The simulation techniques of hardware-in-loop simulation(HLS) of homing antitank missile based on the personal computer (PC) are discussed. The PC and MCS-96 chip controller employ A/D and D/A boards (with photoelectr...The simulation techniques of hardware-in-loop simulation(HLS) of homing antitank missile based on the personal computer (PC) are discussed. The PC and MCS-96 chip controller employ A/D and D/A boards (with photoelectricity isolation) to transfer measur ment and control information about homing head, gyro and rudder and utilize the digital hand shaking board to build correct communication communication protocol. In order to satisfy the real-time requirement of HLS, this paper first simplifies the aerodynamic data file reasonably, then builds a PC software with C language. The program of the controller part is made with PL/M language. The simulation of HLS based on PC is done with the same sampling period of 10ms as that of YH-F1 and the experiment results are identical to those of digital simulation of the homing anti-tank guided missile.展开更多
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
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
Cosmic-ray muons are highly penetrating background-radiation particles found in natural environments.In this study,we develop and test a plastic scintillator muon detector based on machine-learning algorithms.The dete...Cosmic-ray muons are highly penetrating background-radiation particles found in natural environments.In this study,we develop and test a plastic scintillator muon detector based on machine-learning algorithms.The detector underwent muon position-resolution tests at the Institute of Modern Physics in Lanzhou using a multiwire drift chamber(MWDC)experimental platform.In the simulation,the same structural and performance parameters were maintained to ensure the reliability of the simulation results.The Gaussian process regression(GPR)algorithm was used as the position-reconstruction algorithm owing to its optimal performance.The results of the Time Difference of Arrival algorithm were incorporated as one of the features of the GPR model to reconstruct the muon hit positions.The accuracy of the position reconstruction was evaluated by comparing the experimental results with Geant4 simulation results.In the simulation,large-area plastic scintillator detectors achieved a position resolution better than 20 mm.In the experimental-platform tests,the position resolutions of the test detectors were 27.9 mm.We also analyzed factors affecting the position resolution,including the critical angle of the total internal reflection of the photomultiplier tubes and distribution of muons in the MWDC.Simulations were performed to image both large objects and objects with different atomic numbers.The results showed that the system could image high-and low-Z materials in the constructed model and distinguish objects with significant density differences.This study demonstrates the feasibility of the proposed system,thereby providing a new detector system for muon-imaging applications.展开更多
The Very Large Area gamma-ray Space Telescope(VLAST)is a mission concept proposed to detect gamma-ray photons through both Compton scattering and electron–positron pair production mechanisms,thus enabling the detecti...The Very Large Area gamma-ray Space Telescope(VLAST)is a mission concept proposed to detect gamma-ray photons through both Compton scattering and electron–positron pair production mechanisms,thus enabling the detection of photons with energies ranging from MeV to TeV.This project aims to conduct a comprehensive survey of the gamma-ray sky from a low-Earth orbit using an anti-coincidence detector,a tracker detector that also serves as a low-energy calorimeter,and a high-energy imaging calorimeter.We developed a Monte Carlo simulation application of the detector using the GEANT4 toolkit to evaluate the instrument performance,including the effective area,angular resolution,and energy resolution,and explored specific optimizations of the detector configuration.Our simulation-based analysis indicates that the current design of the VLAST is physically feasible,with an acceptance above 10 m^(2)sr which is four times larger than that of the Fermi-LAT,an energy resolution better than 2%at 10 GeV,and an angular resolution better than 0.2◦at 10 GeV.The VLAST project promises to make significant contributions to the field of gamma-ray astronomy and enhance our understanding of the cosmos.展开更多
In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the re...In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes.展开更多
According to the complex differential accumulation history of deep marine oil and gas in superimposed basins,the Lower Paleozoic petroleum system in Tahe Oilfield of Tarim Basin is selected as a typical case,and the p...According to the complex differential accumulation history of deep marine oil and gas in superimposed basins,the Lower Paleozoic petroleum system in Tahe Oilfield of Tarim Basin is selected as a typical case,and the process of hydrocarbon generation and expulsion,migration and accumulation,adjustment and transformation of deep oil and gas is restored by means of reservoine-forming dynamics simulation.The thermal evolution history of the Lower Cambrian source rocks in Tahe Oilfield reflects the obvious differences in hydrocarbon generation and expulsion process and intensity in different tectonic zones,which is the main reason controlling the differences in deep oil and gas phases.The complex transport system composed of strike-slip fault and unconformity,etc.controlled early migration and accumulation and late adjustment of deep oil and gas,while the Middle Cambrian gypsum-salt rock in inner carbonate platform prevented vertical migration and accumulation of deep oil and gas,resulting in an obvious"fault-controlled"feature of deep oil and gas,in which the low potential area superimposed by the NE-strike-slip fault zone and deep oil and gas migration was conducive to accumulation,and it is mainly beaded along the strike-slip fault zone in the northeast direction.The dynamic simulation of reservoir formation reveals that the spatio-temporal configuration of"source-fault-fracture-gypsum-preservation"controls the differential accumulation of deep oil and gas in Tahe Oilfield.The Ordovician has experienced the accumulation history of multiple periods of charging,vertical migration and accumulation,and lateral adjustment and transformation,and deep oil and gas have always been in the dynamic equilibrium of migration,accumulation and escape.The statistics of residual oil and gas show that the deep stratum of Tahe Oilfield still has exploration and development potential in the Ordovician Yingshan Formation and Penglaiba Formation,and the Middle and Upper Cambrian ultra-deep stratum has a certain oil and gas resource prospect.This study provides a reference for the dynamic quantitative evaluation of deep oil and gas in the Tarim Basin,and also provides a reference for the study of reservoir formation and evolution in carbonate reservoir of paleo-craton basin.展开更多
To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitro...To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.展开更多
Based on the independently developed true triaxial multi-physical field large-scale physical simulation system of in-situ injection and production,we conducted physical simulation of long-term multi-well injection and...Based on the independently developed true triaxial multi-physical field large-scale physical simulation system of in-situ injection and production,we conducted physical simulation of long-term multi-well injection and production in the hot dry rocks of the Gonghe Basin,Qinghai Province,NW China.Through multi-well connectivity experiments,the spatial distribution characteristics of the natural fracture system in the rock samples and the connectivity between fracture and wellbore were clarified.The injection and production wells were selected to conduct the experiments,namely one injection well and two production wells,one injection well and one production well.The variation of several physical parameters in the production well was analyzed,such as flow rate,temperature,heat recovery rate and fluid recovery.The results show that under the combination of thermal shock and injection pressure,the fracture conductivity was enhanced,and the production temperature showed a downward trend.The larger the flow rate,the faster the decrease.When the local closed area of the fracture was gradually activated,new heat transfer areas were generated,resulting in a lower rate of increase or decrease in the mining temperature.The heat recovery rate was mainly controlled by the extraction flow rate and the temperature difference between injection and production fluid.As the conductivity of the leak-off channel increased,the fluid recovery of the production well rapidly decreased.The influence mechanisms of dominant channels and fluid leak-off on thermal recovery performance are different.The former limits the heat exchange area,while the latter affects the flow rate of the produced fluid.Both of them are important factors affecting the long-term and efficient development of hot dry rock.展开更多
MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations.Using the features of the Julia programming language,MicroMagnetic.jl supports CPU and various GPU platforms,including NVIDI...MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations.Using the features of the Julia programming language,MicroMagnetic.jl supports CPU and various GPU platforms,including NVIDIA,AMD,Intel,and Apple GPUs.Moreover,MicroMagnetic.jl supports Monte Carlo simulations for atomistic models and implements the nudged-elastic-band method for energy barrier computations.With built-in support for double and single precision modes and a design allowing easy extensibility to add new features,MicroMagnetic.jl provides a versatile toolset for researchers in micromagnetics and atomistic simulations.展开更多
文摘The simulation techniques of hardware-in-loop simulation(HLS) of homing antitank missile based on the personal computer (PC) are discussed. The PC and MCS-96 chip controller employ A/D and D/A boards (with photoelectricity isolation) to transfer measur ment and control information about homing head, gyro and rudder and utilize the digital hand shaking board to build correct communication communication protocol. In order to satisfy the real-time requirement of HLS, this paper first simplifies the aerodynamic data file reasonably, then builds a PC software with C language. The program of the controller part is made with PL/M language. The simulation of HLS based on PC is done with the same sampling period of 10ms as that of YH-F1 and the experiment results are identical to those of digital simulation of the homing anti-tank guided missile.
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.
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.
基金supported by the National Natural Science Foundation of China(Nos.12275120,11875163)Ministry of Science and Technology of China(No.2020YFE0202001)+1 种基金Science and Technology Innovation Program of Hunan Province(No.2022RC1202)Hunan Provincial Natural Science Foundation(No.2021JJ20006).
文摘Cosmic-ray muons are highly penetrating background-radiation particles found in natural environments.In this study,we develop and test a plastic scintillator muon detector based on machine-learning algorithms.The detector underwent muon position-resolution tests at the Institute of Modern Physics in Lanzhou using a multiwire drift chamber(MWDC)experimental platform.In the simulation,the same structural and performance parameters were maintained to ensure the reliability of the simulation results.The Gaussian process regression(GPR)algorithm was used as the position-reconstruction algorithm owing to its optimal performance.The results of the Time Difference of Arrival algorithm were incorporated as one of the features of the GPR model to reconstruct the muon hit positions.The accuracy of the position reconstruction was evaluated by comparing the experimental results with Geant4 simulation results.In the simulation,large-area plastic scintillator detectors achieved a position resolution better than 20 mm.In the experimental-platform tests,the position resolutions of the test detectors were 27.9 mm.We also analyzed factors affecting the position resolution,including the critical angle of the total internal reflection of the photomultiplier tubes and distribution of muons in the MWDC.Simulations were performed to image both large objects and objects with different atomic numbers.The results showed that the system could image high-and low-Z materials in the constructed model and distinguish objects with significant density differences.This study demonstrates the feasibility of the proposed system,thereby providing a new detector system for muon-imaging applications.
基金supported by the National Key Research and Development Program of China(No.2021YFA0718404)the National Natural Science Foundation of China(Nos.12220101003,12173098,U2031149)+2 种基金the Project for Young Scientists in Basic Research of Chinese Academy of Sciences(CAS)(No.YSBR-061)the Scientific Instrument Developing Project of CAS(No.GJJSTD20210009)the Youth Innovation Promotion Association of CAS,and the Young Elite Scientists Sponsorship Program by the China Association for Science and Technology(No.YESS20220197).
文摘The Very Large Area gamma-ray Space Telescope(VLAST)is a mission concept proposed to detect gamma-ray photons through both Compton scattering and electron–positron pair production mechanisms,thus enabling the detection of photons with energies ranging from MeV to TeV.This project aims to conduct a comprehensive survey of the gamma-ray sky from a low-Earth orbit using an anti-coincidence detector,a tracker detector that also serves as a low-energy calorimeter,and a high-energy imaging calorimeter.We developed a Monte Carlo simulation application of the detector using the GEANT4 toolkit to evaluate the instrument performance,including the effective area,angular resolution,and energy resolution,and explored specific optimizations of the detector configuration.Our simulation-based analysis indicates that the current design of the VLAST is physically feasible,with an acceptance above 10 m^(2)sr which is four times larger than that of the Fermi-LAT,an energy resolution better than 2%at 10 GeV,and an angular resolution better than 0.2◦at 10 GeV.The VLAST project promises to make significant contributions to the field of gamma-ray astronomy and enhance our understanding of the cosmos.
文摘In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes.
基金Supported by the Sichuan Province Regional Innovation Cooperation Project(21QYCX0048)Sinopec Science and Technology Department Project(P21048-3)。
文摘According to the complex differential accumulation history of deep marine oil and gas in superimposed basins,the Lower Paleozoic petroleum system in Tahe Oilfield of Tarim Basin is selected as a typical case,and the process of hydrocarbon generation and expulsion,migration and accumulation,adjustment and transformation of deep oil and gas is restored by means of reservoine-forming dynamics simulation.The thermal evolution history of the Lower Cambrian source rocks in Tahe Oilfield reflects the obvious differences in hydrocarbon generation and expulsion process and intensity in different tectonic zones,which is the main reason controlling the differences in deep oil and gas phases.The complex transport system composed of strike-slip fault and unconformity,etc.controlled early migration and accumulation and late adjustment of deep oil and gas,while the Middle Cambrian gypsum-salt rock in inner carbonate platform prevented vertical migration and accumulation of deep oil and gas,resulting in an obvious"fault-controlled"feature of deep oil and gas,in which the low potential area superimposed by the NE-strike-slip fault zone and deep oil and gas migration was conducive to accumulation,and it is mainly beaded along the strike-slip fault zone in the northeast direction.The dynamic simulation of reservoir formation reveals that the spatio-temporal configuration of"source-fault-fracture-gypsum-preservation"controls the differential accumulation of deep oil and gas in Tahe Oilfield.The Ordovician has experienced the accumulation history of multiple periods of charging,vertical migration and accumulation,and lateral adjustment and transformation,and deep oil and gas have always been in the dynamic equilibrium of migration,accumulation and escape.The statistics of residual oil and gas show that the deep stratum of Tahe Oilfield still has exploration and development potential in the Ordovician Yingshan Formation and Penglaiba Formation,and the Middle and Upper Cambrian ultra-deep stratum has a certain oil and gas resource prospect.This study provides a reference for the dynamic quantitative evaluation of deep oil and gas in the Tarim Basin,and also provides a reference for the study of reservoir formation and evolution in carbonate reservoir of paleo-craton basin.
基金supported by the National Natural Science Foundation of China (22275018)the Project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology)(Grant No.QNKT20-04)。
文摘To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.
基金Supported by the National Natural Science Foundation of China(52192622,52304003).
文摘Based on the independently developed true triaxial multi-physical field large-scale physical simulation system of in-situ injection and production,we conducted physical simulation of long-term multi-well injection and production in the hot dry rocks of the Gonghe Basin,Qinghai Province,NW China.Through multi-well connectivity experiments,the spatial distribution characteristics of the natural fracture system in the rock samples and the connectivity between fracture and wellbore were clarified.The injection and production wells were selected to conduct the experiments,namely one injection well and two production wells,one injection well and one production well.The variation of several physical parameters in the production well was analyzed,such as flow rate,temperature,heat recovery rate and fluid recovery.The results show that under the combination of thermal shock and injection pressure,the fracture conductivity was enhanced,and the production temperature showed a downward trend.The larger the flow rate,the faster the decrease.When the local closed area of the fracture was gradually activated,new heat transfer areas were generated,resulting in a lower rate of increase or decrease in the mining temperature.The heat recovery rate was mainly controlled by the extraction flow rate and the temperature difference between injection and production fluid.As the conductivity of the leak-off channel increased,the fluid recovery of the production well rapidly decreased.The influence mechanisms of dominant channels and fluid leak-off on thermal recovery performance are different.The former limits the heat exchange area,while the latter affects the flow rate of the produced fluid.Both of them are important factors affecting the long-term and efficient development of hot dry rock.
基金supported by the National Key R&D Program of China(Grant No.2022YFA1403603)the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB33030100)+2 种基金the National Natural Science Fund for Distinguished Young Scholar(Grant No.52325105)the National Natural Science Foundation of China(Grant Nos.12374098,11974021,and 12241406)the CAS Project for Young Scientists in Basic Research(Grant No.YSBR-084).
文摘MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations.Using the features of the Julia programming language,MicroMagnetic.jl supports CPU and various GPU platforms,including NVIDIA,AMD,Intel,and Apple GPUs.Moreover,MicroMagnetic.jl supports Monte Carlo simulations for atomistic models and implements the nudged-elastic-band method for energy barrier computations.With built-in support for double and single precision modes and a design allowing easy extensibility to add new features,MicroMagnetic.jl provides a versatile toolset for researchers in micromagnetics and atomistic simulations.
