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
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
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
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
In order to ensure the penetrability of double-cased perforation in offshore oil and gas fields and to maximize the capacity of perforation completion, This study establishes a dynamic model of double-cased perforatio...In order to ensure the penetrability of double-cased perforation in offshore oil and gas fields and to maximize the capacity of perforation completion, This study establishes a dynamic model of double-cased perforation using ANSYS/LS-DYNA simulation technology. The combination of critical perforation parameters for double casing is obtained by studying the influencing factors of the jet-forming process,perforation depth, diameter, and stress changes of the inner and outer casing. The single-target perforation experiments under high-temperature and high-pressure(HTHP) conditions and ground full-scale ring target perforation tests are designed to verify the accuracy of numerical simulation results. The reduced factor is adopted as the quantitative measure of perforation depth and diameter for different types of perforation charge under different conditions. The results show that the perforation depth reduction increases with temperature and pressure, and the reduced factor is between 0.67 and 0.87 under HTHP conditions of 130℃/44 MPa and 137℃/60 MPa. Comparing the results of the numerical simulation and the full-scale test correction, the maximum error is less than 8.91%, and this numerical simulation has strong reliability. This research provides a basis for a reasonable range of double-cased perforation parameters and their optimal selection.展开更多
The advantages of a flat-panel X-ray source(FPXS)make it a promising candidate for imaging applications.Accurate imaging-system modeling and projection simulation are critical for analyzing imaging performance and res...The advantages of a flat-panel X-ray source(FPXS)make it a promising candidate for imaging applications.Accurate imaging-system modeling and projection simulation are critical for analyzing imaging performance and resolving overlapping projection issues in FPXS.The conventional analytical ray-tracing approach is limited by the number of patterns and is not applicable to FPXS-projection calculations.However,the computation time of Monte Carlo(MC)simulation is independent of the size of the patterned arrays in FPXS.This study proposes two high-efficiency MC projection simulators for FPXS:a graphics processing unit(GPU)-based phase-space sampling MC(gPSMC)simulator and GPU-based fluence sampling MC(gFSMC)simulator.The two simulators comprise three components:imaging-system modeling,photon initialization,and physical-interaction simulations in the phantom.Imaging-system modeling was performed by modeling the FPXS,imaging geometry,and detector.The gPSMC simulator samples the initial photons from the phase space,whereas the gFSMC simulator performs photon initialization from the calculated energy spectrum and fluence map.The entire process of photon interaction with the geometry and arrival at the detector was simulated in parallel using multiple GPU kernels,and projections based on the two simulators were calculated.The accuracies of the two simulators were evaluated by comparing them with the conventional analytical ray-tracing approach and acquired projections,and the efficiencies were evaluated by comparing the computation time.The results of simulated and realistic experiments illustrate the accuracy and efficiency of the proposed gPSMC and gFSMC simulators in the projection calculation of various phantoms.展开更多
Recently,there has been a growing prevalence in the utilization of graphdiyne(GDY)in the field of biomedicine,attributed to its distinctive physical structure and chemical properties.Additionally,its biocompatibility ...Recently,there has been a growing prevalence in the utilization of graphdiyne(GDY)in the field of biomedicine,attributed to its distinctive physical structure and chemical properties.Additionally,its biocompatibility has garnered increasing attention.However,there is a lack of research on the biological effects and physical mechanisms of GDYprotein interactions at the molecular scale.In this study,the villin headpiece subdomain(HP35)served as a representative protein model.Molecular dynamics simulations were employed to investigate the interaction process between the HP35 protein and GDY,as well as the structural evolution of the protein.The data presented in our study demonstrate that GDY can rapidly adsorb HP35 protein and induce denaturation to one of the a-helix structures of HP35 protein.This implies a potential cytotoxicity concern of GDY for biological systems.Compared to graphene,GDY induced less disruption to HP35 protein.This can be attributed to the presence of natural triangular vacancies in GDY,which prevents p–p stacking action and the limited interaction of GDY with HP35 protein is not conducive to the expansion of protein structures.These findings unveil the biological effects of GDY at the molecular level and provide valuable insights for the application of GDY in biomedicine.展开更多
Accurate measurements of the radon exhalation rate help identify and evaluate radon risk regions in the environment.Among these measurement methods,the closed-loop method is frequently used.However,traditional experim...Accurate measurements of the radon exhalation rate help identify and evaluate radon risk regions in the environment.Among these measurement methods,the closed-loop method is frequently used.However,traditional experiments are insufficient or cannot analyze the radon migration and exhalation patterns at the gas–solid interface in the accumulation chamber.The CFD-based technique was applied to predict the radon concentration distribution in a limited space,allowing radon accumulation and exhalation inside the chamber intuitively and visually.In this study,three radon exhalation rates were defined,and two structural ventilation tubes were designed for the chamber.The consistency of the simulated results with the variation in the radon exhalation rate in a previous experiment or analytical solution was verified.The effects of the vent tube structure and flow rate on the radon uniformity in the chamber;permeability,insertion depth,and flow rate on the radon exhalation rate and the effective diffusion coefficient on back-diffusion were investigated.Based on the results,increasing the inser-tion depth from 1 to 5 cm decreased the effective decay constant by 19.55%,whereas the curve-fitted radon exhalation rate decreased(lower than the initial value)as the deviation from the initial value increased by approximately 7%.Increasing the effective diffusion coefficient from 2.77×10^(-7) to 7.77×10^(-6) m^(2) s^(-1) made the deviation expand from 2.14 to 15.96%.The conclusion is that an increased insertion depth helps reduce leakage in the chamber,subject to notable back-diffusion,and that the closed-loop method is reasonably used for porous media with a low effective diffusion coefficient in view of the back-diffusion effect.The CFD-based simulation is expected to provide guidance for the optimization of the radon exhalation rate measurement method and,thus,the accurate measurement of the radon exhalation rate.展开更多
Shear-thinning fluids have been widely used in microfluidic systems,but their internal flow mechanism is still unclear.Therefore,in this paper,molecular dynamics simulations are used to study the laminar flow of shear...Shear-thinning fluids have been widely used in microfluidic systems,but their internal flow mechanism is still unclear.Therefore,in this paper,molecular dynamics simulations are used to study the laminar flow of shear-thinning fluid in a microchannel.We validated the feasibility of our simulation method by evaluating the mean square displacement and Reynolds number of the solution layers.The results show that the change rule of the fluid system's velocity profile and interaction energy can reflect the shear-thinning characteristics of the fluids.The velocity profile resembles a top-hat shape,intensifying as the fluid's power law index decreases.The interaction energy between the wall and the fluid decreases gradually with increasing velocity,and a high concentration of non-Newtonian fluid reaches a plateau sooner.Moreover,the velocity profile of the fluid is related to the molecule number density distribution and their values are inversely proportional.By analyzing the radial distribution function,we found that the hydrogen bonds between solute and water molecules weaken with the increase in velocity.This observation offers an explanation for the shear-thinning phenomenon of the non-Newtonian flow from a micro perspective.展开更多
The circular electron-positron collider(CEPC)is designed to precisely measure the properties of the Higgs boson,study electroweak interactions at the Z-boson peak,and search for new physics beyond the Standard Model.A...The circular electron-positron collider(CEPC)is designed to precisely measure the properties of the Higgs boson,study electroweak interactions at the Z-boson peak,and search for new physics beyond the Standard Model.As a component of the 4th conceptual CEPC detector,the drift chamber facilitates the measurement of charged particles.This study implemented a Geant4-based simulation and track reconstruction for the drift chamber.For the simulation,detector construction and response were implemented and added to the CEPC simulation chain.The development of track reconstruction involves track finding using the combinatorial Kalman filter method and track fitting using the tool of GenFit.Using the simulated data,the tracking performance was studied.The results showed that both the reconstruction resolution and tracking efficiency satisfied the requirements of the CEPC experiment.展开更多
Difficulties in obtaining component characteristics in the sub-idle state of rotor constrain the simulation capabilities of ground and windmill start-up processes for turbofan engines.This paper proposes a backbone fe...Difficulties in obtaining component characteristics in the sub-idle state of rotor constrain the simulation capabilities of ground and windmill start-up processes for turbofan engines.This paper proposes a backbone feature method based on conventional characteristics parameters to derive the full-state characteristics of fan.The application of the fan’s full-state characteristics in component-level model of turbofan engine enables zero-speed iterative simulation for ground start-up process and windmill simulation for windmill start-up process,thereby improving the simulation capability of sub-idle state during turbofan engine start-up.展开更多
Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced...Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced critical load and hardness compared to nc-Ni,where perfect,stair-rod and Shockley dislocations are activated at (111),(111) and (111) slip planes in nt-Ni compared to only SSockley dislocation nucleation at (111) and (111) slip planes of nc-Ni.The nt-Ni exhibits a less significant indentation size effect in comparison with nc-Ni due to the dislocation slips hindrance of the twin boundary.The atomic deformation associated with the indentation size effect is investigated during dislocation transmission.Different from the decreasing partial slips parallel to the indenter surface in nc-Ni with increasing temperature,the temperaturedependent atomic deformation of nt-Ni is closely related to the twin boundary:from the partial slips parallel to the twin boundary (~10 K),to increased confined layer slips and decreased twin migration(300 K–600 K),to decreased confined layer slips and increased dislocation interaction of dislocation pinning and dissociation (900 K–1200 K).Dislocation density and atomic structure types through quantitative analysis are implemented to further reveal the above-mentioned dislocation motion and atomic structure alteration.Our study is helpful for understanding the temperature-dependent plasticity of twin boundary in nanotwinned materials.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 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 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.
基金the support of the Foundation of Natural Science Foundation of Shaanxi Province, Grant/ Award nos. 2023-JC-YB-361National Natural Science Foundation (Number 52104033)。
文摘In order to ensure the penetrability of double-cased perforation in offshore oil and gas fields and to maximize the capacity of perforation completion, This study establishes a dynamic model of double-cased perforation using ANSYS/LS-DYNA simulation technology. The combination of critical perforation parameters for double casing is obtained by studying the influencing factors of the jet-forming process,perforation depth, diameter, and stress changes of the inner and outer casing. The single-target perforation experiments under high-temperature and high-pressure(HTHP) conditions and ground full-scale ring target perforation tests are designed to verify the accuracy of numerical simulation results. The reduced factor is adopted as the quantitative measure of perforation depth and diameter for different types of perforation charge under different conditions. The results show that the perforation depth reduction increases with temperature and pressure, and the reduced factor is between 0.67 and 0.87 under HTHP conditions of 130℃/44 MPa and 137℃/60 MPa. Comparing the results of the numerical simulation and the full-scale test correction, the maximum error is less than 8.91%, and this numerical simulation has strong reliability. This research provides a basis for a reasonable range of double-cased perforation parameters and their optimal selection.
文摘The advantages of a flat-panel X-ray source(FPXS)make it a promising candidate for imaging applications.Accurate imaging-system modeling and projection simulation are critical for analyzing imaging performance and resolving overlapping projection issues in FPXS.The conventional analytical ray-tracing approach is limited by the number of patterns and is not applicable to FPXS-projection calculations.However,the computation time of Monte Carlo(MC)simulation is independent of the size of the patterned arrays in FPXS.This study proposes two high-efficiency MC projection simulators for FPXS:a graphics processing unit(GPU)-based phase-space sampling MC(gPSMC)simulator and GPU-based fluence sampling MC(gFSMC)simulator.The two simulators comprise three components:imaging-system modeling,photon initialization,and physical-interaction simulations in the phantom.Imaging-system modeling was performed by modeling the FPXS,imaging geometry,and detector.The gPSMC simulator samples the initial photons from the phase space,whereas the gFSMC simulator performs photon initialization from the calculated energy spectrum and fluence map.The entire process of photon interaction with the geometry and arrival at the detector was simulated in parallel using multiple GPU kernels,and projections based on the two simulators were calculated.The accuracies of the two simulators were evaluated by comparing them with the conventional analytical ray-tracing approach and acquired projections,and the efficiencies were evaluated by comparing the computation time.The results of simulated and realistic experiments illustrate the accuracy and efficiency of the proposed gPSMC and gFSMC simulators in the projection calculation of various phantoms.
基金Project supported by the National Natural Science Foundation of China(Grant No.52072132).
文摘Recently,there has been a growing prevalence in the utilization of graphdiyne(GDY)in the field of biomedicine,attributed to its distinctive physical structure and chemical properties.Additionally,its biocompatibility has garnered increasing attention.However,there is a lack of research on the biological effects and physical mechanisms of GDYprotein interactions at the molecular scale.In this study,the villin headpiece subdomain(HP35)served as a representative protein model.Molecular dynamics simulations were employed to investigate the interaction process between the HP35 protein and GDY,as well as the structural evolution of the protein.The data presented in our study demonstrate that GDY can rapidly adsorb HP35 protein and induce denaturation to one of the a-helix structures of HP35 protein.This implies a potential cytotoxicity concern of GDY for biological systems.Compared to graphene,GDY induced less disruption to HP35 protein.This can be attributed to the presence of natural triangular vacancies in GDY,which prevents p–p stacking action and the limited interaction of GDY with HP35 protein is not conducive to the expansion of protein structures.These findings unveil the biological effects of GDY at the molecular level and provide valuable insights for the application of GDY in biomedicine.
基金This work was supported by the National Natural Science Foundation of China(No.11575080)the National Natural Science Foundation of Hunan Province,China(No.2022JJ30482)the Hunan Provincial Innovation Foundation for Postgraduates(No.QL20220206).
文摘Accurate measurements of the radon exhalation rate help identify and evaluate radon risk regions in the environment.Among these measurement methods,the closed-loop method is frequently used.However,traditional experiments are insufficient or cannot analyze the radon migration and exhalation patterns at the gas–solid interface in the accumulation chamber.The CFD-based technique was applied to predict the radon concentration distribution in a limited space,allowing radon accumulation and exhalation inside the chamber intuitively and visually.In this study,three radon exhalation rates were defined,and two structural ventilation tubes were designed for the chamber.The consistency of the simulated results with the variation in the radon exhalation rate in a previous experiment or analytical solution was verified.The effects of the vent tube structure and flow rate on the radon uniformity in the chamber;permeability,insertion depth,and flow rate on the radon exhalation rate and the effective diffusion coefficient on back-diffusion were investigated.Based on the results,increasing the inser-tion depth from 1 to 5 cm decreased the effective decay constant by 19.55%,whereas the curve-fitted radon exhalation rate decreased(lower than the initial value)as the deviation from the initial value increased by approximately 7%.Increasing the effective diffusion coefficient from 2.77×10^(-7) to 7.77×10^(-6) m^(2) s^(-1) made the deviation expand from 2.14 to 15.96%.The conclusion is that an increased insertion depth helps reduce leakage in the chamber,subject to notable back-diffusion,and that the closed-loop method is reasonably used for porous media with a low effective diffusion coefficient in view of the back-diffusion effect.The CFD-based simulation is expected to provide guidance for the optimization of the radon exhalation rate measurement method and,thus,the accurate measurement of the radon exhalation rate.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.51775077 and 51909023)。
文摘Shear-thinning fluids have been widely used in microfluidic systems,but their internal flow mechanism is still unclear.Therefore,in this paper,molecular dynamics simulations are used to study the laminar flow of shear-thinning fluid in a microchannel.We validated the feasibility of our simulation method by evaluating the mean square displacement and Reynolds number of the solution layers.The results show that the change rule of the fluid system's velocity profile and interaction energy can reflect the shear-thinning characteristics of the fluids.The velocity profile resembles a top-hat shape,intensifying as the fluid's power law index decreases.The interaction energy between the wall and the fluid decreases gradually with increasing velocity,and a high concentration of non-Newtonian fluid reaches a plateau sooner.Moreover,the velocity profile of the fluid is related to the molecule number density distribution and their values are inversely proportional.By analyzing the radial distribution function,we found that the hydrogen bonds between solute and water molecules weaken with the increase in velocity.This observation offers an explanation for the shear-thinning phenomenon of the non-Newtonian flow from a micro perspective.
基金supported by the National Natural Science Foundation of China(NSFC)(Nos.12025502 and 12341504)。
文摘The circular electron-positron collider(CEPC)is designed to precisely measure the properties of the Higgs boson,study electroweak interactions at the Z-boson peak,and search for new physics beyond the Standard Model.As a component of the 4th conceptual CEPC detector,the drift chamber facilitates the measurement of charged particles.This study implemented a Geant4-based simulation and track reconstruction for the drift chamber.For the simulation,detector construction and response were implemented and added to the CEPC simulation chain.The development of track reconstruction involves track finding using the combinatorial Kalman filter method and track fitting using the tool of GenFit.Using the simulated data,the tracking performance was studied.The results showed that both the reconstruction resolution and tracking efficiency satisfied the requirements of the CEPC experiment.
文摘Difficulties in obtaining component characteristics in the sub-idle state of rotor constrain the simulation capabilities of ground and windmill start-up processes for turbofan engines.This paper proposes a backbone feature method based on conventional characteristics parameters to derive the full-state characteristics of fan.The application of the fan’s full-state characteristics in component-level model of turbofan engine enables zero-speed iterative simulation for ground start-up process and windmill simulation for windmill start-up process,thereby improving the simulation capability of sub-idle state during turbofan engine start-up.
基金supported by the National Natural Science Foundation of China (Grant No.11572090)。
文摘Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced critical load and hardness compared to nc-Ni,where perfect,stair-rod and Shockley dislocations are activated at (111),(111) and (111) slip planes in nt-Ni compared to only SSockley dislocation nucleation at (111) and (111) slip planes of nc-Ni.The nt-Ni exhibits a less significant indentation size effect in comparison with nc-Ni due to the dislocation slips hindrance of the twin boundary.The atomic deformation associated with the indentation size effect is investigated during dislocation transmission.Different from the decreasing partial slips parallel to the indenter surface in nc-Ni with increasing temperature,the temperaturedependent atomic deformation of nt-Ni is closely related to the twin boundary:from the partial slips parallel to the twin boundary (~10 K),to increased confined layer slips and decreased twin migration(300 K–600 K),to decreased confined layer slips and increased dislocation interaction of dislocation pinning and dissociation (900 K–1200 K).Dislocation density and atomic structure types through quantitative analysis are implemented to further reveal the above-mentioned dislocation motion and atomic structure alteration.Our study is helpful for understanding the temperature-dependent plasticity of twin boundary in nanotwinned materials.
