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
To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stabil...To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.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
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
Tearing modes may play an important role in the density limit disruption.The Magnetohydrodynamic(MHD)code CLT with impurity modules is used to study the tearing mode excited and driven by impurity radiation.The impuri...Tearing modes may play an important role in the density limit disruption.The Magnetohydrodynamic(MHD)code CLT with impurity modules is used to study the tearing mode excited and driven by impurity radiation.The impurity radiation can lead to plasma contraction and local enhancement of the current density.When the locally enhanced region of the current density approaches to the resonance surface,the tearing mode can be excited,even if the tearing mode is stable in the initial equilibrium.Through a scan of the initial atomic number(Z)and impurity concentrations,it is found that impurities with different Z values exhibit similar behaviors in the radiation-driven tearing mode.The impurity radiation can drive tearing mode growth through temperature cooling near the resonance surface,and there exists a linear relationship between the temperature perturbation caused by impurity radiation and the linear growth rate of the tearing mode.Additionally,the impurity can promote the growth of magnetic islands through the radiation cooling inside the magnetic island,and there exists a correlation between the initial parameters of impurity and the width of the saturated magnetic island.展开更多
Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents...Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents,a systematic understanding of how fluorination patterns impact electrolyte performance is still lacking.We investigate the effects of fluorination patterns on properties of electrolytes using fluorinated 1,2-diethoxyethane(FDEE)as single solvents.By employing quantum calculations,molecular dynamics simulations,and interpretable machine learning,we establish significant correlations between fluorination patterns and electrolyte properties.Higher fluorination levels enhance FDEE stability but decrease conductivity.The symmetry of fluorination sites is critical for stability and viscosity,while exerting minimal influence on ionic conductivity.FDEEs with highly symmetric fluorination sites exhibit favorable viscosity,stability,and overall electrolyte performance.Conductivity primarily depends on lithium-anion dissociation or association.These findings provide design principles for rational fluoroether electrolyte design,emphasizing the trade-offs between stability,viscosity,and conductivity.Our work underscores the significance of considering fluorination patterns and molecular symmetry in the development of fluoroether-based electrolytes for advanced lithium batteries.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
Shock wave caused by a sudden release of high-energy,such as explosion and blast,usually affects a significant range of areas.The utilization of a uniform fine mesh to capture sharp shock wave and to obtain precise re...Shock wave caused by a sudden release of high-energy,such as explosion and blast,usually affects a significant range of areas.The utilization of a uniform fine mesh to capture sharp shock wave and to obtain precise results is inefficient in terms of computational resource.This is particularly evident when large-scale fluid field simulations are conducted with significant differences in computational domain size.In this work,a variable-domain-size adaptive mesh enlargement(vAME)method is developed based on the proposed adaptive mesh enlargement(AME)method for modeling multi-explosives explosion problems.The vAME method reduces the division of numerous empty areas or unnecessary computational domains by adaptively suspending enlargement operation in one or two directions,rather than in all directions as in AME method.A series of numerical tests via AME and vAME with varying nonintegral enlargement ratios and different mesh numbers are simulated to verify the efficiency and order of accuracy.An estimate of speedup ratio is analyzed for further efficiency comparison.Several large-scale near-ground explosion experiments with single/multiple explosives are performed to analyze the shock wave superposition formed by the incident wave,reflected wave,and Mach wave.Additionally,the vAME method is employed to validate the accuracy,as well as to investigate the performance of the fluid field and shock wave propagation,considering explosive quantities ranging from 1 to 5 while maintaining a constant total mass.The results show a satisfactory correlation between the overpressure versus time curves for experiments and numerical simulations.The vAME method yields a competitive efficiency,increasing the computational speed to 3.0 and approximately 120,000 times in comparison to AME and the fully fine mesh method,respectively.It indicates that the vAME method reduces the computational cost with minimal impact on the results for such large-scale high-energy release problems with significant differences in computational domain size.展开更多
As coal mining depth increases,the combined effects of high stress,mining stress,and fault structures make dynamic impact hazards more frequent.The reproduction of dynamic impact phenomena is basis for studying their ...As coal mining depth increases,the combined effects of high stress,mining stress,and fault structures make dynamic impact hazards more frequent.The reproduction of dynamic impact phenomena is basis for studying their occurrence patterns and control mechanisms.Physical simulation test represents an efficacious methodology.However,there is currently a lack of simulation devices that can effectively simulate two types of dynamic impact phenomena,including high stress and fault slip dynamic impact.To solve aforementioned issues,the physical simulation test system for dynamic impact in deep roadways developed by authors is employed to carry out comparative tests of high stress and fault slip dynamic impact.The phenomena of high stress and fault slip dynamic impact are reproduced successfully.A comparative analysis is conducted on dynamic phenomena,stress evolution,roadway deformation,and support force.The high stress dynamic impact roadway instability mode,which is characterized by the release of high energy accompanied by symmetric damage,and the fault slip dynamic impact roadway instability mode,which is characterized by the propagation of unilateral stress waves accompanied by asymmetric damage,are clarified.On the basis,the differentiated control concepts for different types of dynamic impact in deep roadways are proposed.展开更多
The electro⁃thermal anti/de-icing systems have high heating efficiency and relatively simple structures,marking them as a key development direction for future icing protection.Existing simulation algorithms for electr...The electro⁃thermal anti/de-icing systems have high heating efficiency and relatively simple structures,marking them as a key development direction for future icing protection.Existing simulation algorithms for electrothermal de-icing seldom delve into comprehensive ice accretion-melting-deicing models that account for ice shedding.Therefore,the detachment behavior of ice layers during the heating process requires in-depth research and discussion.This paper physically models the phenomenon of ice shedding,incorporates the detachment behavior of ice layers during heating,improves the existing mathematical model for electro-thermal de-icing calculations,establishes an ice accretion-melting-deicing model for electro-thermal de-icing systems,and conducts numerical simulation,verification and optimization analysis of electro-thermal de-icing considering ice shedding.Through multi-condition de-icing numerical simulations of a specific wing model,it is found that ambient temperature can serve as a factor for adapting the electro heating anti/de-icing strategy to the environment.An optimization of heating heat flux density and heating/cooling time is conducted for the wing de-icing control law under the calculated conditions.The improved electrothermal de-icing model and algorithm developed in this paper provide solid technical support for the design of electrothermal de-icing systems.展开更多
To reduce the spatial simulation error generated by the finite difference method,previous researchers compute the optimal finite-difference weights always by minimizing the error of spatial dispersion relation.However...To reduce the spatial simulation error generated by the finite difference method,previous researchers compute the optimal finite-difference weights always by minimizing the error of spatial dispersion relation.However,we prove that the spatial simulation error of the finite difference method is associated with the dot product of the spatial dispersion relation of the finite-difference weights and the spectrum of the seismic wavefield.Based on the dot product relation,we construct a L_(2) norm cost function to minimize spatial simulation error.For solving this optimization problem,the seismic wavefield infor-mation in wavenumber region is necessary.Nevertheless,the seismic wavefield is generally obtained by costly forward modeling techniques.To reduce the computational cost,we substitute the spectrum of the seismic wavelet for the spectrum of the seismic wavefield,as the seismic wavelet plays a key role in determining the seismic wavefield.In solving the optimization problem,we design an exhaustive search method to obtain the solution of the L_(2) norm optimization problem.After solving the optimization problem,we are able to achieve the finite-difference weights that minimize spatial simulation error.In theoretical error analyses,the finite-difference weights from the proposed method can output more accurate simulation results compared to those from previous optimization algorithms.Furthermore,we validate our method through numerical tests with synthetic models,which encompass homogenous/inhomogeneous media as well as isotropic and anisotropic media.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
To accurately investigate the evolution characteristics and generation mechanism of retained oil,the study analyzed organic-rich lacustrine shale samples from the Paleogene Kongdian Formation in Cangdong Sag,Bohai Bay...To accurately investigate the evolution characteristics and generation mechanism of retained oil,the study analyzed organic-rich lacustrine shale samples from the Paleogene Kongdian Formation in Cangdong Sag,Bohai Bay Basin.This analysis involves Rock-Eval pyrolysis,pyrolysis simulation experiments,Gas Chromatograph Mass Spectrometer(GC-MS),and reactive molecular dynamics simulations(ReaxFF).The results revealed the retained oil primarily consisted of n-alkanes with carbon numbers ranging from C14 to C36.The generation of retained oil occurred through three stages.A slow growth stage of production rate was observed before reaching the peak of oil production in Stage Ⅰ.Stage Ⅱ involved a rapid increase in oil retention,with C12-C17 and C24-C32 serving as the primary components,increasing continuously during the pyrolysis process.The generation process involved the cleavage of weak bonds,including bridging bonds(hydroxyl,oxy,peroxy,imino,amino,and nitro),ether bonds,and acid amides in the first stage(Ro=0.50%-0.75%).The carbon chains in aromatic ring structures with heteroatomic functional groups breaks in the second stage(R_(o)=0.75%-1.20%).In the third stage(R_(o)=1.20%-2.50%),the ring structures underwent ring-opening reactions to synthesize iso-short-chain olefins and radicals,while further breakdown of aliphatic chains occurred.By coupling pyrolysis simu-lation experiments and molecular simulation technology,the evolution characteristics and bond breaking mechanism of retained oil in three stages were revealed,providing a reference for the for-mation and evolution mechanism of retained oil.展开更多
To address the challenges in studying the pore formation and evolution processes,and unclear preservation mechanisms of deep to ultra-deep carbonate rocks,a high-temperature and high-pressure visualization simulation ...To address the challenges in studying the pore formation and evolution processes,and unclear preservation mechanisms of deep to ultra-deep carbonate rocks,a high-temperature and high-pressure visualization simulation experimental device was developed for ultra-deep carbonate reservoirs.Carbonate rock samples from the Sichuan Basin and Tarim Basin were used to simulate the dissolution-precipitation process of deep to ultra-deep carbonate reservoirs in an analogous geological setting.This unit comprises four core modules:an ultra-high temperature,high pressure triaxial stress core holder module(temperature higher than 300°C,pressure higher than 150 MPa),a multi-stage continuous flow module with temperature-pressure regulation,an ultra-high temperature-pressure sapphire window cell and an in-situ high-temperature-pressure fluid property measurement module and real-time ultra-high temperature-pressure permeability detection module.The new experimental device was used for simulation experiment,the geological insights were obtained in three aspects.First,the pore-throat structure of carbonate is controlled by lithology and initial pore-throat structure,and fluid type,concentration and dissolution duration determine the degree of dissolution.The dissolution process exhibits two evolution patterns.The dissolution scale is positively correlated to the temperature and pressure,and the pore-forming peak period aligns well with the hydrocarbon generation peak period.Second,the dissolution potential of dolomite in an open flow system is greater than that of limestone,and secondary dissolved pores formed continuously are controlled by the type and concentration of acidic fluids and the initial physical properties.These pores predominantly distribute along pre-existing pore/fracture zones.Third,in a nearly closed diagenetic system,after the chemical reaction between acidic fluids and carbonate rock reaches saturation and dynamic equilibrium,the pore structure no longer changes,keeping pre-existing pores well-preserved.These findings have important guiding significance for the evaluation of pore-throat structure and development potential of deep to ultra-deep carbonate reservoirs,and the prediction of main controlling factors and distribution of high-quality carbonate reservoirs.展开更多
As the proportion of renewable energy infiltrating the power grid increases,suppressing its randomness and volatility,reducing its impact on the safe operation of the power grid,and improving the level of new energy c...As the proportion of renewable energy infiltrating the power grid increases,suppressing its randomness and volatility,reducing its impact on the safe operation of the power grid,and improving the level of new energy consumption are increasingly important.For these purposes,energy storage stations(ESS)are receiving increasing attention.This article discusses the structure,working principle,and control methods of grid-following and grid-forming energy-storage converters,which are currently commonly used.A simulation analysis was conducted to investigate their dynamic response characteristics.The advantages and disadvantages of two types of energy storage power stations are discussed,and a configuration strategy for hybrid ESS is proposed.This paper presents research on and a simulation analysis of grid-forming and grid-following hybrid energy storage systems considering two types of energy storage according to different capacity scenarios.Finally,a comparative analysis between the systems is presented.A simulation model was established using PSD-BPA(Power System Department-Bonneville Power Administration)to analyze the impact of the capacity ratio of grid-following and grid-forming ESS on their dynamic response characteristics in a hybrid ESS.In addition,a development direction for future ESSs is indicated.展开更多
Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of poros...Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.展开更多
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
文摘To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.
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supported by the National Magnetic Confinement Fusion Energy R&D Program of China (Nos.2019YFE03030004 and 2022YFE03100001)。
文摘Tearing modes may play an important role in the density limit disruption.The Magnetohydrodynamic(MHD)code CLT with impurity modules is used to study the tearing mode excited and driven by impurity radiation.The impurity radiation can lead to plasma contraction and local enhancement of the current density.When the locally enhanced region of the current density approaches to the resonance surface,the tearing mode can be excited,even if the tearing mode is stable in the initial equilibrium.Through a scan of the initial atomic number(Z)and impurity concentrations,it is found that impurities with different Z values exhibit similar behaviors in the radiation-driven tearing mode.The impurity radiation can drive tearing mode growth through temperature cooling near the resonance surface,and there exists a linear relationship between the temperature perturbation caused by impurity radiation and the linear growth rate of the tearing mode.Additionally,the impurity can promote the growth of magnetic islands through the radiation cooling inside the magnetic island,and there exists a correlation between the initial parameters of impurity and the width of the saturated magnetic island.
基金supported by the Major Research Plan of the National Natural Science Foundation of China(92372104)Guangdong Basic and Applied Basic Research Foundation(2022A1515110016)+3 种基金the Recruitment Program of Guangdong(2016ZT06C322)R&D Program of Guangzhou(2023A04J1364)Fundamental Research Funds for the Central Universities(2024ZYGXZR043)TCL Science and Technology Innovation Fund。
文摘Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents,a systematic understanding of how fluorination patterns impact electrolyte performance is still lacking.We investigate the effects of fluorination patterns on properties of electrolytes using fluorinated 1,2-diethoxyethane(FDEE)as single solvents.By employing quantum calculations,molecular dynamics simulations,and interpretable machine learning,we establish significant correlations between fluorination patterns and electrolyte properties.Higher fluorination levels enhance FDEE stability but decrease conductivity.The symmetry of fluorination sites is critical for stability and viscosity,while exerting minimal influence on ionic conductivity.FDEEs with highly symmetric fluorination sites exhibit favorable viscosity,stability,and overall electrolyte performance.Conductivity primarily depends on lithium-anion dissociation or association.These findings provide design principles for rational fluoroether electrolyte design,emphasizing the trade-offs between stability,viscosity,and conductivity.Our work underscores the significance of considering fluorination patterns and molecular symmetry in the development of fluoroether-based electrolytes for advanced lithium batteries.
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supported by the National Natural Science Foundation of China(Grant Nos.12302435 and 12221002)。
文摘Shock wave caused by a sudden release of high-energy,such as explosion and blast,usually affects a significant range of areas.The utilization of a uniform fine mesh to capture sharp shock wave and to obtain precise results is inefficient in terms of computational resource.This is particularly evident when large-scale fluid field simulations are conducted with significant differences in computational domain size.In this work,a variable-domain-size adaptive mesh enlargement(vAME)method is developed based on the proposed adaptive mesh enlargement(AME)method for modeling multi-explosives explosion problems.The vAME method reduces the division of numerous empty areas or unnecessary computational domains by adaptively suspending enlargement operation in one or two directions,rather than in all directions as in AME method.A series of numerical tests via AME and vAME with varying nonintegral enlargement ratios and different mesh numbers are simulated to verify the efficiency and order of accuracy.An estimate of speedup ratio is analyzed for further efficiency comparison.Several large-scale near-ground explosion experiments with single/multiple explosives are performed to analyze the shock wave superposition formed by the incident wave,reflected wave,and Mach wave.Additionally,the vAME method is employed to validate the accuracy,as well as to investigate the performance of the fluid field and shock wave propagation,considering explosive quantities ranging from 1 to 5 while maintaining a constant total mass.The results show a satisfactory correlation between the overpressure versus time curves for experiments and numerical simulations.The vAME method yields a competitive efficiency,increasing the computational speed to 3.0 and approximately 120,000 times in comparison to AME and the fully fine mesh method,respectively.It indicates that the vAME method reduces the computational cost with minimal impact on the results for such large-scale high-energy release problems with significant differences in computational domain size.
基金supported by the National Natural Science Foundation of China(Nos.U24A2088,42177130,42277174,and 42477166).
文摘As coal mining depth increases,the combined effects of high stress,mining stress,and fault structures make dynamic impact hazards more frequent.The reproduction of dynamic impact phenomena is basis for studying their occurrence patterns and control mechanisms.Physical simulation test represents an efficacious methodology.However,there is currently a lack of simulation devices that can effectively simulate two types of dynamic impact phenomena,including high stress and fault slip dynamic impact.To solve aforementioned issues,the physical simulation test system for dynamic impact in deep roadways developed by authors is employed to carry out comparative tests of high stress and fault slip dynamic impact.The phenomena of high stress and fault slip dynamic impact are reproduced successfully.A comparative analysis is conducted on dynamic phenomena,stress evolution,roadway deformation,and support force.The high stress dynamic impact roadway instability mode,which is characterized by the release of high energy accompanied by symmetric damage,and the fault slip dynamic impact roadway instability mode,which is characterized by the propagation of unilateral stress waves accompanied by asymmetric damage,are clarified.On the basis,the differentiated control concepts for different types of dynamic impact in deep roadways are proposed.
基金supported by the National Natural Science Foundation of China(No.52272428)。
文摘The electro⁃thermal anti/de-icing systems have high heating efficiency and relatively simple structures,marking them as a key development direction for future icing protection.Existing simulation algorithms for electrothermal de-icing seldom delve into comprehensive ice accretion-melting-deicing models that account for ice shedding.Therefore,the detachment behavior of ice layers during the heating process requires in-depth research and discussion.This paper physically models the phenomenon of ice shedding,incorporates the detachment behavior of ice layers during heating,improves the existing mathematical model for electro-thermal de-icing calculations,establishes an ice accretion-melting-deicing model for electro-thermal de-icing systems,and conducts numerical simulation,verification and optimization analysis of electro-thermal de-icing considering ice shedding.Through multi-condition de-icing numerical simulations of a specific wing model,it is found that ambient temperature can serve as a factor for adapting the electro heating anti/de-icing strategy to the environment.An optimization of heating heat flux density and heating/cooling time is conducted for the wing de-icing control law under the calculated conditions.The improved electrothermal de-icing model and algorithm developed in this paper provide solid technical support for the design of electrothermal de-icing systems.
基金supported by the Marine S&T Fund of Shandong Province for Pilot National Laboratory for Marine Science and Technology(No.2021QNLM020001)the Major Scientific and Technological Projects of Shandong Energy Group(No.SNKJ2022A06-R23)+1 种基金the Funds of Creative Research Groups of China(No.41821002)the Major Scientific and Technological Projects of CNPC(No.ZD2019-183-003).
文摘To reduce the spatial simulation error generated by the finite difference method,previous researchers compute the optimal finite-difference weights always by minimizing the error of spatial dispersion relation.However,we prove that the spatial simulation error of the finite difference method is associated with the dot product of the spatial dispersion relation of the finite-difference weights and the spectrum of the seismic wavefield.Based on the dot product relation,we construct a L_(2) norm cost function to minimize spatial simulation error.For solving this optimization problem,the seismic wavefield infor-mation in wavenumber region is necessary.Nevertheless,the seismic wavefield is generally obtained by costly forward modeling techniques.To reduce the computational cost,we substitute the spectrum of the seismic wavelet for the spectrum of the seismic wavefield,as the seismic wavelet plays a key role in determining the seismic wavefield.In solving the optimization problem,we design an exhaustive search method to obtain the solution of the L_(2) norm optimization problem.After solving the optimization problem,we are able to achieve the finite-difference weights that minimize spatial simulation error.In theoretical error analyses,the finite-difference weights from the proposed method can output more accurate simulation results compared to those from previous optimization algorithms.Furthermore,we validate our method through numerical tests with synthetic models,which encompass homogenous/inhomogeneous media as well as isotropic and anisotropic media.
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financially supported by the National Natural Science Foundation of China (Grant No. 42072150)
文摘To accurately investigate the evolution characteristics and generation mechanism of retained oil,the study analyzed organic-rich lacustrine shale samples from the Paleogene Kongdian Formation in Cangdong Sag,Bohai Bay Basin.This analysis involves Rock-Eval pyrolysis,pyrolysis simulation experiments,Gas Chromatograph Mass Spectrometer(GC-MS),and reactive molecular dynamics simulations(ReaxFF).The results revealed the retained oil primarily consisted of n-alkanes with carbon numbers ranging from C14 to C36.The generation of retained oil occurred through three stages.A slow growth stage of production rate was observed before reaching the peak of oil production in Stage Ⅰ.Stage Ⅱ involved a rapid increase in oil retention,with C12-C17 and C24-C32 serving as the primary components,increasing continuously during the pyrolysis process.The generation process involved the cleavage of weak bonds,including bridging bonds(hydroxyl,oxy,peroxy,imino,amino,and nitro),ether bonds,and acid amides in the first stage(Ro=0.50%-0.75%).The carbon chains in aromatic ring structures with heteroatomic functional groups breaks in the second stage(R_(o)=0.75%-1.20%).In the third stage(R_(o)=1.20%-2.50%),the ring structures underwent ring-opening reactions to synthesize iso-short-chain olefins and radicals,while further breakdown of aliphatic chains occurred.By coupling pyrolysis simu-lation experiments and molecular simulation technology,the evolution characteristics and bond breaking mechanism of retained oil in three stages were revealed,providing a reference for the for-mation and evolution mechanism of retained oil.
基金Supported by the Joint Fund for Enterprise Innovation and Development of the National Natural Science Foundation of China(U23B20154)General Program of the National Natural Science Foundation of China(42372169)。
文摘To address the challenges in studying the pore formation and evolution processes,and unclear preservation mechanisms of deep to ultra-deep carbonate rocks,a high-temperature and high-pressure visualization simulation experimental device was developed for ultra-deep carbonate reservoirs.Carbonate rock samples from the Sichuan Basin and Tarim Basin were used to simulate the dissolution-precipitation process of deep to ultra-deep carbonate reservoirs in an analogous geological setting.This unit comprises four core modules:an ultra-high temperature,high pressure triaxial stress core holder module(temperature higher than 300°C,pressure higher than 150 MPa),a multi-stage continuous flow module with temperature-pressure regulation,an ultra-high temperature-pressure sapphire window cell and an in-situ high-temperature-pressure fluid property measurement module and real-time ultra-high temperature-pressure permeability detection module.The new experimental device was used for simulation experiment,the geological insights were obtained in three aspects.First,the pore-throat structure of carbonate is controlled by lithology and initial pore-throat structure,and fluid type,concentration and dissolution duration determine the degree of dissolution.The dissolution process exhibits two evolution patterns.The dissolution scale is positively correlated to the temperature and pressure,and the pore-forming peak period aligns well with the hydrocarbon generation peak period.Second,the dissolution potential of dolomite in an open flow system is greater than that of limestone,and secondary dissolved pores formed continuously are controlled by the type and concentration of acidic fluids and the initial physical properties.These pores predominantly distribute along pre-existing pore/fracture zones.Third,in a nearly closed diagenetic system,after the chemical reaction between acidic fluids and carbonate rock reaches saturation and dynamic equilibrium,the pore structure no longer changes,keeping pre-existing pores well-preserved.These findings have important guiding significance for the evaluation of pore-throat structure and development potential of deep to ultra-deep carbonate reservoirs,and the prediction of main controlling factors and distribution of high-quality carbonate reservoirs.
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.
