Accurately predicting heat flux in coarse-grained CFD-DEM simulations is a significant challenge.Specifically,the rates of fluid-particle heat exchange,the effective thermal conductivity of a bed of particles,as well ...Accurately predicting heat flux in coarse-grained CFD-DEM simulations is a significant challenge.Specifically,the rates of fluid-particle heat exchange,the effective thermal conductivity of a bed of particles,as well as radiative heat transfer rates are difficult to predict.By using a novel algorithm,we significantly improve the accuracy and stability of such simulations by using a heat exchange limiter.This limiter enables realistic predictions even at time steps that are three orders of magnitude larger than a typical fluid heat relaxation time.Additionally,view-factor-based corrections for radiative heat exchange computations are developed.These corrections ensure an effective thermal bed conductivity with less than 3%error for a coarse-graining ratio of 10.The applicability of the P1 radiation model in coarse-grained settings is also examined,leading to recommendations for the CFD grid resolution to ensure accurate predictions.Our methods significantly enhance stability,accuracy,and computational efficiency,making coarse-grained CFD-DEM simulations more viable for industrial applications.These advancements enable more reliable modeling of high-temperature processes,accelerate optimization studies,and enable virtual equipment design of such processes.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
Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely orien...Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.展开更多
The coupled CFD-DEM simulations are widely recognized as a powerful approach for analyzing various particle-fluid systems.In lead-bismuth nuclear reactors,the liquid lead-bismuth eutectic(LBE)alloy is employed as the ...The coupled CFD-DEM simulations are widely recognized as a powerful approach for analyzing various particle-fluid systems.In lead-bismuth nuclear reactors,the liquid lead-bismuth eutectic(LBE)alloy is employed as the coolant,and the solid-phase oxygen control is a key technique for corrosion mitigation.In this work,diffusive smoothing CFD-DEM simulations are performed to investigate the particle-scale mass transfer behaviors of LBE solid-phase oxygen control loops.The dissolution of the lead oxide particle within the mass exchanger serves as the source term of the mass transfer processes.In the current model,the fluid flow,particle motion,particle-fluid interaction forces,and the mass transfer of oxygen concentration in LBE are incorporated in the governing equations.When the CFD cell size is smaller than the particle diameter,the diffusive smoothing method is proposed to calculate the void fraction field.Compared with the experimental results,the numerical simulations give a satisfactory prediction of the flow dynamics and particle-scale mass transfer.In the small-sized experiment,the total dissolution rate is about 0.0031 g/h at 380 C,and it is notably lower than the oxygen consumption in a full-scale megawatt-level lead-bismuth reactor.A large-scale mass exchanger is designed,and the numerical simulations indicate that the oxygen control system achieves a dissolution rate ranging from 5.28 to 23.74 g/h at temperatures of 380-420℃.It is sufficient to meet the expected oxygen consumption of 4.5 g/h in the nuclear reactor.The diffusive smoothing CFD-DEM approach provides a robust tool for the design and optimization of oxygen control loops of advanced lead-bismuth fast nuclear reactors.展开更多
The speed of sound waves in a fluidized bed is investigated using CFD-DEM numerical simulations, Appro- priate initial and boundary conditions are applied to reproduce bed phenomena. The effect of varying the height o...The speed of sound waves in a fluidized bed is investigated using CFD-DEM numerical simulations, Appro- priate initial and boundary conditions are applied to reproduce bed phenomena. The effect of varying the height of the bed is also studied. The results of the simulations matched those from the literature. The pressure and particle velocity profiles obtained feature oscillatory behavior to which functions （based on a damped standing wave） were fitted, enabling an explicit dependence on time and space variables to be established. These fitted functions were substituted into the linearized governing equations for the two-phase flow. These solutions enabled a new relationship to be derived for the speed of sound and damping in the system. The conclusion drawn is tbat the damping in the system is governed by the effective bulk viscosity of the solid phase, which arises from the particle viscosity.展开更多
Cycle Time Distribution(CTD)plays a critical role for determining uniformity of particle coating in spray fluidized beds.However,the CTD is influenced by both geometrical structure and operating conditions of fluidize...Cycle Time Distribution(CTD)plays a critical role for determining uniformity of particle coating in spray fluidized beds.However,the CTD is influenced by both geometrical structure and operating conditions of fluidized bed.In this study,a spray fluidized bed of coating process is simulated by a comprehensive Computational Fluid Dynamics-Discrete Element Model(CFD-DEM).To achieve different behaviors of CTD,some modifications are designed on a pseudo-2D internally circulating fluidized bed,which traditionally composes of a high-velocity upward bed and low-velocity downward bed.These modifi-cations include making the air distributor slope and/or laying a baffle in the downward bed.First,the CTD and evolution of particle size distribution under different bed structures are compared.The CTD directly influences the coating uniformity.By making the particles flowing along a parallel direction in the downward bed through the geometrical modifications,the CTD becomes narrower and the coating uniformity is significantly improved.Second,under the optimized bed structure,the influence of oper-ating conditions on the coating uniformity is studied.Properly increasing the fluidization gas velocity and the fluidization gas temperature and reducing the liquid spray rate can improve the coating uniformity.展开更多
Particle polydispersity is ubiquitous in industrial fluidized beds,which possesses a significant impact on hydrodynamics of gas-solid flow.Computational fluid dynamics-discrete element method(CFD-DEM)is promising to a...Particle polydispersity is ubiquitous in industrial fluidized beds,which possesses a significant impact on hydrodynamics of gas-solid flow.Computational fluid dynamics-discrete element method(CFD-DEM)is promising to adequately simulate gas-solid flows with continuous particle size distribution(PSD)while it still suffers from high computational cost.Corresponding coarsening models are thereby desired.This work extends the coarse-grid model to polydisperse systems.Well-resolved simulations with different PSDs are processed through a filtering procedure to modify the gas-particle drag force in coarse-grid simulations.We reveal that the drag correction of individual particle exhibits a dependence on filtered solid volume fraction and filtered slip velocity for both monodisperse and polydisperse systems.Subsequently,the effect of particle size and surrounding PSD is quantified by the ratio of particle size to Sauter mean diameter.Drag correction models for systems with monodisperse and continuous PSD are developed.A priori analysis demonstrates that the developed models exhibit reliable prediction accuracy.展开更多
Soil erosion is a critical process that is being studied in soil science, hydraulic engineering, and geotech- nical engineering. Among many societal and environmental impacts, soil erosion is a major cause for the fai...Soil erosion is a critical process that is being studied in soil science, hydraulic engineering, and geotech- nical engineering. Among many societal and environmental impacts, soil erosion is a major cause for the failures of bridges. The erodibility of soil is determined by its physical and geochemical properties and is also affected by surrounding biological activities. In most of the current models for soil erosion, erodibility of non-cohesive soil is characterized by its median grain size （Dso）, density, and porosity. The contribution to erodibility of the irregular shape of soil grains, which plays an important role in the mechanical and hydraulic properties of coarse-grained soils, is generally ignored. In this paper, a coupled computational fluid dynamics and discrete element method model is developed to analyze the influence of the shape of sand grain on soil erodibility. A numerical model for the drag force on spherical and non-spherical particles is verified by using the results from physical free settling experiments. Erosion of sand grains of different shapes is simulated in a virtual erosion function apparatus, a laboratory device used to mea- sure soil erodibility. The simulation results indicate that the grain shape has major effects on erodibility. Spherical particles do not show a critical velocity because of their low rolling resistance, but a critical velocity does exist for angular particles owing to grain interlocking. The erosion rate is proportional to the flow velocity for both spherical and non-spherical particles. The simulation result for angular particle erosion is fairly consistent with the experimental observations, implying that grain shape is an important factor affecting the erodibility of non-cohesive soils.展开更多
Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a s...Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a suitable approach to predict the rockburst tendency at the preliminary stage becomes very important.In this study,an integrated methodology combining 3D initial stress inversion and rockburst tendency prediction was developed and subsequently applied to a case study of the Sangzhuling Tunnel on the Sichuan–Tibet Railway.The numerical modelling involved inverting the initial stress field using a multiple linear regression method.The tunnel excavation was simulated separately by FDM and DEM,based on a stress boundary condition from the inverted stress field.The comparative analysis demonstrates that the rockburst ratio calculated using DEM(76.70%)exhibits a slight increase compared to FDM(75.38%),and the rockburst location is consistent with the actual situation.This suggests that DEM is more suitable for simulating the stress redistribution during excavation in a jointed rock mass.The numerical simulation combined with the deviatoric stress approach effectively predicts rockburst tendency,meeting the engineering requirements.Despite its limitations,numerical simulation remains a reliable method for predicting rock bursts.展开更多
The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the ...The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the factors controlling their development remain subjects of debate.This paper,based on seismic profile analysis,employs physical simulation experiments to establish a'wedge'type subduction model.The study explores the influence of the initial wedge angle,horizontal sand layer thickness,and the presence or absence of a decollement layer on the structural styles of the thrust wedge.Experimental results indicate that as the initial wedge angle decreases from 11°to 8°,the lateral growth of the thrust wedge increases,whereas vertical growth diminishes.When the horizontal sand layer thickness is reduced from 4.5 cm to 3.0 cm,the spacing between the frontal thrusts decreases and the number of thrust faults increases.Both lateral and vertical growth are relatively reduced,resulting in a smaller thrust wedge.When a decollement layer is present,the structural style exhibits layered deformation.The decollement layer constrains the development of back thrusts and promotes the localized formation of frontal thrusts.In conclusion,the imbricate thrust faults at the frontal edge of the Makran accretionary wedge are primarily controlled by the characteristics of the wedge itself and the presence of the decollement layer.展开更多
Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mec...Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.展开更多
The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical b...The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical behavior of a polystyrene-polybutadiene-polystyrene(SBS)matrix with CNTs of different aspect ratios using hybrid particle-field molecular dynamics simulations.Structural factor analysis of the nanocomposites indicated that CNTs with higher aspect ratios promoted the transition of the SBS matrix from a bicontinuous to a lamellar phase.The resistor network algorithm method showed that the electrical conductivity of SBS and CNTs nanocomposites was influenced by the interplay between the CNTs aspect ratios,concentrations,and domain sizes of the triblock copolymer SBS.Our research sheds light on the relationship between CNTs dispersion and the electrical behavior of SBS/CNTs nanocomposites,guiding the engineering of materials to achieve desired electrical properties through the modulation of CNTs aspect ratios and tailored sizing of triblock copolymer domains.展开更多
To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stabil...To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.展开更多
Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)mole...Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.展开更多
基金Rouven Weiler and Dominik Weis for their valuable insights,discussions,and feedback,which contributed to this work.We also gratefully acknowledge the financial support provided by BASF SE.
文摘Accurately predicting heat flux in coarse-grained CFD-DEM simulations is a significant challenge.Specifically,the rates of fluid-particle heat exchange,the effective thermal conductivity of a bed of particles,as well as radiative heat transfer rates are difficult to predict.By using a novel algorithm,we significantly improve the accuracy and stability of such simulations by using a heat exchange limiter.This limiter enables realistic predictions even at time steps that are three orders of magnitude larger than a typical fluid heat relaxation time.Additionally,view-factor-based corrections for radiative heat exchange computations are developed.These corrections ensure an effective thermal bed conductivity with less than 3%error for a coarse-graining ratio of 10.The applicability of the P1 radiation model in coarse-grained settings is also examined,leading to recommendations for the CFD grid resolution to ensure accurate predictions.Our methods significantly enhance stability,accuracy,and computational efficiency,making coarse-grained CFD-DEM simulations more viable for industrial applications.These advancements enable more reliable modeling of high-temperature processes,accelerate optimization studies,and enable virtual equipment design of such processes.
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.
基金supported by the National Natural Science Foundation of China (Grant No.11574244 for G.Y.G.)the XJTU Research Fund for AI Science (Grant No.2025YXYC011 for G.Y.G.)the Hong Kong Global STEM Professorship Scheme (for X.C.Z.)。
文摘Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.
基金supported by the National Key R&D Program of China(grant No.2022YFB1902503)the National Natural Science Foundation of China(grant Nos.12027813,12105101)+1 种基金the Fund of Science and Technology on Reactor System Design Technology Laboratory(grant No.KFKT-05-FW-HT-20220010)the Fundamental Research Funds for the Central Universities.
文摘The coupled CFD-DEM simulations are widely recognized as a powerful approach for analyzing various particle-fluid systems.In lead-bismuth nuclear reactors,the liquid lead-bismuth eutectic(LBE)alloy is employed as the coolant,and the solid-phase oxygen control is a key technique for corrosion mitigation.In this work,diffusive smoothing CFD-DEM simulations are performed to investigate the particle-scale mass transfer behaviors of LBE solid-phase oxygen control loops.The dissolution of the lead oxide particle within the mass exchanger serves as the source term of the mass transfer processes.In the current model,the fluid flow,particle motion,particle-fluid interaction forces,and the mass transfer of oxygen concentration in LBE are incorporated in the governing equations.When the CFD cell size is smaller than the particle diameter,the diffusive smoothing method is proposed to calculate the void fraction field.Compared with the experimental results,the numerical simulations give a satisfactory prediction of the flow dynamics and particle-scale mass transfer.In the small-sized experiment,the total dissolution rate is about 0.0031 g/h at 380 C,and it is notably lower than the oxygen consumption in a full-scale megawatt-level lead-bismuth reactor.A large-scale mass exchanger is designed,and the numerical simulations indicate that the oxygen control system achieves a dissolution rate ranging from 5.28 to 23.74 g/h at temperatures of 380-420℃.It is sufficient to meet the expected oxygen consumption of 4.5 g/h in the nuclear reactor.The diffusive smoothing CFD-DEM approach provides a robust tool for the design and optimization of oxygen control loops of advanced lead-bismuth fast nuclear reactors.
文摘The speed of sound waves in a fluidized bed is investigated using CFD-DEM numerical simulations, Appro- priate initial and boundary conditions are applied to reproduce bed phenomena. The effect of varying the height of the bed is also studied. The results of the simulations matched those from the literature. The pressure and particle velocity profiles obtained feature oscillatory behavior to which functions （based on a damped standing wave） were fitted, enabling an explicit dependence on time and space variables to be established. These fitted functions were substituted into the linearized governing equations for the two-phase flow. These solutions enabled a new relationship to be derived for the speed of sound and damping in the system. The conclusion drawn is tbat the damping in the system is governed by the effective bulk viscosity of the solid phase, which arises from the particle viscosity.
基金supports by National Nature Science Foundation of China(grant No.51976037).
文摘Cycle Time Distribution(CTD)plays a critical role for determining uniformity of particle coating in spray fluidized beds.However,the CTD is influenced by both geometrical structure and operating conditions of fluidized bed.In this study,a spray fluidized bed of coating process is simulated by a comprehensive Computational Fluid Dynamics-Discrete Element Model(CFD-DEM).To achieve different behaviors of CTD,some modifications are designed on a pseudo-2D internally circulating fluidized bed,which traditionally composes of a high-velocity upward bed and low-velocity downward bed.These modifi-cations include making the air distributor slope and/or laying a baffle in the downward bed.First,the CTD and evolution of particle size distribution under different bed structures are compared.The CTD directly influences the coating uniformity.By making the particles flowing along a parallel direction in the downward bed through the geometrical modifications,the CTD becomes narrower and the coating uniformity is significantly improved.Second,under the optimized bed structure,the influence of oper-ating conditions on the coating uniformity is studied.Properly increasing the fluidization gas velocity and the fluidization gas temperature and reducing the liquid spray rate can improve the coating uniformity.
基金supported by the National Natural Science Foundation of China (grant Nos.91834303 and 21625603).
文摘Particle polydispersity is ubiquitous in industrial fluidized beds,which possesses a significant impact on hydrodynamics of gas-solid flow.Computational fluid dynamics-discrete element method(CFD-DEM)is promising to adequately simulate gas-solid flows with continuous particle size distribution(PSD)while it still suffers from high computational cost.Corresponding coarsening models are thereby desired.This work extends the coarse-grid model to polydisperse systems.Well-resolved simulations with different PSDs are processed through a filtering procedure to modify the gas-particle drag force in coarse-grid simulations.We reveal that the drag correction of individual particle exhibits a dependence on filtered solid volume fraction and filtered slip velocity for both monodisperse and polydisperse systems.Subsequently,the effect of particle size and surrounding PSD is quantified by the ratio of particle size to Sauter mean diameter.Drag correction models for systems with monodisperse and continuous PSD are developed.A priori analysis demonstrates that the developed models exhibit reliable prediction accuracy.
文摘Soil erosion is a critical process that is being studied in soil science, hydraulic engineering, and geotech- nical engineering. Among many societal and environmental impacts, soil erosion is a major cause for the failures of bridges. The erodibility of soil is determined by its physical and geochemical properties and is also affected by surrounding biological activities. In most of the current models for soil erosion, erodibility of non-cohesive soil is characterized by its median grain size （Dso）, density, and porosity. The contribution to erodibility of the irregular shape of soil grains, which plays an important role in the mechanical and hydraulic properties of coarse-grained soils, is generally ignored. In this paper, a coupled computational fluid dynamics and discrete element method model is developed to analyze the influence of the shape of sand grain on soil erodibility. A numerical model for the drag force on spherical and non-spherical particles is verified by using the results from physical free settling experiments. Erosion of sand grains of different shapes is simulated in a virtual erosion function apparatus, a laboratory device used to mea- sure soil erodibility. The simulation results indicate that the grain shape has major effects on erodibility. Spherical particles do not show a critical velocity because of their low rolling resistance, but a critical velocity does exist for angular particles owing to grain interlocking. The erosion rate is proportional to the flow velocity for both spherical and non-spherical particles. The simulation result for angular particle erosion is fairly consistent with the experimental observations, implying that grain shape is an important factor affecting the erodibility of non-cohesive soils.
基金financially supported by the State Key Laboratory of Geohazard Prevention and Geoenvironment Protection(Chengdu University of Technology)(Grant No.SKLGP2020Z007)。
文摘Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a suitable approach to predict the rockburst tendency at the preliminary stage becomes very important.In this study,an integrated methodology combining 3D initial stress inversion and rockburst tendency prediction was developed and subsequently applied to a case study of the Sangzhuling Tunnel on the Sichuan–Tibet Railway.The numerical modelling involved inverting the initial stress field using a multiple linear regression method.The tunnel excavation was simulated separately by FDM and DEM,based on a stress boundary condition from the inverted stress field.The comparative analysis demonstrates that the rockburst ratio calculated using DEM(76.70%)exhibits a slight increase compared to FDM(75.38%),and the rockburst location is consistent with the actual situation.This suggests that DEM is more suitable for simulating the stress redistribution during excavation in a jointed rock mass.The numerical simulation combined with the deviatoric stress approach effectively predicts rockburst tendency,meeting the engineering requirements.Despite its limitations,numerical simulation remains a reliable method for predicting rock bursts.
基金the National Natural Science Foundation of China(No.42076069)。
文摘The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the factors controlling their development remain subjects of debate.This paper,based on seismic profile analysis,employs physical simulation experiments to establish a'wedge'type subduction model.The study explores the influence of the initial wedge angle,horizontal sand layer thickness,and the presence or absence of a decollement layer on the structural styles of the thrust wedge.Experimental results indicate that as the initial wedge angle decreases from 11°to 8°,the lateral growth of the thrust wedge increases,whereas vertical growth diminishes.When the horizontal sand layer thickness is reduced from 4.5 cm to 3.0 cm,the spacing between the frontal thrusts decreases and the number of thrust faults increases.Both lateral and vertical growth are relatively reduced,resulting in a smaller thrust wedge.When a decollement layer is present,the structural style exhibits layered deformation.The decollement layer constrains the development of back thrusts and promotes the localized formation of frontal thrusts.In conclusion,the imbricate thrust faults at the frontal edge of the Makran accretionary wedge are primarily controlled by the characteristics of the wedge itself and the presence of the decollement layer.
基金supported by the Natural Science Foundation of Hebei Province(E2024209052)the Youth Scholars Promotion Plan of North China University of Science and Technology(QNTJ202307).
文摘Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.
基金financially supported by the National Natural Science Foundation of China(Nos.52273019,62173065,22133002,22273031,and 12274056)Fundamental Research Funds for the Central Universities(No.04442024074)+2 种基金NationalKey R&D Program of China(No.2022YFB3707300)Beijing Natural Science Foundation(No.4242040)Scientific Research Funds Project of Liaoning Provincial Department of Education(No.LJKZ0034)。
文摘The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical behavior of a polystyrene-polybutadiene-polystyrene(SBS)matrix with CNTs of different aspect ratios using hybrid particle-field molecular dynamics simulations.Structural factor analysis of the nanocomposites indicated that CNTs with higher aspect ratios promoted the transition of the SBS matrix from a bicontinuous to a lamellar phase.The resistor network algorithm method showed that the electrical conductivity of SBS and CNTs nanocomposites was influenced by the interplay between the CNTs aspect ratios,concentrations,and domain sizes of the triblock copolymer SBS.Our research sheds light on the relationship between CNTs dispersion and the electrical behavior of SBS/CNTs nanocomposites,guiding the engineering of materials to achieve desired electrical properties through the modulation of CNTs aspect ratios and tailored sizing of triblock copolymer domains.
文摘To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.
基金supported by the National Natural Science Foundation of China(22438005,22108117).
文摘Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.
