The dimensionality of quantum materials strongly affects their physical properties.Although many emergent phenomena,such as charge-density wave and Luttinger liquid behavior,are well understood in one-dimensional(1D)s...The dimensionality of quantum materials strongly affects their physical properties.Although many emergent phenomena,such as charge-density wave and Luttinger liquid behavior,are well understood in one-dimensional(1D)systems,the generalization to explore them in higher dimensional systems is still a challenging task.In this study,we aim to bridge this gap by systematically investigating the crystal and electronic structures of molybdenum-oxide family compounds,where the contexture of 1D chains facilitates rich emergent properties.While the quasi-1D chains in these materials share general similarities,such as the motifs made up of MoO_(6)octahedrons,they exhibit vast complexity and remarkable tunability.We disassemble the 1D chains in molybdenum oxides with different dimensions and construct effective models to excellently fit their low-energy electronic structures obtained by ab initio calculations.Furthermore,we discuss the implications of such chains on other physical properties of the materials and the practical significance of the effective models.Our work establishes the molybdenum oxides as simple and tunable model systems for studying and manipulating the dimensionality in quantum systems.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
By performing one-dimensional （l-D） hybrid simulations, we analyze in detail the parametric instabilities of the Alfv^n waves with a spectrum in a low beta plasma. The parametric instabilities experience two stages....By performing one-dimensional （l-D） hybrid simulations, we analyze in detail the parametric instabilities of the Alfv^n waves with a spectrum in a low beta plasma. The parametric instabilities experience two stages. In the first stage, the density modes are excited and immediately couple with the pump Alfv6n waves. In the second stage, each pump Alfv^n wave decays into a density mode and a daughter Alfv6n mode similar to the monochromatic cases. Ftlrthermore, the proton velocity beam will also be formed after the saturation of the parametric instabilities. When the plasma beta is high, the parametric decay in the second stage will be strongly suppressed.展开更多
Although train modeling research is vast, most available simulation tools are confined to city-or trip-scale analysis, primarily offering micro-level simulations of network segments. This paper addresses this void by ...Although train modeling research is vast, most available simulation tools are confined to city-or trip-scale analysis, primarily offering micro-level simulations of network segments. This paper addresses this void by developing the Ne Train Sim simulator for heavy long-haul freight trains on a network of multiple intersecting tracks. The main objective of this simulator is to enable a comprehensive analysis of energy consumption and the associated carbon footprint for the entire train system. Four case studies were conducted to demonstrate the simulator's performance. The first case study validates the model by comparing Ne Train Sim output to empirical trajectory data. The results demonstrate that the simulated trajectory is precise enough to estimate the train energy consumption and carbon dioxide emissions. The second application demonstrates the train-following model considering six trains following each other. The results showcase the model ability to maintain safefollowing distances between successive trains. The next study highlights the simulator's ability to resolve train conflicts for different scenarios. Finally, the suitability of the Ne Train Sim for modeling realistic railroad networks is verified through the modeling of the entire US network and comparing alternative powertrains on the fleet energy consumption.展开更多
Sloshing experiment is crucial to determine the reaction performance of regeneration columns on an offshore floating platform.A novel type of column motion simulating device and a Marine Predator Algorithm-based Slidi...Sloshing experiment is crucial to determine the reaction performance of regeneration columns on an offshore floating platform.A novel type of column motion simulating device and a Marine Predator Algorithm-based Sliding Mode Controller(MPA-SMC)are proposed for such sloshing experiments.The simulator consists of a Stewart platform and a steel framework.The Stewart platform is located at the column's center of gravity(CoG)and supported by the steel framework.The platform's hydraulic servo system is controlled by a sliding mode controller with parameters optimized by MPA to improve robustness and precision.A numerical sloshing experiment is conducted using the proposed device and controller.The results show that the novel motion simulator has lower torque during the column sloshes,and the proposed controller performs better than a well-tuned PID controller in terms of target tracking precision and anti-interference capability.展开更多
A critical challenge of any blast simulation facility is in producing the widest possible pressure-impulse range for matching against equivalent high-explosive events.Shock tubes and blast simulators are often constra...A critical challenge of any blast simulation facility is in producing the widest possible pressure-impulse range for matching against equivalent high-explosive events.Shock tubes and blast simulators are often constrained with the lack of effective ways to control blast wave profiles and as a result have a limited performance range.Some wave shaping techniques employed in some facilities are reviewed but often necessitate extensive geometric modifications,inadvertently cause flow anomalies,and/or are only applicable under very specific configurations.This paper investigates controlled venting as an expedient way for waveforms to be tuned without requiring extensive modifications to the driver or existing geometry and could be widely applied by existing and future blast simulation and shock tube facilities.The use of controlled venting is demonstrated experimentally using the Advanced Blast Simulator(shock tube)at the Australian National Facility of Physical Blast Simulation and via numerical flow simulations with Computational Fluid Dynamics.Controlled venting is determined as an effective method for mitigating the impact of re-reflected waves within the blast simulator.This control method also allows for the adjustment of parameters such as tuning the peak overpressure,the positive phase duration,and modifying the magnitude of the negative phase and the secondary shock of the blast waves.This paper is concluded with an illustration of the potential expanded performance range of the Australian blast simulation facility when controlled venting for blast waveform tailoring as presented in this paper is applied.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
The impedance of a solid state active phased array antenna varing with frequency and beam scanning scanning angle be matched with the solid state active matching network (SSAMN). In order to adjust and measure the rad...The impedance of a solid state active phased array antenna varing with frequency and beam scanning scanning angle be matched with the solid state active matching network (SSAMN). In order to adjust and measure the radar conveniently and Securely, it is necessary for the impedance of the simulator of the phased array antennas to be optimized.Having selected the PIN dilde controlling circuits and the circuit parameters optimized,the simulator circuit is determined through numerical computation The experiment is given in support of the simulation.展开更多
文摘The dimensionality of quantum materials strongly affects their physical properties.Although many emergent phenomena,such as charge-density wave and Luttinger liquid behavior,are well understood in one-dimensional(1D)systems,the generalization to explore them in higher dimensional systems is still a challenging task.In this study,we aim to bridge this gap by systematically investigating the crystal and electronic structures of molybdenum-oxide family compounds,where the contexture of 1D chains facilitates rich emergent properties.While the quasi-1D chains in these materials share general similarities,such as the motifs made up of MoO_(6)octahedrons,they exhibit vast complexity and remarkable tunability.We disassemble the 1D chains in molybdenum oxides with different dimensions and construct effective models to excellently fit their low-energy electronic structures obtained by ab initio calculations.Furthermore,we discuss the implications of such chains on other physical properties of the materials and the practical significance of the effective models.Our work establishes the molybdenum oxides as simple and tunable model systems for studying and manipulating the dimensionality in quantum systems.
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Supported by the National Natural Science Foundation of China under Grant Nos 41331067,41474125,41274144,41174124 and 41121003the National Basic Research Program of China under Grant Nos 2013CBA01503 and 2012CB825602the Key Research Program of Chinese Academy of Sciences under Grant No KZZD-EW-01-4
文摘By performing one-dimensional （l-D） hybrid simulations, we analyze in detail the parametric instabilities of the Alfv^n waves with a spectrum in a low beta plasma. The parametric instabilities experience two stages. In the first stage, the density modes are excited and immediately couple with the pump Alfv6n waves. In the second stage, each pump Alfv^n wave decays into a density mode and a daughter Alfv6n mode similar to the monochromatic cases. Ftlrthermore, the proton velocity beam will also be formed after the saturation of the parametric instabilities. When the plasma beta is high, the parametric decay in the second stage will be strongly suppressed.
基金funded in part by the Advanced Research Projects AgencyEnergy (ARPA-E), U.S. Department of Energy, under award number DE-AR0001471。
文摘Although train modeling research is vast, most available simulation tools are confined to city-or trip-scale analysis, primarily offering micro-level simulations of network segments. This paper addresses this void by developing the Ne Train Sim simulator for heavy long-haul freight trains on a network of multiple intersecting tracks. The main objective of this simulator is to enable a comprehensive analysis of energy consumption and the associated carbon footprint for the entire train system. Four case studies were conducted to demonstrate the simulator's performance. The first case study validates the model by comparing Ne Train Sim output to empirical trajectory data. The results demonstrate that the simulated trajectory is precise enough to estimate the train energy consumption and carbon dioxide emissions. The second application demonstrates the train-following model considering six trains following each other. The results showcase the model ability to maintain safefollowing distances between successive trains. The next study highlights the simulator's ability to resolve train conflicts for different scenarios. Finally, the suitability of the Ne Train Sim for modeling realistic railroad networks is verified through the modeling of the entire US network and comparing alternative powertrains on the fleet energy consumption.
文摘Sloshing experiment is crucial to determine the reaction performance of regeneration columns on an offshore floating platform.A novel type of column motion simulating device and a Marine Predator Algorithm-based Sliding Mode Controller(MPA-SMC)are proposed for such sloshing experiments.The simulator consists of a Stewart platform and a steel framework.The Stewart platform is located at the column's center of gravity(CoG)and supported by the steel framework.The platform's hydraulic servo system is controlled by a sliding mode controller with parameters optimized by MPA to improve robustness and precision.A numerical sloshing experiment is conducted using the proposed device and controller.The results show that the novel motion simulator has lower torque during the column sloshes,and the proposed controller performs better than a well-tuned PID controller in terms of target tracking precision and anti-interference capability.
基金funded partially by the Australian Government through the Australian Research Council’s Linkage Infrastructure,Equipment and Facilities (LIEF)funding scheme (LE130100133)。
文摘A critical challenge of any blast simulation facility is in producing the widest possible pressure-impulse range for matching against equivalent high-explosive events.Shock tubes and blast simulators are often constrained with the lack of effective ways to control blast wave profiles and as a result have a limited performance range.Some wave shaping techniques employed in some facilities are reviewed but often necessitate extensive geometric modifications,inadvertently cause flow anomalies,and/or are only applicable under very specific configurations.This paper investigates controlled venting as an expedient way for waveforms to be tuned without requiring extensive modifications to the driver or existing geometry and could be widely applied by existing and future blast simulation and shock tube facilities.The use of controlled venting is demonstrated experimentally using the Advanced Blast Simulator(shock tube)at the Australian National Facility of Physical Blast Simulation and via numerical flow simulations with Computational Fluid Dynamics.Controlled venting is determined as an effective method for mitigating the impact of re-reflected waves within the blast simulator.This control method also allows for the adjustment of parameters such as tuning the peak overpressure,the positive phase duration,and modifying the magnitude of the negative phase and the secondary shock of the blast waves.This paper is concluded with an illustration of the potential expanded performance range of the Australian blast simulation facility when controlled venting for blast waveform tailoring as presented in this paper is applied.
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
基金Project supported by the Scientific Research Project of China Three Gorges Corporation(Grant No.202203092)。
文摘Solar Design(https://solardesign.cn/)is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells,as well as emerging high-efficiency solar cells such as organic,perovskite,and tandem cells.The platform offers user-updatable libraries of basic photovoltaic materials and devices,device-level multi-physics simulations involving optical–electrical–thermal interactions,and circuit-level compact model simulations based on detailed balance theory.Employing internationally advanced numerical methods,the platform accurately,rapidly,and efficiently solves optical absorption,electrical transport,and compact circuit models.It achieves multi-level photovoltaic simulation technology from“materials to devices to circuits”with fully independent intellectual property rights.Compared to commercial softwares,the platform achieves high accuracy and improves speed by more than an order of magnitude.Additionally,it can simulate unique electrical transport processes in emerging solar cells,such as quantum tunneling,exciton dissociation,and ion migration.
基金Project supported by the National MCF Energy Research and Development Program of China(Grant No.2018YFE0308101)the National Key Research and Development Program of China(Grant No.2018YFB0704000)+1 种基金the Suqian Science and Technology Program(Grant No.K202337)the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(Grant No.23KJD490001).
文摘Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.
基金supported by the Science and Technology Project of State Grid Corporation of China(5419-202199552A-0-5-ZN).
文摘Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation structures.However,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental observations.Although some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been limited.Our CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization description.Previous empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization effects.Building on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile electrolytes.Our experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation structures.This work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.
基金Project supported by the Xi’an Science and Technology Plan Project of Shaanxi Province of China(Grant No.23GXFW0086).
文摘The effects of temperature and Re content on the mechanical properties,dislocation morphology,and deformation mechanism of γ-γ′phases nickel-based single crystal superalloys are investigated by using the molecular dynamics method through the model of γ-γ′phases containing hole defect.The addition of Re makes the dislocation distribution tend towards the γ phase.The higher the Re content,the earlier theγphase yields,while the γ′phase yields later.Dislocation bends under the combined action of the applied force and the resistance of the Re atoms to form a bend point.The Re atoms are located at the bend points and strengthen the alloy by fixing the dislocation and preventing it from cutting the γ′phase.Dislocations nucleate first in the γ phase,causing theγphase to deform plastically before the γ′phase.As the strain increases,the dislocation length first remains unchanged,then increases rapidly,and finally fluctuates and changes.The dislocation lengths in the γ phase are larger than those in the γ′phase at different temperatures.The dislocation length shows a decreasing tendency with the increase of the temperature.Temperature can affect movement of the dislocation,and superalloys have different plastic deformation mechanisms at low,medium and high temperatures.
基金supported by Key Research&Development Program of Jiangsu Province in China(BE2020693)Major Project of Science and Technology of Anhui Province(201903a06020010)+1 种基金Joint Key Project of Science and Technology Innovation of Yangtze River Delta in Anhui Province(202004g01020009)the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)。
文摘In this work,one-step growth models using hyperspectral imaging(HSI)(400-1000 nm)were successfully developed in order to estimate the microbial loads,minimum growth temperature(T_(min))and maximum specific growth rate(μ_(max))of Brochothrix thermosphacta in chilled beef at isothermal temperatures(4-25℃).Three different methods were compared for model development,particularly using(Model Ⅰ)the predicted microbial loads from partial least squares regression of the whole spectral variables;(Model Ⅱ)the selected spectral variables related to microbial loads;and(Model Ⅲ)the first principal scores of HSI spectra by principal component analysis.Consequently,Model Ⅰ showed the best ability to predict the microbial loads of B.thermosphacta,with the coefficient of determination(R_(v)^(2))and root mean square error in internal validation(RMSEV)of 0.921 and 0.498(lg(CFU/g)).The T_(min)(-12.32℃)andμmax can be well estimated with R^(2) and root mean square error(RMSE)of 0.971 and 0.276(lg(CFU/g)),respectively.The upward trend ofμmax with temperature was similar to that of the plate count method.HSI technique thus can be used as a simple method for one-step growth simulation of B.thermosphacta in chilled beef during storage.
基金Project supported by the National Natural Science Foundation of China (Grant No. 52271105)。
文摘Uranium–molybdenum(U–Mo) alloys are critical for nuclear power generation and propulsion because of their superior thermal conductivity, irradiation stability, and anti-swelling properties. This study explores the plastic deformation mechanisms of γ-phase U–Mo alloys using molecular dynamics(MD) simulations. In the slip model, the generalized stacking fault energy(GSFE) and the modified Peierls–Nabarro(P–N) model are used to determine the competitive relationships among different slip systems. In the twinning model, the generalized plane fault energy(GPFE) is assessed to evaluate the competition between slip and twinning. The findings reveal that among the three slip systems, the {110}<111>slip system is preferentially activated, while in the {112}<111> system, twinning is favored over slip, as confirmed by MD tensile simulations conducted in various directions. Additionally, the impact of Mo content on deformation behavior is emphasized. Insights are provided for optimizing process conditions to avoid γ → α′′ transitions, thereby maintaining a higher proportion of γ-phase U–Mo alloys for practical applications.
文摘The impedance of a solid state active phased array antenna varing with frequency and beam scanning scanning angle be matched with the solid state active matching network (SSAMN). In order to adjust and measure the radar conveniently and Securely, it is necessary for the impedance of the simulator of the phased array antennas to be optimized.Having selected the PIN dilde controlling circuits and the circuit parameters optimized,the simulator circuit is determined through numerical computation The experiment is given in support of the simulation.
