The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo...The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.展开更多
Solar Design(https://solardesign.cn/)is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells,as well as emerging high-efficiency ...Solar Design(https://solardesign.cn/)is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells,as well as emerging high-efficiency solar cells such as organic,perovskite,and tandem cells.The platform offers user-updatable libraries of basic photovoltaic materials and devices,device-level multi-physics simulations involving optical–electrical–thermal interactions,and circuit-level compact model simulations based on detailed balance theory.Employing internationally advanced numerical methods,the platform accurately,rapidly,and efficiently solves optical absorption,electrical transport,and compact circuit models.It achieves multi-level photovoltaic simulation technology from“materials to devices to circuits”with fully independent intellectual property rights.Compared to commercial softwares,the platform achieves high accuracy and improves speed by more than an order of magnitude.Additionally,it can simulate unique electrical transport processes in emerging solar cells,such as quantum tunneling,exciton dissociation,and ion migration.展开更多
Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies ...Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.展开更多
Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for...Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation structures.However,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental observations.Although some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been limited.Our CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization description.Previous empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization effects.Building on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile electrolytes.Our experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation structures.This work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.展开更多
The effects of temperature and Re content on the mechanical properties,dislocation morphology,and deformation mechanism of γ-γ′phases nickel-based single crystal superalloys are investigated by using the molecular ...The effects of temperature and Re content on the mechanical properties,dislocation morphology,and deformation mechanism of γ-γ′phases nickel-based single crystal superalloys are investigated by using the molecular dynamics method through the model of γ-γ′phases containing hole defect.The addition of Re makes the dislocation distribution tend towards the γ phase.The higher the Re content,the earlier theγphase yields,while the γ′phase yields later.Dislocation bends under the combined action of the applied force and the resistance of the Re atoms to form a bend point.The Re atoms are located at the bend points and strengthen the alloy by fixing the dislocation and preventing it from cutting the γ′phase.Dislocations nucleate first in the γ phase,causing theγphase to deform plastically before the γ′phase.As the strain increases,the dislocation length first remains unchanged,then increases rapidly,and finally fluctuates and changes.The dislocation lengths in the γ phase are larger than those in the γ′phase at different temperatures.The dislocation length shows a decreasing tendency with the increase of the temperature.Temperature can affect movement of the dislocation,and superalloys have different plastic deformation mechanisms at low,medium and high temperatures.展开更多
In this work,one-step growth models using hyperspectral imaging(HSI)(400-1000 nm)were successfully developed in order to estimate the microbial loads,minimum growth temperature(T_(min))and maximum specific growth rate...In this work,one-step growth models using hyperspectral imaging(HSI)(400-1000 nm)were successfully developed in order to estimate the microbial loads,minimum growth temperature(T_(min))and maximum specific growth rate(μ_(max))of Brochothrix thermosphacta in chilled beef at isothermal temperatures(4-25℃).Three different methods were compared for model development,particularly using(Model Ⅰ)the predicted microbial loads from partial least squares regression of the whole spectral variables;(Model Ⅱ)the selected spectral variables related to microbial loads;and(Model Ⅲ)the first principal scores of HSI spectra by principal component analysis.Consequently,Model Ⅰ showed the best ability to predict the microbial loads of B.thermosphacta,with the coefficient of determination(R_(v)^(2))and root mean square error in internal validation(RMSEV)of 0.921 and 0.498(lg(CFU/g)).The T_(min)(-12.32℃)andμmax can be well estimated with R^(2) and root mean square error(RMSE)of 0.971 and 0.276(lg(CFU/g)),respectively.The upward trend ofμmax with temperature was similar to that of the plate count method.HSI technique thus can be used as a simple method for one-step growth simulation of B.thermosphacta in chilled beef during storage.展开更多
Uranium–molybdenum(U–Mo) alloys are critical for nuclear power generation and propulsion because of their superior thermal conductivity, irradiation stability, and anti-swelling properties. This study explores the p...Uranium–molybdenum(U–Mo) alloys are critical for nuclear power generation and propulsion because of their superior thermal conductivity, irradiation stability, and anti-swelling properties. This study explores the plastic deformation mechanisms of γ-phase U–Mo alloys using molecular dynamics(MD) simulations. In the slip model, the generalized stacking fault energy(GSFE) and the modified Peierls–Nabarro(P–N) model are used to determine the competitive relationships among different slip systems. In the twinning model, the generalized plane fault energy(GPFE) is assessed to evaluate the competition between slip and twinning. The findings reveal that among the three slip systems, the {110}<111>slip system is preferentially activated, while in the {112}<111> system, twinning is favored over slip, as confirmed by MD tensile simulations conducted in various directions. Additionally, the impact of Mo content on deformation behavior is emphasized. Insights are provided for optimizing process conditions to avoid γ → α′′ transitions, thereby maintaining a higher proportion of γ-phase U–Mo alloys for practical applications.展开更多
Numerical analysis is critically important to understanding the complex deformation mechanics that occur during sheet forming processes.It has been widely used in simulation of sheet metal forming processes at room te...Numerical analysis is critically important to understanding the complex deformation mechanics that occur during sheet forming processes.It has been widely used in simulation of sheet metal forming processes at room temperature in the automotive industry.However,material at elevated temperature behaves more differently than at room temperature and specific material parameters and models need to be developed for the simulation of warm forming.Based on the experimental investigation of material behavior of high strength aluminum alloy 7075(AA7075),constitutive equations with strain rate sensitivity at 140,180 and 220 ℃ are developed.Anisotropic yield criterion Barlat 89 is used in the simulation.Warm forming of limit dome height tests and limit drawing ratio tests of AA7075 at 140,180 and 220℃are performed.Forming limit diagrams developed from experiment at several elevated temperatures in the previous study are used to predict the failure in the simulation results.Punch force and displacement predicted from simulation are compared with the experimental data.Simulation results agree with experimental results,so the developed material model can be used to accurately predict material behavior during isothermal warm forming of the AA7075-T6 alloy.展开更多
In this article, numerical investigation of the effects of different plasma actuation strengths on the film cooling flow characteristics has been conducted using large eddy simulation （LES）. For this numerical resea...In this article, numerical investigation of the effects of different plasma actuation strengths on the film cooling flow characteristics has been conducted using large eddy simulation （LES）. For this numerical research, the plasma actuator is placed downstream of the trailing edge of the film cooling hole and a phenomenological model is employed to provide the electric field generated by it, resulting in the body forces. Our results show that as the plasma actuation strength grows larger, under the downward effect of the plasma actuation, the jet trajectory near the cooling hole stays closer to the wall and the recirculation region observably reduces in size. Meanwhile, the momentum injection effect of the plasma actuation also actively alters the distributions of the velocity components downstream of the cooling hole. Consequently, the influence of the plasma actuation strength on the Reynolds stress downstream of the cooling hole is remarkable. Furthermore, the plasma actuation weakens the strength of the kidney shaped vortex and prevents the jet from lifting off the wall. Therefore, with the increase of the strength of the plasma actuation, the coolant core stays closer to the wall and tends to split into two distinct regions. So the centerline film cooling efficiency is enhanced, and it is increased by 55% at most when the plasma actuation strength is 10.展开更多
The laminated glasses(LGs)composites are gaining popularity as protectivestructural material. Delamination strength(DS) of(LGs) with different inter-layers and their different nominal thicknesses were compared. The ef...The laminated glasses(LGs)composites are gaining popularity as protectivestructural material. Delamination strength(DS) of(LGs) with different inter-layers and their different nominal thicknesses were compared. The effect of inter-layer thickness, delamination load, and inter-layer type on DS is clearly observed from this brief study. It is concluded that inter-layer thickness has the significant role in determining the DS of LGs. The statistical analysis confirmed the strong association of DS with inter-layer thickness and the interlayer type. It was found that the LG-PVB composite has the comparatively lower DS than LG-EVA composite and inter-layer thickness has the prominent role in the determination of DS in the LG-EVAcomposite. There is an increment in DS with an increment in critical inter-layer thickness in both LG-EVA and LG-PVBcomposites. The increment in the inter-layer thickness from 0.38 mm to 0.76 mm increases DS significantly; whereas, the further increment in the inter-layer thickness to the higher value has a lesser effect. The finite element model was constituted(without considering the effect of temperature) for determining DS of LG composite. The simulation results were in a good match with experimental results. The results of the present work can be utilized by the design engineers while selecting LG for structural applications.展开更多
The remarkable properties of carbon nanotubes(CNTs)have led to promising applications in the field of electromagnetic inter-ference(EMI)shielding.However,for macroscopic CNT assemblies,such as CNT film,achieving high ...The remarkable properties of carbon nanotubes(CNTs)have led to promising applications in the field of electromagnetic inter-ference(EMI)shielding.However,for macroscopic CNT assemblies,such as CNT film,achieving high electrical and mechanical properties remains challenging,which heavily depends on the tube-tube interac-tions of CNTs.Herein,we develop a novel strategy based on metal-organic decomposition(MOD)to fabricate a flexible silver-carbon nanotube(Ag-CNT)film.The Ag particles are introduced in situ into the CNT film through annealing of MOD,leading to enhanced tube-tube interactions.As a result,the electrical conductivity of Ag-CNT film is up to 6.82×10^(5) S m^(-1),and the EMI shielding effectiveness of Ag-CNT film with a thickness of~7.8μm exceeds 66 dB in the ultra-broad frequency range(3-40 GHz).The tensile strength and Young’s modulus of Ag-CNT film increase from 30.09±3.14 to 76.06±6.20 MPa(~253%)and from 1.12±0.33 to 8.90±0.97 GPa(~795%),respectively.Moreover,the Ag-CNT film exhibits excellent near-field shield-ing performance,which can effectively block wireless transmission.This innovative approach provides an effective route to further apply macroscopic CNT assemblies to future portable and wearable electronic devices.展开更多
Casing wear and casing corrosion are serious problems affecting casing integrity failure in deep and ultra-deep wells.This paper aims to predict the casing burst strength with considerations of both wear and corrosion...Casing wear and casing corrosion are serious problems affecting casing integrity failure in deep and ultra-deep wells.This paper aims to predict the casing burst strength with considerations of both wear and corrosion.Firstly,the crescent wear shape is simplified into three categories according to common mathematical models.Then,based on the mechano-electrochemical(M-E)interaction,the prediction model of corrosion depth is built with worn depth as the initial condition,and the prediction models of burst strength of the worn casing and corroded casing are obtained.Secondly,the accuracy of different prediction models is validated by numerical simulation,and the main influence factors on casing strength are obtained.At last,the theoretical models are applied to an ultra-deep well in Northwest China,and the dangerous well sections caused by wear and corrosion are predicted,and the corrosion rate threshold to ensure the safety of casing is obtained.The results show that the existence of wear defects results in a stress concentration and enhanced M-E interaction on corrosion depth growth.The accuracy of different mathematical models is different:the slot ring model is most accurate for predicting corrosion depth,and the eccentric model is most accurate for predicting the burst strength of corroded casing.The burst strength of the casing will be overestimated by more than one-third if the M-E interaction is neglected,so the coupling effect of wear and corrosion should be sufficiently considered in casing integrity evaluation.展开更多
Aqueous zinc-ion batteries are promising due to inherent safety,low cost,low toxicity,and high volumetric capacity.However,issues of dendrites and side reactions between zinc metal anode and the electrolyte need to be...Aqueous zinc-ion batteries are promising due to inherent safety,low cost,low toxicity,and high volumetric capacity.However,issues of dendrites and side reactions between zinc metal anode and the electrolyte need to be solved for extended storage and cycle life.Here,we proposed that an electrolyte additive with an intermediate chelation strength of zinc ion—strong enough to exclude water molecules from the zinc metal-electrolyte interface and not too strong to cause a significant energy barrier for zinc ion dissociation—can benefit the electrochemical stability by suppressing hydrogen evolution reaction,overpotential growth,and den-drite formation.Penta-sodium diethylene-triaminepentaacetic acid salt was selected for such a purpose.It has a suitable chelating ability in aqueous solutions to adjust solvation sheath and can be readily polarized under electrical loading conditions to further improve the passivation.Zn||Zn symmetric cells can be stably operated over 3500 h at 1 mA cm^(-2).Zn||NH4V4O10 full cells with the additive show great cycling stability with 84.6%capacity retention after 500 cycles at 1 A g^(-1).Since the additive not only reduces H2 evolution and corrosion but also modifies Zn2+diffusion and deposition,highlyreversible Zn electrodes can be achieved as verified by the experimental results.Our work offers a practical approach to the logical design of reliable electrolytes for high-performance aqueous batteries.展开更多
Target strength(TS)and circular synthetic aperture sonar(CSAS)images provide essential information for active acoustic detection and recognition of non-cooperative unmanned undersea vehicles(UUVs),which pose a signifi...Target strength(TS)and circular synthetic aperture sonar(CSAS)images provide essential information for active acoustic detection and recognition of non-cooperative unmanned undersea vehicles(UUVs),which pose a significant threat to underwater preset facilities.To access them,we propose an iterative physical acoustics(IPA)-based method to simulate the multiple acoustic scattered fields on rigid surfaces in high-frequency cases.It uses the Helmholtz integral equation with an appropriate Green's function in terms of the Neumann series,and then incorporates the ideas of triangulation and iteration into a numerical implementation.Then two approximate analytic formulae with precise physical meanings are derived to predict the TS and CSAS images of concave targets,respectively.There are no restrictions on the surface's curvature and the order of multiple scattering.The method is validated against the finite element method(FEM)for acoustic scattering from a sphere segment and against an experiment involving an X-rudder UUV's stern.On this basis,we simulate and analyze the TS and CSAS images of an X-rudder UUV.In addition,the influence of the angle of adjacent rudders on the multiple scattering characteristics is discussed.Results show that this method can potentially predict accurate UUV features,especially the multiple scattered features.展开更多
Natural gas hydrate(NGH)can cause pipeline blockages during the transportation of oil and gas under high pressures and low temperatures.Reducing hydrate adhesion on pipelines is viewed as an efficient way to prevent N...Natural gas hydrate(NGH)can cause pipeline blockages during the transportation of oil and gas under high pressures and low temperatures.Reducing hydrate adhesion on pipelines is viewed as an efficient way to prevent NGH blockages.Previous studies suggested the water film can greatly increase hydrate adhesion in gas-dominant system.Herein,by performing the molecular dynamics simulations,we find in water-dominant system,the water film plays different roles in hydrate deposition on Fe and its corrosion surfaces.Specifically,due to the strong affinity of water on Fe surface,the deposited hydrate cannot convert the adsorbed water into hydrate,thus,a water film exists.As water affinities decrease(Fe>Fe_(2)O_(3)>FeO>Fe_(3)O_(4)),adsorbed water would convert to amorphous hydrate on Fe_(2)O_(3)and form the ordered hydrate on FeO and Fe_(3)O_(4)after hydrate deposition.While absorbed water film converts to amorphous or to hydrate,the adhesion strength of hydrate continuously increases(Fe<Fe_(2)O_(3)<FeO<Fe_(3)O_(4)).This is because the detachment of deposited hydrate prefers to occur at soft region of liquid layer,the process of which becomes harder as liquid layer vanishes.As a result,contrary to gas-dominant system,the water film plays the weakening roles on hydrate adhesion in water-dominant system.Overall,our results can help to better understand the hydrate deposition mechanisms on Fe and its corrosion surfaces and suggest hydrate deposition can be adjusted by changing water affinities on pipeline surfaces.展开更多
As the proportion of renewable energy infiltrating the power grid increases,suppressing its randomness and volatility,reducing its impact on the safe operation of the power grid,and improving the level of new energy c...As the proportion of renewable energy infiltrating the power grid increases,suppressing its randomness and volatility,reducing its impact on the safe operation of the power grid,and improving the level of new energy consumption are increasingly important.For these purposes,energy storage stations(ESS)are receiving increasing attention.This article discusses the structure,working principle,and control methods of grid-following and grid-forming energy-storage converters,which are currently commonly used.A simulation analysis was conducted to investigate their dynamic response characteristics.The advantages and disadvantages of two types of energy storage power stations are discussed,and a configuration strategy for hybrid ESS is proposed.This paper presents research on and a simulation analysis of grid-forming and grid-following hybrid energy storage systems considering two types of energy storage according to different capacity scenarios.Finally,a comparative analysis between the systems is presented.A simulation model was established using PSD-BPA(Power System Department-Bonneville Power Administration)to analyze the impact of the capacity ratio of grid-following and grid-forming ESS on their dynamic response characteristics in a hybrid ESS.In addition,a development direction for future ESSs is indicated.展开更多
Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of poros...Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.展开更多
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
基金Project supported by the Scientific Research Project of China Three Gorges Corporation(Grant No.202203092)。
文摘Solar Design(https://solardesign.cn/)is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells,as well as emerging high-efficiency solar cells such as organic,perovskite,and tandem cells.The platform offers user-updatable libraries of basic photovoltaic materials and devices,device-level multi-physics simulations involving optical–electrical–thermal interactions,and circuit-level compact model simulations based on detailed balance theory.Employing internationally advanced numerical methods,the platform accurately,rapidly,and efficiently solves optical absorption,electrical transport,and compact circuit models.It achieves multi-level photovoltaic simulation technology from“materials to devices to circuits”with fully independent intellectual property rights.Compared to commercial softwares,the platform achieves high accuracy and improves speed by more than an order of magnitude.Additionally,it can simulate unique electrical transport processes in emerging solar cells,such as quantum tunneling,exciton dissociation,and ion migration.
基金Project supported by the National MCF Energy Research and Development Program of China(Grant No.2018YFE0308101)the National Key Research and Development Program of China(Grant No.2018YFB0704000)+1 种基金the Suqian Science and Technology Program(Grant No.K202337)the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(Grant No.23KJD490001).
文摘Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.
基金supported by the Science and Technology Project of State Grid Corporation of China(5419-202199552A-0-5-ZN).
文摘Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation structures.However,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental observations.Although some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been limited.Our CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization description.Previous empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization effects.Building on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile electrolytes.Our experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation structures.This work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.
基金Project supported by the Xi’an Science and Technology Plan Project of Shaanxi Province of China(Grant No.23GXFW0086).
文摘The effects of temperature and Re content on the mechanical properties,dislocation morphology,and deformation mechanism of γ-γ′phases nickel-based single crystal superalloys are investigated by using the molecular dynamics method through the model of γ-γ′phases containing hole defect.The addition of Re makes the dislocation distribution tend towards the γ phase.The higher the Re content,the earlier theγphase yields,while the γ′phase yields later.Dislocation bends under the combined action of the applied force and the resistance of the Re atoms to form a bend point.The Re atoms are located at the bend points and strengthen the alloy by fixing the dislocation and preventing it from cutting the γ′phase.Dislocations nucleate first in the γ phase,causing theγphase to deform plastically before the γ′phase.As the strain increases,the dislocation length first remains unchanged,then increases rapidly,and finally fluctuates and changes.The dislocation lengths in the γ phase are larger than those in the γ′phase at different temperatures.The dislocation length shows a decreasing tendency with the increase of the temperature.Temperature can affect movement of the dislocation,and superalloys have different plastic deformation mechanisms at low,medium and high temperatures.
基金supported by Key Research&Development Program of Jiangsu Province in China(BE2020693)Major Project of Science and Technology of Anhui Province(201903a06020010)+1 种基金Joint Key Project of Science and Technology Innovation of Yangtze River Delta in Anhui Province(202004g01020009)the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)。
文摘In this work,one-step growth models using hyperspectral imaging(HSI)(400-1000 nm)were successfully developed in order to estimate the microbial loads,minimum growth temperature(T_(min))and maximum specific growth rate(μ_(max))of Brochothrix thermosphacta in chilled beef at isothermal temperatures(4-25℃).Three different methods were compared for model development,particularly using(Model Ⅰ)the predicted microbial loads from partial least squares regression of the whole spectral variables;(Model Ⅱ)the selected spectral variables related to microbial loads;and(Model Ⅲ)the first principal scores of HSI spectra by principal component analysis.Consequently,Model Ⅰ showed the best ability to predict the microbial loads of B.thermosphacta,with the coefficient of determination(R_(v)^(2))and root mean square error in internal validation(RMSEV)of 0.921 and 0.498(lg(CFU/g)).The T_(min)(-12.32℃)andμmax can be well estimated with R^(2) and root mean square error(RMSE)of 0.971 and 0.276(lg(CFU/g)),respectively.The upward trend ofμmax with temperature was similar to that of the plate count method.HSI technique thus can be used as a simple method for one-step growth simulation of B.thermosphacta in chilled beef during storage.
基金Project supported by the National Natural Science Foundation of China (Grant No. 52271105)。
文摘Uranium–molybdenum(U–Mo) alloys are critical for nuclear power generation and propulsion because of their superior thermal conductivity, irradiation stability, and anti-swelling properties. This study explores the plastic deformation mechanisms of γ-phase U–Mo alloys using molecular dynamics(MD) simulations. In the slip model, the generalized stacking fault energy(GSFE) and the modified Peierls–Nabarro(P–N) model are used to determine the competitive relationships among different slip systems. In the twinning model, the generalized plane fault energy(GPFE) is assessed to evaluate the competition between slip and twinning. The findings reveal that among the three slip systems, the {110}<111>slip system is preferentially activated, while in the {112}<111> system, twinning is favored over slip, as confirmed by MD tensile simulations conducted in various directions. Additionally, the impact of Mo content on deformation behavior is emphasized. Insights are provided for optimizing process conditions to avoid γ → α′′ transitions, thereby maintaining a higher proportion of γ-phase U–Mo alloys for practical applications.
文摘Numerical analysis is critically important to understanding the complex deformation mechanics that occur during sheet forming processes.It has been widely used in simulation of sheet metal forming processes at room temperature in the automotive industry.However,material at elevated temperature behaves more differently than at room temperature and specific material parameters and models need to be developed for the simulation of warm forming.Based on the experimental investigation of material behavior of high strength aluminum alloy 7075(AA7075),constitutive equations with strain rate sensitivity at 140,180 and 220 ℃ are developed.Anisotropic yield criterion Barlat 89 is used in the simulation.Warm forming of limit dome height tests and limit drawing ratio tests of AA7075 at 140,180 and 220℃are performed.Forming limit diagrams developed from experiment at several elevated temperatures in the previous study are used to predict the failure in the simulation results.Punch force and displacement predicted from simulation are compared with the experimental data.Simulation results agree with experimental results,so the developed material model can be used to accurately predict material behavior during isothermal warm forming of the AA7075-T6 alloy.
文摘In this article, numerical investigation of the effects of different plasma actuation strengths on the film cooling flow characteristics has been conducted using large eddy simulation （LES）. For this numerical research, the plasma actuator is placed downstream of the trailing edge of the film cooling hole and a phenomenological model is employed to provide the electric field generated by it, resulting in the body forces. Our results show that as the plasma actuation strength grows larger, under the downward effect of the plasma actuation, the jet trajectory near the cooling hole stays closer to the wall and the recirculation region observably reduces in size. Meanwhile, the momentum injection effect of the plasma actuation also actively alters the distributions of the velocity components downstream of the cooling hole. Consequently, the influence of the plasma actuation strength on the Reynolds stress downstream of the cooling hole is remarkable. Furthermore, the plasma actuation weakens the strength of the kidney shaped vortex and prevents the jet from lifting off the wall. Therefore, with the increase of the strength of the plasma actuation, the coolant core stays closer to the wall and tends to split into two distinct regions. So the centerline film cooling efficiency is enhanced, and it is increased by 55% at most when the plasma actuation strength is 10.
基金supported by Technical Education Quality Improvement Programme (TEQIP-II) of Motilal Nehru National Institute of Technology Allahabad,Allahabad (U.P.),India financiallyby Invertis University,Bareilly,(U.P.),India
文摘The laminated glasses(LGs)composites are gaining popularity as protectivestructural material. Delamination strength(DS) of(LGs) with different inter-layers and their different nominal thicknesses were compared. The effect of inter-layer thickness, delamination load, and inter-layer type on DS is clearly observed from this brief study. It is concluded that inter-layer thickness has the significant role in determining the DS of LGs. The statistical analysis confirmed the strong association of DS with inter-layer thickness and the interlayer type. It was found that the LG-PVB composite has the comparatively lower DS than LG-EVA composite and inter-layer thickness has the prominent role in the determination of DS in the LG-EVAcomposite. There is an increment in DS with an increment in critical inter-layer thickness in both LG-EVA and LG-PVBcomposites. The increment in the inter-layer thickness from 0.38 mm to 0.76 mm increases DS significantly; whereas, the further increment in the inter-layer thickness to the higher value has a lesser effect. The finite element model was constituted(without considering the effect of temperature) for determining DS of LG composite. The simulation results were in a good match with experimental results. The results of the present work can be utilized by the design engineers while selecting LG for structural applications.
基金The authors gratefully acknowledge financial support from the National Natural Science Foundation of China(52103090)the Natural Science Foundation of Guangdong Province(2022A1515011780)Autonomous deployment project of China National Key Laboratory of Materials for Integrated Circuits(NKLJC-Z2023-B03).
文摘The remarkable properties of carbon nanotubes(CNTs)have led to promising applications in the field of electromagnetic inter-ference(EMI)shielding.However,for macroscopic CNT assemblies,such as CNT film,achieving high electrical and mechanical properties remains challenging,which heavily depends on the tube-tube interac-tions of CNTs.Herein,we develop a novel strategy based on metal-organic decomposition(MOD)to fabricate a flexible silver-carbon nanotube(Ag-CNT)film.The Ag particles are introduced in situ into the CNT film through annealing of MOD,leading to enhanced tube-tube interactions.As a result,the electrical conductivity of Ag-CNT film is up to 6.82×10^(5) S m^(-1),and the EMI shielding effectiveness of Ag-CNT film with a thickness of~7.8μm exceeds 66 dB in the ultra-broad frequency range(3-40 GHz).The tensile strength and Young’s modulus of Ag-CNT film increase from 30.09±3.14 to 76.06±6.20 MPa(~253%)and from 1.12±0.33 to 8.90±0.97 GPa(~795%),respectively.Moreover,the Ag-CNT film exhibits excellent near-field shield-ing performance,which can effectively block wireless transmission.This innovative approach provides an effective route to further apply macroscopic CNT assemblies to future portable and wearable electronic devices.
文摘Casing wear and casing corrosion are serious problems affecting casing integrity failure in deep and ultra-deep wells.This paper aims to predict the casing burst strength with considerations of both wear and corrosion.Firstly,the crescent wear shape is simplified into three categories according to common mathematical models.Then,based on the mechano-electrochemical(M-E)interaction,the prediction model of corrosion depth is built with worn depth as the initial condition,and the prediction models of burst strength of the worn casing and corroded casing are obtained.Secondly,the accuracy of different prediction models is validated by numerical simulation,and the main influence factors on casing strength are obtained.At last,the theoretical models are applied to an ultra-deep well in Northwest China,and the dangerous well sections caused by wear and corrosion are predicted,and the corrosion rate threshold to ensure the safety of casing is obtained.The results show that the existence of wear defects results in a stress concentration and enhanced M-E interaction on corrosion depth growth.The accuracy of different mathematical models is different:the slot ring model is most accurate for predicting corrosion depth,and the eccentric model is most accurate for predicting the burst strength of corroded casing.The burst strength of the casing will be overestimated by more than one-third if the M-E interaction is neglected,so the coupling effect of wear and corrosion should be sufficiently considered in casing integrity evaluation.
基金This work is financially supported by National Natural Science Foundation of China(NSFC-No.52173257 and 52372064).
文摘Aqueous zinc-ion batteries are promising due to inherent safety,low cost,low toxicity,and high volumetric capacity.However,issues of dendrites and side reactions between zinc metal anode and the electrolyte need to be solved for extended storage and cycle life.Here,we proposed that an electrolyte additive with an intermediate chelation strength of zinc ion—strong enough to exclude water molecules from the zinc metal-electrolyte interface and not too strong to cause a significant energy barrier for zinc ion dissociation—can benefit the electrochemical stability by suppressing hydrogen evolution reaction,overpotential growth,and den-drite formation.Penta-sodium diethylene-triaminepentaacetic acid salt was selected for such a purpose.It has a suitable chelating ability in aqueous solutions to adjust solvation sheath and can be readily polarized under electrical loading conditions to further improve the passivation.Zn||Zn symmetric cells can be stably operated over 3500 h at 1 mA cm^(-2).Zn||NH4V4O10 full cells with the additive show great cycling stability with 84.6%capacity retention after 500 cycles at 1 A g^(-1).Since the additive not only reduces H2 evolution and corrosion but also modifies Zn2+diffusion and deposition,highlyreversible Zn electrodes can be achieved as verified by the experimental results.Our work offers a practical approach to the logical design of reliable electrolytes for high-performance aqueous batteries.
基金supported by the National Youth Science Foundation of China(Grant No.52001211).
文摘Target strength(TS)and circular synthetic aperture sonar(CSAS)images provide essential information for active acoustic detection and recognition of non-cooperative unmanned undersea vehicles(UUVs),which pose a significant threat to underwater preset facilities.To access them,we propose an iterative physical acoustics(IPA)-based method to simulate the multiple acoustic scattered fields on rigid surfaces in high-frequency cases.It uses the Helmholtz integral equation with an appropriate Green's function in terms of the Neumann series,and then incorporates the ideas of triangulation and iteration into a numerical implementation.Then two approximate analytic formulae with precise physical meanings are derived to predict the TS and CSAS images of concave targets,respectively.There are no restrictions on the surface's curvature and the order of multiple scattering.The method is validated against the finite element method(FEM)for acoustic scattering from a sphere segment and against an experiment involving an X-rudder UUV's stern.On this basis,we simulate and analyze the TS and CSAS images of an X-rudder UUV.In addition,the influence of the angle of adjacent rudders on the multiple scattering characteristics is discussed.Results show that this method can potentially predict accurate UUV features,especially the multiple scattered features.
基金This work was supported by the National Natural Science Foundation of China(51874332,51991363)the CNPC's Major Science and Technology Projects(ZD2019-184-003)+1 种基金the Fundamental Research Funds for Central Universities(20CX05008A)“14th Five-Year plan”forward-looking basic major science and technology project of CNPC(2021DJ4901).
文摘Natural gas hydrate(NGH)can cause pipeline blockages during the transportation of oil and gas under high pressures and low temperatures.Reducing hydrate adhesion on pipelines is viewed as an efficient way to prevent NGH blockages.Previous studies suggested the water film can greatly increase hydrate adhesion in gas-dominant system.Herein,by performing the molecular dynamics simulations,we find in water-dominant system,the water film plays different roles in hydrate deposition on Fe and its corrosion surfaces.Specifically,due to the strong affinity of water on Fe surface,the deposited hydrate cannot convert the adsorbed water into hydrate,thus,a water film exists.As water affinities decrease(Fe>Fe_(2)O_(3)>FeO>Fe_(3)O_(4)),adsorbed water would convert to amorphous hydrate on Fe_(2)O_(3)and form the ordered hydrate on FeO and Fe_(3)O_(4)after hydrate deposition.While absorbed water film converts to amorphous or to hydrate,the adhesion strength of hydrate continuously increases(Fe<Fe_(2)O_(3)<FeO<Fe_(3)O_(4)).This is because the detachment of deposited hydrate prefers to occur at soft region of liquid layer,the process of which becomes harder as liquid layer vanishes.As a result,contrary to gas-dominant system,the water film plays the weakening roles on hydrate adhesion in water-dominant system.Overall,our results can help to better understand the hydrate deposition mechanisms on Fe and its corrosion surfaces and suggest hydrate deposition can be adjusted by changing water affinities on pipeline surfaces.
基金supported by the National Key Research and Development Program of China(Gigawatt Hour Level Lithiumion Battery Energy Storage System Technology,NO.2021YFB2400100Integrated and Intelligent Management and Demonstration Application of Gigawatt Hour Level energy storage station,NO.2021YFB2400105).
文摘As the proportion of renewable energy infiltrating the power grid increases,suppressing its randomness and volatility,reducing its impact on the safe operation of the power grid,and improving the level of new energy consumption are increasingly important.For these purposes,energy storage stations(ESS)are receiving increasing attention.This article discusses the structure,working principle,and control methods of grid-following and grid-forming energy-storage converters,which are currently commonly used.A simulation analysis was conducted to investigate their dynamic response characteristics.The advantages and disadvantages of two types of energy storage power stations are discussed,and a configuration strategy for hybrid ESS is proposed.This paper presents research on and a simulation analysis of grid-forming and grid-following hybrid energy storage systems considering two types of energy storage according to different capacity scenarios.Finally,a comparative analysis between the systems is presented.A simulation model was established using PSD-BPA(Power System Department-Bonneville Power Administration)to analyze the impact of the capacity ratio of grid-following and grid-forming ESS on their dynamic response characteristics in a hybrid ESS.In addition,a development direction for future ESSs is indicated.
基金financial support from National Natural Science Foundation of China(Grant No.12172325)。
文摘Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.
