The ground-based experimental tests are crucial to verify the related technologies of the drag-free satellite.This work presents a design method of the ground simulator testbed for emulating the planar dynamics of the...The ground-based experimental tests are crucial to verify the related technologies of the drag-free satellite.This work presents a design method of the ground simulator testbed for emulating the planar dynamics of the space drag-free systems.In this paper,the planar dynamic characteristics of the drag-free satellite with double test masses are analyzed and nondimensionalized.A simulator vehicle composed of an air bearing testbed and two inverted pendulums is devised on the basic of equivalent mass and equivalent stiffness proposed firstly in this paper.And the dynamic model of the simulator equivalent to the sensitive axis motion of the test mass and the planar motion of the satellite is derived from the Euler-Lagrange method.Then,the dynamic equivalence conditions between the space prototype system and the ground model system are derived from Pi theorem.To satisfy these conditions,the scaling laws of two systems and requirements for the inverted pendulum are put forward.Besides,the corresponding control scaling laws and a closed-loop control strategy are deduced and applied to establishing the numerical simulation experiments of underactuated system.Subsequently,the comparative simulation results demonstrate the similarity of dynamical behavior between the scaled-down ground model and the space prototype.As a result,the rationality and effectiveness of the design method are proved,facilitating the ground simulation of future gravitational wave detection satellites.展开更多
The tangentially fired utility boiler furnace is divided into several sections. The dynamic mathematical models for each section are presented. In the combustion zone, three dimensional model is used, while for the up...The tangentially fired utility boiler furnace is divided into several sections. The dynamic mathematical models for each section are presented. In the combustion zone, three dimensional model is used, while for the upper sections, lumped parameter model is used instead. With the combination of different models, we can get detailed distributions of gas velocity, temperature, chemical species, heat flux, etc. in the furnace, but with less CPU time. The radiation through the interfaces of each section is cons...展开更多
In this study,we focused on a novel parallel mechanism for utilizing the motion simulator of a high-speed boat(HSB).First,we expressed the real behavior of the HSB based on a seakeeping trial.For this purpose,we recor...In this study,we focused on a novel parallel mechanism for utilizing the motion simulator of a high-speed boat(HSB).First,we expressed the real behavior of the HSB based on a seakeeping trial.For this purpose,we recorded the motion parameters of the HSB by gyroscope and accelerometer sensors,while using a special data acquisition technique.Additionally,a Chebychev highpass filter was applied as a noise filter to the accelerometer sensor.Then,a novel 3 degrees of freedom(DoF)parallel mechanism(1T2R)with prismatic actuators is proposed and analyses were performed on its inverse kinematics,velocity,and acceleration.Finally,the inverse dynamic analysis is presented by the principle of virtual work,and the validation of the analytical equations was compared by the ADAMS simulation software package.Additionally,according to the recorded experimental data of the HSB,the feasibility of the proposed novel parallel mechanism motion simulator of the HSB,as well as the necessity of using of the washout filters,was explored.展开更多
Based on the dynamical characteristic parameters of the real vehicle, the modehng approach ancl procedure of dynamics of vehicles are expatiated. The layout of vehicle dynamics is proposed, and the sub-models of the d...Based on the dynamical characteristic parameters of the real vehicle, the modehng approach ancl procedure of dynamics of vehicles are expatiated. The layout of vehicle dynamics is proposed, and the sub-models of the diesel engine, drivetrain system and vehicle multi-body dynamics are introduced. Finally, the running characteristic data of the virtual and real vehicles are compared, which shows that the dynamics model is similar closely to the real vehicle system.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 application of a novel Automatic Dynamic Simulator of Fouling (ADSF) to evaluate the effectiveness of ion-rod water treater is reported.The effects of some parameters of the water treater were studied with an ADSF...The application of a novel Automatic Dynamic Simulator of Fouling (ADSF) to evaluate the effectiveness of ion-rod water treater is reported.The effects of some parameters of the water treater were studied with an ADSF made according to patented technology, and orthogonal experimental design was adopted with the use of artificial hard water.Experimental results validated that the ion-rod water treater could mitigate fouling,and the anti-fouling efficiency varies with the test conditions.The anti-fouling efficiency of treater increased with the increase of flow velocity in the range of 0.8—1.2 m·s -1 and output voltage in the range of 7500—15000 V.The efficiency weat up initially, and then went down with the increase in hardness.The rough surface of ion-rod was superior to the smooth one.The order of influence on treater performance with respect to these factors was as follows: water hardness, roughness of surface, flow velocity and output voltage.The research also provided a guide to improving the performance of ion-rod water treater.展开更多
The conformational and dynamical properties of a long semi-flexible active polymer chain confined in a circular cavity are studied by using Langevin dynamics simulation method.Results show that the steady radius of gy...The conformational and dynamical properties of a long semi-flexible active polymer chain confined in a circular cavity are studied by using Langevin dynamics simulation method.Results show that the steady radius of gyration of the polymer decreases monotonically with increasing the active force.Interestingly,the polymer forms stable compact spiral with directional rotation at the steady state when the active force is large.Both the radius of gyration and the angular velocity of the spiral are nearly independent of the cavity size,but show scaling relations with the active force and the polymer length.It is further found that the formation of the stable compact spiral in most cases is a two-step relaxation process,where the polymer first forms a metastable swelling quasi spiral and then transforms into the stable compacted spiral near the wall of the cavity.The relaxation time is mainly determined by the transformation of the swelling quasi spiral,and shows remarkable dependence on the size of the cavity.Specially,when the circumference of the circular is nearly equivalent to the polymer length,it is difficult for the polymer to form the compacted spiral,leading to a large relaxation time.The underlying mechanism of the formation of the compacted spiral is revealed.展开更多
Molecular dynamics simulations were performed to investigate the sliding dynamics of a small charged ring chain along rigid cyclic diblock polyelectrolyte in catenane immersed in salt solution.We found that both the m...Molecular dynamics simulations were performed to investigate the sliding dynamics of a small charged ring chain along rigid cyclic diblock polyelectrolyte in catenane immersed in salt solution.We found that both the mean-square displacement g_(3)(t)and diffusion coefficient D of ring are influenced by the salt type,electrostatic interaction strength A and salt concentration cs.D first decreases and then increases as A increases when Ais not large.At large A,D decreases with an increase in A owing to the polyelectrolyte charge reversal caused by the aggregation of ions near it.Meanwhile,g_(3)(t)exhibited intermediate oscillating behavior at moderate A in monovalent cation salt solution.The sliding dynamics of ring can be attributed to the free energy landscape for diffusion.According to the potential of mean force(PMF)of ring chain,we found that our simulation results agreed well with the theoretical results of Lifson-Jackson formula.This study can provide a practical model for the diffusion of charged particles in different dielectric and periodic media,and provides a new perspective for regulating the sliding dynamics of mechanically interlocked molecules in electrolyte solutions.展开更多
The high-speed winding spindle employs a flexible support system incorporating rubber O-rings.By precisely configuring the structural parameters and the number of the O-rings,the spindle can stably surpass its critica...The high-speed winding spindle employs a flexible support system incorporating rubber O-rings.By precisely configuring the structural parameters and the number of the O-rings,the spindle can stably surpass its critical speed points and maintain operational stability across the entire working speed range.However,the support stiffness and damping of rubber O-rings exhibit significant nonlinear frequency dependence.Conventional experimental methods for deriving equivalent stiffness and damping,based on the principle of the forced non-resonance method,require fabricating custom setups for each O-ring specification and conducting vibration tests at varying frequencies,resulting in low efficiency and high costs.This study proposes a hybrid simulation-experimental method for dynamic parameter identification.Firstly,the frequency-dependent dynamic parameters of a specific O-ring support system are experimentally obtained.Subsequently,a corresponding parametric finite element model is established to simulate and solve the equivalent elastic modulus and equivalent stiffness-damping coefficient of this O-ring support system.Ultimately,after iterative simulation,the simulated and experimental results achieve a 99.7%agreement.The parametric finite element model developed herein can directly simulate and inversely estimate frequency-dependent dynamic parameters for O-rings of different specifications but identical elastic modulus.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
In this study,four types of spiral fins with varying parameters were mounted on an upstream cylinder,and the effects of spiral fins on the vibration response of heat exchange tubes and the vortex structure in cross fl...In this study,four types of spiral fins with varying parameters were mounted on an upstream cylinder,and the effects of spiral fins on the vibration response of heat exchange tubes and the vortex structure in cross flow were studied through experiments and numerical simulations.The results indicate a strong dependency of the cylinder's vibration response on the fin parameters.The results indicate that the vibration response and wake structure of the cylinder are significantly influenced by the parameters of the fins.The introduction of a finned cylinder affects both its own vibration amplitude and frequency,as well as the downstream cylinder.The amplitudes of finned cylinders Ⅰ and Ⅲ are reduced by 57.8% and 59.9%,respectively,compared to the bare cylinder.This reduction helps to restrain vibration and diminishes the amplitudes of the downstream cylinder.Although finned cylinder Ⅱ slightly decreases its own vibration,it increases the amplitude of the downstream cylinder by 13.7%.The mean drag coefficient and the root mean square of the lift coefficient of the finned cylinder are higher than those of the bare cylinder when the finned cylinder is positioned upstream.Smaller pitch and larger equivalent diameter will lead to increased drag,resulting in enhanced vortex shedding in the wake,which amplifies the vibrations of the cylinder in that wake.The downstream of finned cylinder Ⅱ has the widest wake and higher vortex strength,and the dynamic load and vibration of the downstream cylinder are increased.The vortex intensity decays faster in the wake of finned cylinder Ⅲ,and the vibration of the downstream cylinder is weaker.展开更多
Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar cells.However,it is difficult to realize the efficient design of BaF_(2...Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar cells.However,it is difficult to realize the efficient design of BaF_(2):Eu^(2+)doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation method.BaF_(2):Eu^(2+)doped fluorosilicate glassceramics with high transparency,and high photoluminescence(PL)performance were predicted,designed and prepared via molecular dynamics(MD)simulation method.By MD simulation prediction,self-organized nanocrystallization was realized to inhibit the abnormal growth of nanocrystals due to[AlO_(4)]tetrahedra formed in the fluoride-oxide interface.The introduction of NaF reduces the effective phonon energy of the glass because Na+will prompt Al^(3+)to migrate from the fluoride phase to the silicate phase and interface.The local environment of Eu^(2+)is optimized by predicting the doping concentration of EuF_(3) and 2 mol%EuF3 is the best concentration in this work.Glass-ceramics sample GC2Eu as spectral conversion layer was successfully applied on organic solar cells to obtain more available visible phonons with a high photoelectric conversion efficiency(PCE).This work confirms the guidance of molecular dynamics simulation methods for fluorosilicate glasses design.展开更多
In the production process of silicone sealant,mineral oil is used to replace methyl silicone oil plasticizer in silicone sealant to reduce costs and increase efficiency.However,the silicone sealant content in mineral ...In the production process of silicone sealant,mineral oil is used to replace methyl silicone oil plasticizer in silicone sealant to reduce costs and increase efficiency.However,the silicone sealant content in mineral oil is prone to premature aging,which significantly reduces the mechanical properties of the silicone sealant and severely affects its service life.At the same time,there are few reports on the simulation research of the performance of silicone sealant.In this study,three mixed system models of crosslinking silicone sealant/plasticizer are constructed by the molecular dynamics simulationmethod,and the effect of three influencing factors,namely,crosslinking degree of silicone sealant,plasticizer content and external temperature on the mechanical properties of silicone sealant system is analyzed.The results show that at room temperature,the mechanical properties of the silicone sealant system are enhanced with the increase of its crosslinking degree;At a high crosslinking degree,with the increase of plasticizer content,themechanical properties of the silicone sealant system show an overall decreasing trend.When the methyl silicone oil in the range of 20%,themechanical properties of the silicone sealant appeared tobe a small degree of enhancement;As the temperature increases,the doped mineral oil mechanical properties of silicone sealant declined significantly,while doped with methyl silicone oil silicone sealant and doped with double-ended vinyl silicone oil silicone sealant mechanical properties have better heat resistance.It will provide scientific theoretical guidance for improving and predicting the mechanical properties of silicone sealant.展开更多
Stimuli-responsive polymers capable of rapidly altering their chain conformation in response to external stimuli exhibit broad applica-tion prospects.Experiments have shown that pressure plays a pivotal role in regula...Stimuli-responsive polymers capable of rapidly altering their chain conformation in response to external stimuli exhibit broad applica-tion prospects.Experiments have shown that pressure plays a pivotal role in regulating the microscopic chain conformation of polymers in mixed solvents,and one notable finding is that increasing the pressure can lead to the vanishing of the co-nonsolvency effect.However,the mecha-nisms underlying this phenomenon remain unclear.In this study,we systematically investigated the influence of pressure on the co-nonsolvency effect of single-chain and multi-chain homopolymers in binary mixed good-solvent systems using molecular dynamics simulations.Our results show that the co-nonsolvency-induced chain conformation transition and aggregation behavior significantly depend on pressure in allsingle-chain and multi-chain systems.In single-chain systems,at low pressures,the polymer chain maintains a collapsed state over a wide range of co-solvent fractions(x-range)owing to the co-nonsolvency effect.As the pressure increases,the x-range of the collapsed state gradually narrows,ac-companied by a progressive expansion of the chain.In multichain systems,polymer chains assemble into approximately spherical aggregates over a broad x-range at low pressures owing to the co-nonsolvency effect.Increasing the pressure reduces the x-range for forming aggregates and leads to the formation of loose aggregates or even to a state of dispersed chains at some x-range.These findings indicate that increasing the pressure can weaken or even offset the co-nonsolvency effect in some x-range,which is in good agreement with the experimental observations.Quantitative analysis of the radial density distributions and radial distribution functions reveals that,with increasing pressure,(1)the densities of both polymers and co-solvent molecules within aggregates decrease,while that of the solvent molecule increases;and(2)the effective interac-tions between the polymer and the co-solvent weaken,whereas those between the polymer and solvent strengthen.This enhances the incorpo-ration of solvent molecules within the chains,thereby weakening or even suppressing the chain aggregation.Our study not only elucidates the regulatory mechanism of pressure on the microscopic chain conformations and aggregation behaviors of polymers,but also may provide theo-retical guidance for designing smart polymericmaterials based on mixed solvents.展开更多
The dynamic performance of high-speed trains is significantly influenced by sudden changes in aerodynamic loads(ADLs)when exiting a tunnel in a windy environment.Focusing on a double-track tunnel under construction in...The dynamic performance of high-speed trains is significantly influenced by sudden changes in aerodynamic loads(ADLs)when exiting a tunnel in a windy environment.Focusing on a double-track tunnel under construction in a mountain railway,we established an aerodynamic model involving a train exiting the tunnel,and verified it in the Fluent environment.Overset mesh technology was adopted to characterize the train’s movement.The flow field involving the train,tunnel,and crosswinds was simulated using the Reynolds-averaged turbulence model.Then,we built a comprehensive train-track coupled dynamic model considering the influences of ADLs,to investigate the vehicles’dynamic responses.The aerodynamics and dynamic behaviors of the train when affected by crosswinds with different velocities and directions are analyzed and discussed.The results show that the near-wall side crosswind leads to sharper variations in ADLs than the far-wall side crosswind.The leading vehicle suffers from more severe ADLs than other vehicles,which worsens the wheel-rail interaction and causes low-frequency vibration of the car body.When the crosswind velocity exceeds 20 m/s,significant wheel-rail impacts occur,and the running safety of the train worsens rapidly.展开更多
基金supported by the National Key Research and Development Program of China (Grant No.2021YFC2202604)the Strategy Priority Research Program of Chinese Academy of Sciences (Grant No.XDA1502110101).
文摘The ground-based experimental tests are crucial to verify the related technologies of the drag-free satellite.This work presents a design method of the ground simulator testbed for emulating the planar dynamics of the space drag-free systems.In this paper,the planar dynamic characteristics of the drag-free satellite with double test masses are analyzed and nondimensionalized.A simulator vehicle composed of an air bearing testbed and two inverted pendulums is devised on the basic of equivalent mass and equivalent stiffness proposed firstly in this paper.And the dynamic model of the simulator equivalent to the sensitive axis motion of the test mass and the planar motion of the satellite is derived from the Euler-Lagrange method.Then,the dynamic equivalence conditions between the space prototype system and the ground model system are derived from Pi theorem.To satisfy these conditions,the scaling laws of two systems and requirements for the inverted pendulum are put forward.Besides,the corresponding control scaling laws and a closed-loop control strategy are deduced and applied to establishing the numerical simulation experiments of underactuated system.Subsequently,the comparative simulation results demonstrate the similarity of dynamical behavior between the scaled-down ground model and the space prototype.As a result,the rationality and effectiveness of the design method are proved,facilitating the ground simulation of future gravitational wave detection satellites.
文摘The tangentially fired utility boiler furnace is divided into several sections. The dynamic mathematical models for each section are presented. In the combustion zone, three dimensional model is used, while for the upper sections, lumped parameter model is used instead. With the combination of different models, we can get detailed distributions of gas velocity, temperature, chemical species, heat flux, etc. in the furnace, but with less CPU time. The radiation through the interfaces of each section is cons...
文摘In this study,we focused on a novel parallel mechanism for utilizing the motion simulator of a high-speed boat(HSB).First,we expressed the real behavior of the HSB based on a seakeeping trial.For this purpose,we recorded the motion parameters of the HSB by gyroscope and accelerometer sensors,while using a special data acquisition technique.Additionally,a Chebychev highpass filter was applied as a noise filter to the accelerometer sensor.Then,a novel 3 degrees of freedom(DoF)parallel mechanism(1T2R)with prismatic actuators is proposed and analyses were performed on its inverse kinematics,velocity,and acceleration.Finally,the inverse dynamic analysis is presented by the principle of virtual work,and the validation of the analytical equations was compared by the ADAMS simulation software package.Additionally,according to the recorded experimental data of the HSB,the feasibility of the proposed novel parallel mechanism motion simulator of the HSB,as well as the necessity of using of the washout filters,was explored.
基金Sponsored by the Ministerial Level Foundation (070312)
文摘Based on the dynamical characteristic parameters of the real vehicle, the modehng approach ancl procedure of dynamics of vehicles are expatiated. The layout of vehicle dynamics is proposed, and the sub-models of the diesel engine, drivetrain system and vehicle multi-body dynamics are introduced. Finally, the running characteristic data of the virtual and real vehicles are compared, which shows that the dynamics model is similar closely to the real vehicle system.
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 Jilin Distinguished YoungScholars Program (20040121).
文摘The application of a novel Automatic Dynamic Simulator of Fouling (ADSF) to evaluate the effectiveness of ion-rod water treater is reported.The effects of some parameters of the water treater were studied with an ADSF made according to patented technology, and orthogonal experimental design was adopted with the use of artificial hard water.Experimental results validated that the ion-rod water treater could mitigate fouling,and the anti-fouling efficiency varies with the test conditions.The anti-fouling efficiency of treater increased with the increase of flow velocity in the range of 0.8—1.2 m·s -1 and output voltage in the range of 7500—15000 V.The efficiency weat up initially, and then went down with the increase in hardness.The rough surface of ion-rod was superior to the smooth one.The order of influence on treater performance with respect to these factors was as follows: water hardness, roughness of surface, flow velocity and output voltage.The research also provided a guide to improving the performance of ion-rod water treater.
基金supported by the Zhejiang Provincial Natural Science Foundation of China(No.LY20A040004)the National Natural Science Foundation of China(Nos.22203060 and 11974305).
文摘The conformational and dynamical properties of a long semi-flexible active polymer chain confined in a circular cavity are studied by using Langevin dynamics simulation method.Results show that the steady radius of gyration of the polymer decreases monotonically with increasing the active force.Interestingly,the polymer forms stable compact spiral with directional rotation at the steady state when the active force is large.Both the radius of gyration and the angular velocity of the spiral are nearly independent of the cavity size,but show scaling relations with the active force and the polymer length.It is further found that the formation of the stable compact spiral in most cases is a two-step relaxation process,where the polymer first forms a metastable swelling quasi spiral and then transforms into the stable compacted spiral near the wall of the cavity.The relaxation time is mainly determined by the transformation of the swelling quasi spiral,and shows remarkable dependence on the size of the cavity.Specially,when the circumference of the circular is nearly equivalent to the polymer length,it is difficult for the polymer to form the compacted spiral,leading to a large relaxation time.The underlying mechanism of the formation of the compacted spiral is revealed.
基金supported by the National Natural Science Foundation of China(Nos.22173080,22403062,and22363005)the Jiangxi Provincial Natural Science Foundation(No.20202BABL203015)。
文摘Molecular dynamics simulations were performed to investigate the sliding dynamics of a small charged ring chain along rigid cyclic diblock polyelectrolyte in catenane immersed in salt solution.We found that both the mean-square displacement g_(3)(t)and diffusion coefficient D of ring are influenced by the salt type,electrostatic interaction strength A and salt concentration cs.D first decreases and then increases as A increases when Ais not large.At large A,D decreases with an increase in A owing to the polyelectrolyte charge reversal caused by the aggregation of ions near it.Meanwhile,g_(3)(t)exhibited intermediate oscillating behavior at moderate A in monovalent cation salt solution.The sliding dynamics of ring can be attributed to the free energy landscape for diffusion.According to the potential of mean force(PMF)of ring chain,we found that our simulation results agreed well with the theoretical results of Lifson-Jackson formula.This study can provide a practical model for the diffusion of charged particles in different dielectric and periodic media,and provides a new perspective for regulating the sliding dynamics of mechanically interlocked molecules in electrolyte solutions.
基金National Key R&D Program of China(No.2017YFB1304000)Fundamental Research Funds for the Central Universities,China(No.2232023G-05-1)。
文摘The high-speed winding spindle employs a flexible support system incorporating rubber O-rings.By precisely configuring the structural parameters and the number of the O-rings,the spindle can stably surpass its critical speed points and maintain operational stability across the entire working speed range.However,the support stiffness and damping of rubber O-rings exhibit significant nonlinear frequency dependence.Conventional experimental methods for deriving equivalent stiffness and damping,based on the principle of the forced non-resonance method,require fabricating custom setups for each O-ring specification and conducting vibration tests at varying frequencies,resulting in low efficiency and high costs.This study proposes a hybrid simulation-experimental method for dynamic parameter identification.Firstly,the frequency-dependent dynamic parameters of a specific O-ring support system are experimentally obtained.Subsequently,a corresponding parametric finite element model is established to simulate and solve the equivalent elastic modulus and equivalent stiffness-damping coefficient of this O-ring support system.Ultimately,after iterative simulation,the simulated and experimental results achieve a 99.7%agreement.The parametric finite element model developed herein can directly simulate and inversely estimate frequency-dependent dynamic parameters for O-rings of different specifications but identical elastic modulus.
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financially supported by the National Natural Science Foundation of China(22478286)。
文摘In this study,four types of spiral fins with varying parameters were mounted on an upstream cylinder,and the effects of spiral fins on the vibration response of heat exchange tubes and the vortex structure in cross flow were studied through experiments and numerical simulations.The results indicate a strong dependency of the cylinder's vibration response on the fin parameters.The results indicate that the vibration response and wake structure of the cylinder are significantly influenced by the parameters of the fins.The introduction of a finned cylinder affects both its own vibration amplitude and frequency,as well as the downstream cylinder.The amplitudes of finned cylinders Ⅰ and Ⅲ are reduced by 57.8% and 59.9%,respectively,compared to the bare cylinder.This reduction helps to restrain vibration and diminishes the amplitudes of the downstream cylinder.Although finned cylinder Ⅱ slightly decreases its own vibration,it increases the amplitude of the downstream cylinder by 13.7%.The mean drag coefficient and the root mean square of the lift coefficient of the finned cylinder are higher than those of the bare cylinder when the finned cylinder is positioned upstream.Smaller pitch and larger equivalent diameter will lead to increased drag,resulting in enhanced vortex shedding in the wake,which amplifies the vibrations of the cylinder in that wake.The downstream of finned cylinder Ⅱ has the widest wake and higher vortex strength,and the dynamic load and vibration of the downstream cylinder are increased.The vortex intensity decays faster in the wake of finned cylinder Ⅲ,and the vibration of the downstream cylinder is weaker.
基金Project supported by the National Natural Science Foundation of China(52172008,51872255)the Key Research and Development Project of Zhejiang Province(2021C01174)。
文摘Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar cells.However,it is difficult to realize the efficient design of BaF_(2):Eu^(2+)doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation method.BaF_(2):Eu^(2+)doped fluorosilicate glassceramics with high transparency,and high photoluminescence(PL)performance were predicted,designed and prepared via molecular dynamics(MD)simulation method.By MD simulation prediction,self-organized nanocrystallization was realized to inhibit the abnormal growth of nanocrystals due to[AlO_(4)]tetrahedra formed in the fluoride-oxide interface.The introduction of NaF reduces the effective phonon energy of the glass because Na+will prompt Al^(3+)to migrate from the fluoride phase to the silicate phase and interface.The local environment of Eu^(2+)is optimized by predicting the doping concentration of EuF_(3) and 2 mol%EuF3 is the best concentration in this work.Glass-ceramics sample GC2Eu as spectral conversion layer was successfully applied on organic solar cells to obtain more available visible phonons with a high photoelectric conversion efficiency(PCE).This work confirms the guidance of molecular dynamics simulation methods for fluorosilicate glasses design.
基金supported by The Guangxi Scholarship Fund of Guangxi Education Department(GED),Guangxi Key Research and Development Project(Grant No.Guike AB24010217)the Major Special Project of Guangxi Science and Technology(GrantNo.Guike AA23062020)+1 种基金the Guangxi Science and Technology Base and Talent Project(Grant No.Guike AD20297016)the Guangxi Minzu University Startup Project for Talent Introduction in 2019(Grant No.2019KJQD11).
文摘In the production process of silicone sealant,mineral oil is used to replace methyl silicone oil plasticizer in silicone sealant to reduce costs and increase efficiency.However,the silicone sealant content in mineral oil is prone to premature aging,which significantly reduces the mechanical properties of the silicone sealant and severely affects its service life.At the same time,there are few reports on the simulation research of the performance of silicone sealant.In this study,three mixed system models of crosslinking silicone sealant/plasticizer are constructed by the molecular dynamics simulationmethod,and the effect of three influencing factors,namely,crosslinking degree of silicone sealant,plasticizer content and external temperature on the mechanical properties of silicone sealant system is analyzed.The results show that at room temperature,the mechanical properties of the silicone sealant system are enhanced with the increase of its crosslinking degree;At a high crosslinking degree,with the increase of plasticizer content,themechanical properties of the silicone sealant system show an overall decreasing trend.When the methyl silicone oil in the range of 20%,themechanical properties of the silicone sealant appeared tobe a small degree of enhancement;As the temperature increases,the doped mineral oil mechanical properties of silicone sealant declined significantly,while doped with methyl silicone oil silicone sealant and doped with double-ended vinyl silicone oil silicone sealant mechanical properties have better heat resistance.It will provide scientific theoretical guidance for improving and predicting the mechanical properties of silicone sealant.
基金support provided by the National Natural Science Foundation of China(Nos.22173051,21829301,21774066),PCSIRT(IRT1257)the College Discipline Innovation and Intelligence Introduction Program(111 Project(B16027)+2 种基金the International Cooperation Base(No.2016D01025)Tianjin International Joint Research and Development Center)P.Zhang acknowledges the financial support provided by NSFC(No.22473024).
文摘Stimuli-responsive polymers capable of rapidly altering their chain conformation in response to external stimuli exhibit broad applica-tion prospects.Experiments have shown that pressure plays a pivotal role in regulating the microscopic chain conformation of polymers in mixed solvents,and one notable finding is that increasing the pressure can lead to the vanishing of the co-nonsolvency effect.However,the mecha-nisms underlying this phenomenon remain unclear.In this study,we systematically investigated the influence of pressure on the co-nonsolvency effect of single-chain and multi-chain homopolymers in binary mixed good-solvent systems using molecular dynamics simulations.Our results show that the co-nonsolvency-induced chain conformation transition and aggregation behavior significantly depend on pressure in allsingle-chain and multi-chain systems.In single-chain systems,at low pressures,the polymer chain maintains a collapsed state over a wide range of co-solvent fractions(x-range)owing to the co-nonsolvency effect.As the pressure increases,the x-range of the collapsed state gradually narrows,ac-companied by a progressive expansion of the chain.In multichain systems,polymer chains assemble into approximately spherical aggregates over a broad x-range at low pressures owing to the co-nonsolvency effect.Increasing the pressure reduces the x-range for forming aggregates and leads to the formation of loose aggregates or even to a state of dispersed chains at some x-range.These findings indicate that increasing the pressure can weaken or even offset the co-nonsolvency effect in some x-range,which is in good agreement with the experimental observations.Quantitative analysis of the radial density distributions and radial distribution functions reveals that,with increasing pressure,(1)the densities of both polymers and co-solvent molecules within aggregates decrease,while that of the solvent molecule increases;and(2)the effective interac-tions between the polymer and the co-solvent weaken,whereas those between the polymer and solvent strengthen.This enhances the incorpo-ration of solvent molecules within the chains,thereby weakening or even suppressing the chain aggregation.Our study not only elucidates the regulatory mechanism of pressure on the microscopic chain conformations and aggregation behaviors of polymers,but also may provide theo-retical guidance for designing smart polymericmaterials based on mixed solvents.
基金National Natural Science Foundation of China(No.52388102)New Cornerstone Science Foundation through the Xplorer Prize.
文摘The dynamic performance of high-speed trains is significantly influenced by sudden changes in aerodynamic loads(ADLs)when exiting a tunnel in a windy environment.Focusing on a double-track tunnel under construction in a mountain railway,we established an aerodynamic model involving a train exiting the tunnel,and verified it in the Fluent environment.Overset mesh technology was adopted to characterize the train’s movement.The flow field involving the train,tunnel,and crosswinds was simulated using the Reynolds-averaged turbulence model.Then,we built a comprehensive train-track coupled dynamic model considering the influences of ADLs,to investigate the vehicles’dynamic responses.The aerodynamics and dynamic behaviors of the train when affected by crosswinds with different velocities and directions are analyzed and discussed.The results show that the near-wall side crosswind leads to sharper variations in ADLs than the far-wall side crosswind.The leading vehicle suffers from more severe ADLs than other vehicles,which worsens the wheel-rail interaction and causes low-frequency vibration of the car body.When the crosswind velocity exceeds 20 m/s,significant wheel-rail impacts occur,and the running safety of the train worsens rapidly.
