed to the characteristics of the H_(2) heterolytic activation and the weak polarity of olefins.The driving effect of zeolite component towards CO conversion was demonstrated by microkinetic simulations,which is sensitive to reaction conditions like space velocity and reaction temperature.Under a fixed ratio of active sites between oxide and zeolite components,the concept of the“impossible trinity”of high CO conversion,high olefin selectivity,and high space velocity can thus be manifested.This work thus provides a comprehensive kinetic picture on the direct STO conversion,offering valuable insights for the design of each component of bifunctional catalysts and the optimization of reaction conditions.
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supported by the National Natural Science Foundation of China(U2341288 and 12302492)。
文摘An in-depth understanding of the behaviours of solid propellants under low-velocity impact loads is crucial for enhancing their safety in applications such as aerospace propulsion.This study investigated the dynamic responses of single ammonium perchlorate(AP)/octogen(HMX)particles embedded in a hydroxyl-terminated polybutadiene(HTPB)binder under dynamic compression loading via real-time synchrotron-based X-ray phase contrast imaging and a modified split Hopkinson pressure bar(SHPB)system.The compression of the viscoelastic binder and subsequent dynamic fracturing of the AP/HMX particles were captured.During compression,transverse cracks developed within the AP particles,and their propagation led to particle fracturing,resulting in ductile fracturing.Unlike AP,HMX generated numerous short cracks within the internal and edge regions simultaneously,leading to fragmentation and brittle fracturing.Moreover,particle damage reduced the modulus of the sample,shifting its dynamic stress response from nonlinear elasticity to strain softening and further strain hardening as the binder exhibited plastic deformation.A compression simulation incorporating a real particle microscopic structure was established to study the mechanical response of the interface and particles.The simulation results agreed with the experimental observations.These results indicate that the shear stress at the HTPB-AP interface is greater than that at the HTPB-HMX interface,which is a factor influencing the differences in the mesoscale damage mechanisms of the particles.
