Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer ...Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer composite plate by explosive welding.The microscopic properties of each bonding interface were elucidated through field emission scanning electron microscope and electron backscattered diffraction(EBSD).A methodology combining finite element method-smoothed particle hydrodynamics(FEM-SPH)and molecular dynamics(MD)was proposed for the analysis of the forming and evolution characteristics of explosive welding interfaces at multi-scale.The results demonstrate that the bonding interface morphologies of TC4/Al 6063 and Al 6063/Al 7075 exhibit a flat and wavy configuration,without discernible defects or cracks.The phenomenon of grain refinement is observed in the vicinity of the two bonding interfaces.Furthermore,the degree of plastic deformation of TC4 and Al 7075 is more pronounced than that of Al 6063 in the intermediate layer.The interface morphology characteristics obtained by FEM-SPH simulation exhibit a high degree of similarity to the experimental results.MD simulations reveal that the diffusion of interfacial elements predominantly occurs during the unloading phase,and the simulated thickness of interfacial diffusion aligns well with experimental outcomes.The introduction of intermediate layer in the explosive welding process can effectively produce high-quality titanium/aluminum alloy composite plates.Furthermore,this approach offers a multi-scale simulation strategy for the study of explosive welding bonding interfaces.展开更多
A model of coupling macro finite volume method(FVM) and cellular automata(CA) is proposed in this paper to explore the columnar-to-equiaxed transition(CET) during selective laser melting(SLM) of rare earth magnesium a...A model of coupling macro finite volume method(FVM) and cellular automata(CA) is proposed in this paper to explore the columnar-to-equiaxed transition(CET) during selective laser melting(SLM) of rare earth magnesium alloy.Taking into account the impact of recoil pressure and Marangoni convection on the molten pool temperature field,the grain structure is simulated.As suggested by the simulation results,with the undissolved Zr serving as heterogeneous nucleation sites,the liquid undercooled layer under the combined action of forced cooling,the temperature gradient and the liquid solute concentration gradient leads to CET.While considering the dissolution of Zr in magnesium matrix,the results demonstrate that the dissolution of element Zr is effective in significantly inhibiting the growth of columnar crystals and ensuring the sufficient constitutional supercooling(CS) required for nucleation.In addition,to raise the preheating temperature contributes to enhancing the outcome of nucleation and incresing the grain size.Invoking the interdependence model(IM),with the cooling rate gradually increasing in the SLM process of magnesium alloy,the nucleation-free zone(NFZ) reduces by decreasing the solute diffusion layer in the front of the solid/liquid(SL) interface and the temperature gradient.The reduction in temperature gradient can promote undercooling for nucleation and facilitate the development of equiaxed crystals.The simulation results are qualitatively verified as highly consistent through experimentation.展开更多
The Secondary Air System(SAS)plays an important role in the safe operation and performance of aeroengines.The traditional 1D-3D coupling method loses information when used for secondary air systems,which affects the c...The Secondary Air System(SAS)plays an important role in the safe operation and performance of aeroengines.The traditional 1D-3D coupling method loses information when used for secondary air systems,which affects the calculation accuracy.In this paper,a Cross-dimensional Data Transmission method(CDT)from 3D to 1D is proposed by introducing flow field uniformity into the data transmission.First,a uniformity index was established to quantify the flow field parameter distribution characteristics,and a uniformity index prediction model based on the locally weighted regression method(Lowess)was established to quickly obtain the flow field information.Then,an information selection criterion in 3D to 1D data transmission was established based on the Spearman rank correlation coefficient between the uniformity index and the accuracy of coupling calculation,and the calculation method was automatically determined according to the established criterion.Finally,a modified function was obtained by fitting the ratio of the 3D mass-average parameters to the analytical solution,which are then used to modify the selected parameters at the 1D-3D interface.Taking a typical disk cavity air system as an example,the results show that the calculation accuracy of the CDT method is greatly improved by a relative 53.88%compared with the traditional 1D-3D coupling method.Furthermore,the CDT method achieves a speedup of 2 to 3 orders of magnitude compared to the 3D calculation.展开更多
Concentration distribution of the deterrent in single-base propellant during the process of firing plays an important role in the ballistic properties of gun propellant in weapons. However, the diffusion coefficient c...Concentration distribution of the deterrent in single-base propellant during the process of firing plays an important role in the ballistic properties of gun propellant in weapons. However, the diffusion coefficient calculated by molecular dynamics(MD) simulation is 6 orders of magnitude larger than the experimental values. Meanwhile, few simple and comprehensive theoretical models can explain the phenomenon and accurately predict the concentration distribution of the propellant. Herein, an onion model combining with MD simulation and finite element method of diffusion in propellants is introduced to bridge the gap between the experiments and simulations, and correctly predict the concentration distribution of deterrent. Furthermore, a new time scale is found to characterize the diffusion process. Finally, the time-and position-depended concentration distributions of dibutyl phthalate in nitrocellulose are measured by Raman spectroscopy to verify the correctness of the onion model. This work not only provides guidance for the design of the deterrent, but could be also extended to the diffusion of small molecules in polymer with different crystallinity.展开更多
In this study,a novel multi-physics multi-scale model with the dilute multicomponent phase-field method in three-dimensional(3D)space was developed to investigate the complex microstructure evolu-tion in the molten po...In this study,a novel multi-physics multi-scale model with the dilute multicomponent phase-field method in three-dimensional(3D)space was developed to investigate the complex microstructure evolu-tion in the molten pool during laser welding of Al-Li alloy.To accurately compute mass data within both two and three-dimensional computational domains,three efficient computing methods,including central processing unit parallel computing,adaptive mesh refinement,and moving-frame algorithm,were uti-lized.Emphasis was placed on the distinctive equiaxed-to-columnar-to-equiaxed transition phenomenon that occurs during the entire solidification process of Al-Li alloy laser welding.Simulation results indi-cated that the growth distance of columnar grains that epitaxially grew from the base metal(BM)de-creased as the nucleation rate increased.As the nucleation rate increased,the morphology of the newly formed grains near the fusion boundary(FB)changed from columnar to equiaxed,and newly formed equiaxed grains changed from having high-order dendrites to no obvious dendrite structure.When the nucleation rate was sufficiently high,non-dendritic equiaxed grains could directly form near the FB,and there was nearly no epitaxial growth from the BM.Additionally,simulation results illustrated the com-petition among multiple grains with varying orientations that grow in 3D space near the FB.Finally,how equiaxed grain bands develop was elucidated.The equiaxed band not only hindered the growth of early columnar grains but also some of its grains could grow epitaxially to form new columnar grains.These predicted results were in good agreement with experimental measurements and observations.展开更多
The existing research on continuous structure is usually analyzed with finite element method (FEM) and granular medium with discrete element method (DEM), but there are few researches on the coupling interaction betwe...The existing research on continuous structure is usually analyzed with finite element method (FEM) and granular medium with discrete element method (DEM), but there are few researches on the coupling interaction between continuous structure and discrete medium. To the issue of this coupling interaction, a multi-scale simulation method with coupled finite/discrete element model is put forward, in their respective domains of discrete and finite elements, the nodes follow force law and motion law of their own method, and on the their interaction interface, the touch type between discrete and finite elements is distinguished as two types: full touch and partial touch, the interaction force between them is calculated with linear elastic model. For full touch, the contact force is proportional to the overlap distance between discrete element and finite element patch. For partial touch, first the finite element patch is extended on all sides indefinitely to be a complete plane, the full contact force can be obtained with the touch type between discrete element and plane being viewed as full touch, then the full overlap area between them and the actual overlap area between discrete element and finite element patch are computed, the actual contact force is obtained by scaling the full contact force with a factor which is determined by the ratio of the actual overlap area to the full overlap area. The contact force is equivalent to the finite element nodes and the force and displacement on the nodes can be computed, so the ideal simulation results can be got. This method has been used to simulate the cutter disk of the earth pressure balance shield machine (EPBSM) made in North Heavy Industry (NHI) with its excavation diameter of 6.28 m cutting and digging the sandy clay layer. The simulation results show that as the gradual increase of excavating depth of the cutter head, the maximum stress occurs at the roots of cutters on the cutter head, while for the soil, the largest stress is distributed at the region which directly contacted with the cutters. The proposed research can provide good solutions for correct design and installation of cutters, and it is necessary to design mounting bracket to fix cutters on cutter head.展开更多
Computational simulation is an important technical means in research of nuclear fuel materials.Since nuclear fuel issues are inherently multi-scopic,it is imperative to study them with multi-scale simulation scheme.At...Computational simulation is an important technical means in research of nuclear fuel materials.Since nuclear fuel issues are inherently multi-scopic,it is imperative to study them with multi-scale simulation scheme.At present,the development of multi-scale simulation for nuclear fuel materials calls for a more systematic approach,in which lies the main purpose of this article.The most important thing in multi-scale simulation is to accurately formulate the goals to be achieved and the types of methods to be used.In this regard,we first summarize the basic principles and applicability of the simulation methods which are commonly used in nuclear fuel research and are based on different scales ranging from micro to macro,i.e.First-Principles(FP),Molecular Dynamics(MD),Kinetic Monte Carlo(KMC),Phase Field(PF),Rate Theory(RT),and Finite Element Method(FEM).And then we discuss the major material issues in this field,also ranging from micro-scale to macro-scale and covering both pellets and claddings,with emphasis on what simulation method would be most suitable for solving each of the issues.Finally,we give our prospective analysis and understanding about the feasible ways of multi-scale integration and relevant handicaps and challenges.展开更多
The head of nuclear pressure vessel is a key component to guarantee the safety of nuclear power plant, so it is necessary to improve its mechanical properties during manufacturing. In the practical production,due to t...The head of nuclear pressure vessel is a key component to guarantee the safety of nuclear power plant, so it is necessary to improve its mechanical properties during manufacturing. In the practical production,due to the huge size of the ingots from which the head is manufactured, coarse grains and voids are common defects existing in the material. Furthermore, cracks may appear in the forming process. It is highly demanded that the forming process must be properly designed with suitable parameters to compact the voids, to refine and homogenize the grains and to avoid cracks. Therefore, the research on the evolution of internal voids, grain size and cracks is very important to determine the forming process of huge components. SA508-3 steel is the material to manufacture the head of pressure vessel in the nuclear island. In the previous studies, we have separately built models to evaluate the evolution of internal voids, grain size and cracks during the hot forming process for SA508-3 steel. This study integrates the models for multi-scale simulation of the forging process of the head of nuclear pressure vessel in order to control the quality of the forgings. Through the software development, the models are integrated with a commercial finite element code DEFORM. Then, the extended forging and final forging processes of the head are investigated, and some appropriate deformation parameters are recommended.展开更多
We formulate a macroscopic particle modeling analysis of metallic materials (aluminum and copper, etc.) based on theoretical energy and atomic geome<span>tries derivable from their interatomic potential. In fact...We formulate a macroscopic particle modeling analysis of metallic materials (aluminum and copper, etc.) based on theoretical energy and atomic geome<span>tries derivable from their interatomic potential. In fact, particles in thi</span>s framework are presenting a large mass composed of huge collection of atoms and are interacting with each other. We can start from cohesive energy of metallic atoms and basic crystalline unit (e.g. face-centered cubic). Then, we can reach to interparticle (macroscopic) potential function which is presented by the analytical equation with terms of exponent of inter-particle distance, like a Lennard-Jones potential usually used in molecular dynamics simulation. Equation of motion for these macroscopic particles has dissipative term and fluctuation term, as well as the conservative term above, in order to express finite temperature condition. First, we determine the parameters needed in macroscopic potential function and check the reproduction of mechanical behavior in elastic regime. By using the present framework, we are able to carry out uniaxial loading simulation of aluminum rod. The method can also reproduce Young’s modulus and Poisson’s ratio as elastic behavior, though the result shows the dependency on division number of particles. Then, we proceed to try to include plasticity in this multi-scale framework. As a result, a realistic curve of stress-strain relation can be obtained for tensile and compressive loading and this new and simple framework of materials modeling has been confirmed to have certain effectiveness to be used in materials simulations. We also assess the effect of the order of loadings in opposite directions including yield and plastic states and find that an irreversible behavior depends on different response of the particle system between tensile and compressive loadings.展开更多
In this study,the multi-scale(meso and macro)modelling was used to predict the electric response of the material.Porosity was introduced through a sugar-templating process to enhance compressibility and sensitivity.Me...In this study,the multi-scale(meso and macro)modelling was used to predict the electric response of the material.Porosity was introduced through a sugar-templating process to enhance compressibility and sensitivity.Mean-field homogenization was employed to predict the electrical conductivity of the nanocomposites,which was validated experimentally through I–V characterisation,confirming stable Ohmic behavior.The homogenised material parameters were incorporated into COMSOLMultiphysics to simulate diaphragmdeflection and capacitance variation under applied pressure.Experimental results showed a linear and stable capacitance response at the force magnitude of 0–7 N.The Graphene nanoplatelets(GnP)–Polydimethylsiloxane(PDMS)sensor demonstrated superior sensitivity(0.0032 pF/N)compared to the CNT–PDMS sensor(0.0019 pF/N),attributed to improved filler dispersion and higher effective surface area of GnP.Finite element simulations were further conducted to evaluate stress distribution in a GnP–PDMS-based capacitive sensor integrated into a shoe insole for gait analysis.The results correlated well with experimental capacitance changes,validating the sensor’s mechanical reliability and pressure sensitivity.This comparative study establishes the GnP–PDMS composite as a more effective candidate for low-cost,biocompatible,and high-performance flexible pressure sensors in wearable biomedical and gait monitoring applications.展开更多
The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope ...The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.展开更多
Electronic packaging is an essential branch of electronic engineering that aims to protect electronic,microelec-tronic,and nanoelectronic systems from environmental conditions.The design of electronic packaging is hig...Electronic packaging is an essential branch of electronic engineering that aims to protect electronic,microelec-tronic,and nanoelectronic systems from environmental conditions.The design of electronic packaging is highly complex and requires the consideration of multi-physics phenomena,such as thermal transport,electromagnetic fields,and mechanical stress.This review presents a comprehensive overview of the multiphysics coupling of electric,magnetic,thermal,mechanical,and fluid fields,which are crucial for assessing the performance and reliability of electronic devices.The recent advancements in multi-scale simulation techniques are also system-atically summarized,such as finite element methods at the macroscopic scale,molecular dynamics and density functional theory at the microscopic scale,and particularly machine learning methods for bridging different scales.Additionally,we illustrate how these methods can be applied to study various aspects of electronic pack-aging,such as material properties,interfacial failure,thermal management,electromigration,and stress analysis.The challenges and the potential applications of multi-scale simulation techniques in electronic packaging are also highlighted.Further,some future directions for multi-scale simulation techniques in electronic packaging are concluded for further investigation.展开更多
Catalytic ozonation is regarded as a promising technology in the advanced treatment of refractory organic wastewater.Packed-bed reactors are widely used in practical applications due to simple structures,installation ...Catalytic ozonation is regarded as a promising technology in the advanced treatment of refractory organic wastewater.Packed-bed reactors are widely used in practical applications due to simple structures,installation and operation.However,mass transfer of packed-bed reactors is relatively restrained and amplified deviations usually occurred in scale-up application.Herein,a multi-scale packed-bed model of catalytic ozonation was established to guide pilot tests.First,a laboratory-scale test was conducted to obtain kinetic parameters needed for modeling.Then,a multi-scale packed-bed model was developed to research the effects of water distribution structure,catalyst particle size,and hydraulic retention time(HRT)on catalytic ozonation.It was found that the performance of packed bed reactor was increased with evenly distributed water inlet,HRT of 60 min,and catalyst diameter of about 3-7 mm.Last,an optimized reactor was manufactured and a pilot-scale test was conducted to treat kitchen wastewater using catalytic ozonation process.In the pilot-scale test with an ozone dosage of 50 mg/L and HRT of 60 min,the packed-bed reactor filled with catalysts I was able to reduce chemical oxygen demand(COD)from 117 to 59 mg/L.The performance of the catalytic ozonation process in the packed-bed reactor for the advanced treatment of actual kitchen wastewater was investigated via both multi-scale simulation and pilot-scale tests in this study,which provided a practical method for optimizing the reactors of treating refractory organic wastewater.展开更多
UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechani...UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.展开更多
Combining the phase-field method and the moving boundary method,a three-dimensional phase-field simulation was conducted for the growth and grain evolution of Ti films deposited by physical vapor deposition under diff...Combining the phase-field method and the moving boundary method,a three-dimensional phase-field simulation was conducted for the growth and grain evolution of Ti films deposited by physical vapor deposition under different deposition rates and grain orientations.The evolution of grain morphology and grain orientation was also taken into consideration.Simulation results show that at lower deposition rates,the surface of the formed Ti film exhibits a distinct oriented texture structure.The surface roughness of the Ti film is positively correlated with the grain misorientation.Moreover,the surface roughness obtained from the simulation is in good agreement with the experiment results.展开更多
Images taken in dim environments frequently exhibit issues like insufficient brightness,noise,color shifts,and loss of detail.These problems pose significant challenges to dark image enhancement tasks.Current approach...Images taken in dim environments frequently exhibit issues like insufficient brightness,noise,color shifts,and loss of detail.These problems pose significant challenges to dark image enhancement tasks.Current approaches,while effective in global illumination modeling,often struggle to simultaneously suppress noise and preserve structural details,especially under heterogeneous lighting.Furthermore,misalignment between luminance and color channels introduces additional challenges to accurate enhancement.In response to the aforementioned difficulties,we introduce a single-stage framework,M2ATNet,using the multi-scale multi-attention and Transformer architecture.First,to address the problems of texture blurring and residual noise,we design a multi-scale multi-attention denoising module(MMAD),which is applied separately to the luminance and color channels to enhance the structural and texture modeling capabilities.Secondly,to solve the non-alignment problem of the luminance and color channels,we introduce the multi-channel feature fusion Transformer(CFFT)module,which effectively recovers the dark details and corrects the color shifts through cross-channel alignment and deep feature interaction.To guide the model to learn more stably and efficiently,we also fuse multiple types of loss functions to form a hybrid loss term.We extensively evaluate the proposed method on various standard datasets,including LOL-v1,LOL-v2,DICM,LIME,and NPE.Evaluation in terms of numerical metrics and visual quality demonstrate that M2ATNet consistently outperforms existing advanced approaches.Ablation studies further confirm the critical roles played by the MMAD and CFFT modules to detail preservation and visual fidelity under challenging illumination-deficient environments.展开更多
基金Opening Foundation of Key Laboratory of Explosive Energy Utilization and Control,Anhui Province(BP20240104)Graduate Innovation Program of China University of Mining and Technology(2024WLJCRCZL049)Postgraduate Research&Practice Innovation Program of Jiangsu Province(KYCX24_2701)。
文摘Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer composite plate by explosive welding.The microscopic properties of each bonding interface were elucidated through field emission scanning electron microscope and electron backscattered diffraction(EBSD).A methodology combining finite element method-smoothed particle hydrodynamics(FEM-SPH)and molecular dynamics(MD)was proposed for the analysis of the forming and evolution characteristics of explosive welding interfaces at multi-scale.The results demonstrate that the bonding interface morphologies of TC4/Al 6063 and Al 6063/Al 7075 exhibit a flat and wavy configuration,without discernible defects or cracks.The phenomenon of grain refinement is observed in the vicinity of the two bonding interfaces.Furthermore,the degree of plastic deformation of TC4 and Al 7075 is more pronounced than that of Al 6063 in the intermediate layer.The interface morphology characteristics obtained by FEM-SPH simulation exhibit a high degree of similarity to the experimental results.MD simulations reveal that the diffusion of interfacial elements predominantly occurs during the unloading phase,and the simulated thickness of interfacial diffusion aligns well with experimental outcomes.The introduction of intermediate layer in the explosive welding process can effectively produce high-quality titanium/aluminum alloy composite plates.Furthermore,this approach offers a multi-scale simulation strategy for the study of explosive welding bonding interfaces.
基金the Key Research and Development Plan of Shaanxi Province (No. 2020GY-255)Scientific Research Plan Projects of Shaanxi Education Department (No. 20JC020)Scientific Research Plan Projects of Xi’an Technology Department (No. 2020KJRC0052)。
文摘A model of coupling macro finite volume method(FVM) and cellular automata(CA) is proposed in this paper to explore the columnar-to-equiaxed transition(CET) during selective laser melting(SLM) of rare earth magnesium alloy.Taking into account the impact of recoil pressure and Marangoni convection on the molten pool temperature field,the grain structure is simulated.As suggested by the simulation results,with the undissolved Zr serving as heterogeneous nucleation sites,the liquid undercooled layer under the combined action of forced cooling,the temperature gradient and the liquid solute concentration gradient leads to CET.While considering the dissolution of Zr in magnesium matrix,the results demonstrate that the dissolution of element Zr is effective in significantly inhibiting the growth of columnar crystals and ensuring the sufficient constitutional supercooling(CS) required for nucleation.In addition,to raise the preheating temperature contributes to enhancing the outcome of nucleation and incresing the grain size.Invoking the interdependence model(IM),with the cooling rate gradually increasing in the SLM process of magnesium alloy,the nucleation-free zone(NFZ) reduces by decreasing the solute diffusion layer in the front of the solid/liquid(SL) interface and the temperature gradient.The reduction in temperature gradient can promote undercooling for nucleation and facilitate the development of equiaxed crystals.The simulation results are qualitatively verified as highly consistent through experimentation.
基金supported by the National Science and Technology Major Project,China(No.2017-III-0010-0036).
文摘The Secondary Air System(SAS)plays an important role in the safe operation and performance of aeroengines.The traditional 1D-3D coupling method loses information when used for secondary air systems,which affects the calculation accuracy.In this paper,a Cross-dimensional Data Transmission method(CDT)from 3D to 1D is proposed by introducing flow field uniformity into the data transmission.First,a uniformity index was established to quantify the flow field parameter distribution characteristics,and a uniformity index prediction model based on the locally weighted regression method(Lowess)was established to quickly obtain the flow field information.Then,an information selection criterion in 3D to 1D data transmission was established based on the Spearman rank correlation coefficient between the uniformity index and the accuracy of coupling calculation,and the calculation method was automatically determined according to the established criterion.Finally,a modified function was obtained by fitting the ratio of the 3D mass-average parameters to the analytical solution,which are then used to modify the selected parameters at the 1D-3D interface.Taking a typical disk cavity air system as an example,the results show that the calculation accuracy of the CDT method is greatly improved by a relative 53.88%compared with the traditional 1D-3D coupling method.Furthermore,the CDT method achieves a speedup of 2 to 3 orders of magnitude compared to the 3D calculation.
基金sponsored by the National Natural Science Foundation of China (91834301, 22078088, 22005143)the National Natural Science Foundation of China for Innovative Research Groups (51621002)。
文摘Concentration distribution of the deterrent in single-base propellant during the process of firing plays an important role in the ballistic properties of gun propellant in weapons. However, the diffusion coefficient calculated by molecular dynamics(MD) simulation is 6 orders of magnitude larger than the experimental values. Meanwhile, few simple and comprehensive theoretical models can explain the phenomenon and accurately predict the concentration distribution of the propellant. Herein, an onion model combining with MD simulation and finite element method of diffusion in propellants is introduced to bridge the gap between the experiments and simulations, and correctly predict the concentration distribution of deterrent. Furthermore, a new time scale is found to characterize the diffusion process. Finally, the time-and position-depended concentration distributions of dibutyl phthalate in nitrocellulose are measured by Raman spectroscopy to verify the correctness of the onion model. This work not only provides guidance for the design of the deterrent, but could be also extended to the diffusion of small molecules in polymer with different crystallinity.
基金supported by the National Natural Science Foundation of China(Grant Nos.52075201,U22A20196,52188102)GuangDong Basic and Applied Basic Research Foundation(No.2023A1515010081).
文摘In this study,a novel multi-physics multi-scale model with the dilute multicomponent phase-field method in three-dimensional(3D)space was developed to investigate the complex microstructure evolu-tion in the molten pool during laser welding of Al-Li alloy.To accurately compute mass data within both two and three-dimensional computational domains,three efficient computing methods,including central processing unit parallel computing,adaptive mesh refinement,and moving-frame algorithm,were uti-lized.Emphasis was placed on the distinctive equiaxed-to-columnar-to-equiaxed transition phenomenon that occurs during the entire solidification process of Al-Li alloy laser welding.Simulation results indi-cated that the growth distance of columnar grains that epitaxially grew from the base metal(BM)de-creased as the nucleation rate increased.As the nucleation rate increased,the morphology of the newly formed grains near the fusion boundary(FB)changed from columnar to equiaxed,and newly formed equiaxed grains changed from having high-order dendrites to no obvious dendrite structure.When the nucleation rate was sufficiently high,non-dendritic equiaxed grains could directly form near the FB,and there was nearly no epitaxial growth from the BM.Additionally,simulation results illustrated the com-petition among multiple grains with varying orientations that grow in 3D space near the FB.Finally,how equiaxed grain bands develop was elucidated.The equiaxed band not only hindered the growth of early columnar grains but also some of its grains could grow epitaxially to form new columnar grains.These predicted results were in good agreement with experimental measurements and observations.
基金supported by National Basic Research Program of China (973 Program, Grant No. 2013CB035400)Science Fund for Creative Research Groups of NSFC of China (Grant No. 51221004)National Natural Science Foundation of China (Grant No. 51075357)
文摘The existing research on continuous structure is usually analyzed with finite element method (FEM) and granular medium with discrete element method (DEM), but there are few researches on the coupling interaction between continuous structure and discrete medium. To the issue of this coupling interaction, a multi-scale simulation method with coupled finite/discrete element model is put forward, in their respective domains of discrete and finite elements, the nodes follow force law and motion law of their own method, and on the their interaction interface, the touch type between discrete and finite elements is distinguished as two types: full touch and partial touch, the interaction force between them is calculated with linear elastic model. For full touch, the contact force is proportional to the overlap distance between discrete element and finite element patch. For partial touch, first the finite element patch is extended on all sides indefinitely to be a complete plane, the full contact force can be obtained with the touch type between discrete element and plane being viewed as full touch, then the full overlap area between them and the actual overlap area between discrete element and finite element patch are computed, the actual contact force is obtained by scaling the full contact force with a factor which is determined by the ratio of the actual overlap area to the full overlap area. The contact force is equivalent to the finite element nodes and the force and displacement on the nodes can be computed, so the ideal simulation results can be got. This method has been used to simulate the cutter disk of the earth pressure balance shield machine (EPBSM) made in North Heavy Industry (NHI) with its excavation diameter of 6.28 m cutting and digging the sandy clay layer. The simulation results show that as the gradual increase of excavating depth of the cutter head, the maximum stress occurs at the roots of cutters on the cutter head, while for the soil, the largest stress is distributed at the region which directly contacted with the cutters. The proposed research can provide good solutions for correct design and installation of cutters, and it is necessary to design mounting bracket to fix cutters on cutter head.
基金the financial support from the China National Natural Science Foundation project(11675126)Project of China Nuclear Power Innovation Center,China National Nuclear Corporation Science fund for talented young scholars(FY18000120)the National Science and Technology Major Project of the Ministry of Science and Technology of China(2019ZX06004009).
文摘Computational simulation is an important technical means in research of nuclear fuel materials.Since nuclear fuel issues are inherently multi-scopic,it is imperative to study them with multi-scale simulation scheme.At present,the development of multi-scale simulation for nuclear fuel materials calls for a more systematic approach,in which lies the main purpose of this article.The most important thing in multi-scale simulation is to accurately formulate the goals to be achieved and the types of methods to be used.In this regard,we first summarize the basic principles and applicability of the simulation methods which are commonly used in nuclear fuel research and are based on different scales ranging from micro to macro,i.e.First-Principles(FP),Molecular Dynamics(MD),Kinetic Monte Carlo(KMC),Phase Field(PF),Rate Theory(RT),and Finite Element Method(FEM).And then we discuss the major material issues in this field,also ranging from micro-scale to macro-scale and covering both pellets and claddings,with emphasis on what simulation method would be most suitable for solving each of the issues.Finally,we give our prospective analysis and understanding about the feasible ways of multi-scale integration and relevant handicaps and challenges.
基金the National Science and Technology Major Project of China(No.2012ZX04012-011)the National Natural Science Foundation of China(No.51675335)
文摘The head of nuclear pressure vessel is a key component to guarantee the safety of nuclear power plant, so it is necessary to improve its mechanical properties during manufacturing. In the practical production,due to the huge size of the ingots from which the head is manufactured, coarse grains and voids are common defects existing in the material. Furthermore, cracks may appear in the forming process. It is highly demanded that the forming process must be properly designed with suitable parameters to compact the voids, to refine and homogenize the grains and to avoid cracks. Therefore, the research on the evolution of internal voids, grain size and cracks is very important to determine the forming process of huge components. SA508-3 steel is the material to manufacture the head of pressure vessel in the nuclear island. In the previous studies, we have separately built models to evaluate the evolution of internal voids, grain size and cracks during the hot forming process for SA508-3 steel. This study integrates the models for multi-scale simulation of the forging process of the head of nuclear pressure vessel in order to control the quality of the forgings. Through the software development, the models are integrated with a commercial finite element code DEFORM. Then, the extended forging and final forging processes of the head are investigated, and some appropriate deformation parameters are recommended.
文摘We formulate a macroscopic particle modeling analysis of metallic materials (aluminum and copper, etc.) based on theoretical energy and atomic geome<span>tries derivable from their interatomic potential. In fact, particles in thi</span>s framework are presenting a large mass composed of huge collection of atoms and are interacting with each other. We can start from cohesive energy of metallic atoms and basic crystalline unit (e.g. face-centered cubic). Then, we can reach to interparticle (macroscopic) potential function which is presented by the analytical equation with terms of exponent of inter-particle distance, like a Lennard-Jones potential usually used in molecular dynamics simulation. Equation of motion for these macroscopic particles has dissipative term and fluctuation term, as well as the conservative term above, in order to express finite temperature condition. First, we determine the parameters needed in macroscopic potential function and check the reproduction of mechanical behavior in elastic regime. By using the present framework, we are able to carry out uniaxial loading simulation of aluminum rod. The method can also reproduce Young’s modulus and Poisson’s ratio as elastic behavior, though the result shows the dependency on division number of particles. Then, we proceed to try to include plasticity in this multi-scale framework. As a result, a realistic curve of stress-strain relation can be obtained for tensile and compressive loading and this new and simple framework of materials modeling has been confirmed to have certain effectiveness to be used in materials simulations. We also assess the effect of the order of loadings in opposite directions including yield and plastic states and find that an irreversible behavior depends on different response of the particle system between tensile and compressive loadings.
文摘In this study,the multi-scale(meso and macro)modelling was used to predict the electric response of the material.Porosity was introduced through a sugar-templating process to enhance compressibility and sensitivity.Mean-field homogenization was employed to predict the electrical conductivity of the nanocomposites,which was validated experimentally through I–V characterisation,confirming stable Ohmic behavior.The homogenised material parameters were incorporated into COMSOLMultiphysics to simulate diaphragmdeflection and capacitance variation under applied pressure.Experimental results showed a linear and stable capacitance response at the force magnitude of 0–7 N.The Graphene nanoplatelets(GnP)–Polydimethylsiloxane(PDMS)sensor demonstrated superior sensitivity(0.0032 pF/N)compared to the CNT–PDMS sensor(0.0019 pF/N),attributed to improved filler dispersion and higher effective surface area of GnP.Finite element simulations were further conducted to evaluate stress distribution in a GnP–PDMS-based capacitive sensor integrated into a shoe insole for gait analysis.The results correlated well with experimental capacitance changes,validating the sensor’s mechanical reliability and pressure sensitivity.This comparative study establishes the GnP–PDMS composite as a more effective candidate for low-cost,biocompatible,and high-performance flexible pressure sensors in wearable biomedical and gait monitoring applications.
基金Funded by the National Natural Science Foundation of China Academy of Engineering Physics and Jointly Setup"NSAF"Joint Fund(No.U1430119)。
文摘The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.
基金supported by the National Natural Science Foundation of China(U2241244).
文摘Electronic packaging is an essential branch of electronic engineering that aims to protect electronic,microelec-tronic,and nanoelectronic systems from environmental conditions.The design of electronic packaging is highly complex and requires the consideration of multi-physics phenomena,such as thermal transport,electromagnetic fields,and mechanical stress.This review presents a comprehensive overview of the multiphysics coupling of electric,magnetic,thermal,mechanical,and fluid fields,which are crucial for assessing the performance and reliability of electronic devices.The recent advancements in multi-scale simulation techniques are also system-atically summarized,such as finite element methods at the macroscopic scale,molecular dynamics and density functional theory at the microscopic scale,and particularly machine learning methods for bridging different scales.Additionally,we illustrate how these methods can be applied to study various aspects of electronic pack-aging,such as material properties,interfacial failure,thermal management,electromigration,and stress analysis.The challenges and the potential applications of multi-scale simulation techniques in electronic packaging are also highlighted.Further,some future directions for multi-scale simulation techniques in electronic packaging are concluded for further investigation.
基金supported by the“Explorer 100”cluster system of Tsinghua HPC Platform.
文摘Catalytic ozonation is regarded as a promising technology in the advanced treatment of refractory organic wastewater.Packed-bed reactors are widely used in practical applications due to simple structures,installation and operation.However,mass transfer of packed-bed reactors is relatively restrained and amplified deviations usually occurred in scale-up application.Herein,a multi-scale packed-bed model of catalytic ozonation was established to guide pilot tests.First,a laboratory-scale test was conducted to obtain kinetic parameters needed for modeling.Then,a multi-scale packed-bed model was developed to research the effects of water distribution structure,catalyst particle size,and hydraulic retention time(HRT)on catalytic ozonation.It was found that the performance of packed bed reactor was increased with evenly distributed water inlet,HRT of 60 min,and catalyst diameter of about 3-7 mm.Last,an optimized reactor was manufactured and a pilot-scale test was conducted to treat kitchen wastewater using catalytic ozonation process.In the pilot-scale test with an ozone dosage of 50 mg/L and HRT of 60 min,the packed-bed reactor filled with catalysts I was able to reduce chemical oxygen demand(COD)from 117 to 59 mg/L.The performance of the catalytic ozonation process in the packed-bed reactor for the advanced treatment of actual kitchen wastewater was investigated via both multi-scale simulation and pilot-scale tests in this study,which provided a practical method for optimizing the reactors of treating refractory organic wastewater.
基金financially supported by the National Natural Science Foundation of China(Nos.52303298 and 52233002)。
文摘UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.
基金National MCF Energy R&D Program of China(2018YFE0306100)Natural Science Foundation of Hunan Province for Distinguished Young Scholars(2021JJ10062)+1 种基金National Natural Science Foundation of China(52101028)China Postdoctoral Science Foundation(2021M703628)。
文摘Combining the phase-field method and the moving boundary method,a three-dimensional phase-field simulation was conducted for the growth and grain evolution of Ti films deposited by physical vapor deposition under different deposition rates and grain orientations.The evolution of grain morphology and grain orientation was also taken into consideration.Simulation results show that at lower deposition rates,the surface of the formed Ti film exhibits a distinct oriented texture structure.The surface roughness of the Ti film is positively correlated with the grain misorientation.Moreover,the surface roughness obtained from the simulation is in good agreement with the experiment results.
基金funded by the National Natural Science Foundation of China,grant numbers 52374156 and 62476005。
文摘Images taken in dim environments frequently exhibit issues like insufficient brightness,noise,color shifts,and loss of detail.These problems pose significant challenges to dark image enhancement tasks.Current approaches,while effective in global illumination modeling,often struggle to simultaneously suppress noise and preserve structural details,especially under heterogeneous lighting.Furthermore,misalignment between luminance and color channels introduces additional challenges to accurate enhancement.In response to the aforementioned difficulties,we introduce a single-stage framework,M2ATNet,using the multi-scale multi-attention and Transformer architecture.First,to address the problems of texture blurring and residual noise,we design a multi-scale multi-attention denoising module(MMAD),which is applied separately to the luminance and color channels to enhance the structural and texture modeling capabilities.Secondly,to solve the non-alignment problem of the luminance and color channels,we introduce the multi-channel feature fusion Transformer(CFFT)module,which effectively recovers the dark details and corrects the color shifts through cross-channel alignment and deep feature interaction.To guide the model to learn more stably and efficiently,we also fuse multiple types of loss functions to form a hybrid loss term.We extensively evaluate the proposed method on various standard datasets,including LOL-v1,LOL-v2,DICM,LIME,and NPE.Evaluation in terms of numerical metrics and visual quality demonstrate that M2ATNet consistently outperforms existing advanced approaches.Ablation studies further confirm the critical roles played by the MMAD and CFFT modules to detail preservation and visual fidelity under challenging illumination-deficient environments.
