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
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
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
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
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 multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope ...The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.展开更多
The effects of different Al_(2)O_(3)/SiO_(2)(Al/Si)ratios on the structure and tensile strength of Na_(2)O-CaO-MgO-Al_(2)O_(3)-SiO_(2)glass fiber were investigated by Raman,tensile strength tests and molecular dynamic...The effects of different Al_(2)O_(3)/SiO_(2)(Al/Si)ratios on the structure and tensile strength of Na_(2)O-CaO-MgO-Al_(2)O_(3)-SiO_(2)glass fiber were investigated by Raman,tensile strength tests and molecular dynamics simulation.The results showed that Al^(3+)mainly existed in the form of[AlO_(4)]within the glass network.With the increase of Al/Si ratio,the Si-O-Al linkage gradually became the main connection mode of glass network.The increase of bridging oxygen content and variation of Q^(n) indicated that a higher degree of network polymerization was formed.The tensile strength of the glass fibers obtained through experiments increased from 2653.56 to 2856.83 MPa,which was confirmed by the corresponding molecular dynamics simulation.During the stretching process,the Si-O bonds in the Si-O-Al linkage tended to break regardless of the compositional changes,and the increase of fractured Si-O-Al and Al-O-Al linkage absorbed more energy to resist the destroy.展开更多
We present a general numerical simulation method to solve non-Markovian dynamics of an open quantum system influenced by quantum Brownian motion.Based on the determined memory kernel function,this method enables the r...We present a general numerical simulation method to solve non-Markovian dynamics of an open quantum system influenced by quantum Brownian motion.Based on the determined memory kernel function,this method enables the resolution of non-Markovian dynamics for a wide range of system Hamiltonians and spectral densities.The system dynamics are described by exact integro-differential operator equations without any common approximations and they are simulated in this work by definite-number equations with stochastic initial conditions.This approach ensures the applicability of mature numerical methods and maintains computational complexity that remains largely invariant,even when dealing with more complex models.The high accuracy of our simulation is evident from a comparison with the results obtained from corresponding exact master equations,underscoring the reliability and precision of our method.展开更多
The formation of donut-shaped penetration pore upon membrane fusion in a closed lipid membrane system is of biological significance,since such the structures extensively exist in living body with various functions.How...The formation of donut-shaped penetration pore upon membrane fusion in a closed lipid membrane system is of biological significance,since such the structures extensively exist in living body with various functions.However,the related formation dynamics is unclear because of the limitation of experimental techniques.This work developed a new model of intra-vesicular fusion to elaborate the formation and stabilization of penetration pores by employing molecular dynamics simulations,based on simplified spherical lipid vesicle system,and investigated the regulation of membrane lipid composition.Results showed that penetration pore could be successfully formed based on the strategy of membrane fusion.The ease of intra-vesicular fusion and penetration pore formation was closely correlated with the lipid curvature properties,where negative spontaneous curvature of lipids seemed to be unfavorable for intra-vesicle fusion.Furthermore,the inner membrane tension around the pore was much larger than other regions,which governed the penetration pore size and stability.This work provided basic understanding for vesicle penetration pore formation and stabilization mechanisms.展开更多
Recent advancements in nanotechnology have spotlighted the catalytic potential of nanozymes, particularly single-atom nanozymes(SANs), which are pivotal for innovations in biosensing and medical diagnostics. Among oth...Recent advancements in nanotechnology have spotlighted the catalytic potential of nanozymes, particularly single-atom nanozymes(SANs), which are pivotal for innovations in biosensing and medical diagnostics. Among others, DNA stands out as an ideal biological regulator. Its inherent programmability and interaction capabilities allow it to significantly modulate nanozyme activity. This study delves into the dynamic interplay between DNA and molybdenum-zinc single-atom nanozymes(Mo-Zn SANs). Using molecular dynamics simulations, we uncover how DNA influences the peroxidase-like activities of Mo-Zn SANs, providing a foundational understanding that broadens the application scope of SANs in biosensing.With these insights as a foundation, we developed and demonstrated a model aptasensor for point-ofcare testing(POCT), utilizing a label-free colorimetric approach that leverages DNA-nanozyme interactions to achieve high-sensitivity detection of lysozyme. Our work elucidates the nuanced control DNA exerts over nanozyme functionality and illustrates the application of this molecular mechanism through a smartphone-assisted biosensing platform. This study not only underscores the practical implications of DNA-regulated Mo-Zn SANs in enhancing biosensing platforms, but also highlights the potential of single-atom nanozyme technology to revolutionize diagnostic tools through its inherent versatility and sensitivity.展开更多
In this work,Langevin dynamics simulations were carried out to thoroughly investigate the swapping process of composite knots under tension in a cuboid nanochannel.From our analysis,the free energy profiles of knot sw...In this work,Langevin dynamics simulations were carried out to thoroughly investigate the swapping process of composite knots under tension in a cuboid nanochannel.From our analysis,the free energy profiles of knot swapping under different conditions were extracted from the overall probability distribution of the relative distance between the centers of composite knots.In addition,the impact of the stretching force,confinement size,and bending stiffness on the free energy profiles was directly identified.Especially,the influence of topology structure is for the first time reported.The increasing stretching force in a fixed confinement or the confinement size under a constant stretching force does not alter their respective equilibrium populations at the separate state and the entangled state.In contrast,a bending stiffness larger than 15 enhanced the formation of the entangled state.The topology structure of the 51knot,which was different from the 52knot,resulted in forming a metastable state in the free energy profiles.The increasing stretching forces yielded an enhancement of the following free energy barrier.展开更多
Robust numerical tools are essential for enabling the use of hybrid rocket engines(HREs)in future space applications.In this context,Computational Fluid Dynamics(CFD)transient simulations can be employed to analyse an...Robust numerical tools are essential for enabling the use of hybrid rocket engines(HREs)in future space applications.In this context,Computational Fluid Dynamics(CFD)transient simulations can be employed to analyse and predict relevant fluid dynamics phenomena within the thrust chamber of small-scale HREs.This work applies such techniques to investigate two unexpected behaviours observed in a 10 N-class hydrogen peroxide-based hybrid thruster:an uneven regression rate during High-Density Polyethylene(HDPE)and Acrylonitrile Butadiene Styrene(ABS)fuel tests,and non-negligible axial consumption in the ABS test case.The present study seeks to identify their fluid-dynamic origins by analysing key aspects of the thruster’s internal ballistics.The impact of recirculation zones and mixing on regression rates is quantified,as is the effect of grain heating on performance.Although already known in the present scientific literature,these phenomena prove to become particularly relevant for small-scale engines.Furthermore,the study demonstrates how appropriate numerical tools can replicate experimental findings,helping to foresee and mitigate undesirable behaviours in the design phases of future HRE propulsion systems.CFD results match the final HDPE grain geometry,reproducing the uneven port diameters with a maximum error below 9%.For ABS,axial regression is accurately captured,confirming the model’s reliability.Furthermore,average regression rates differ by only 1.60%and 1.20%for HDPE and ABS,respectively,while mass consumption is reproduced within 1.70%for HDPE and 3.01%for ABS.Overall,the results of the work demonstrate the reliability of the numerical approach adopted.This enriches the analysis capabilities devoted to 10 N-class engines,provides an additional tool for simulating the internal ballistics of small-scale hybrid thrusters,and integrates the existing literature with new insights into their fluid dynamics.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.
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 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Project supported by the National MCF Energy Research and Development Program of China(Grant No.2018YFE0308101)the National Key Research and Development Program of China(Grant No.2018YFB0704000)+1 种基金the Suqian Science and Technology Program(Grant No.K202337)the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(Grant No.23KJD490001).
文摘Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.
基金supported by the Science and Technology Project of State Grid Corporation of China(5419-202199552A-0-5-ZN).
文摘Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation structures.However,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental observations.Although some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been limited.Our CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization description.Previous empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization effects.Building on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile electrolytes.Our experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation structures.This work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.
基金Project supported by the 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Funded by the National Natural Science Foundation of China Academy of Engineering Physics and Jointly Setup"NSAF"Joint Fund(No.U1430119)。
文摘The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.
基金Funded by National Natural Science Foundation of China(No.52172019)Shandong Provincial Youth Innovation Team Development Plan of Colleges and Universities(No.2022KJ100)。
文摘The effects of different Al_(2)O_(3)/SiO_(2)(Al/Si)ratios on the structure and tensile strength of Na_(2)O-CaO-MgO-Al_(2)O_(3)-SiO_(2)glass fiber were investigated by Raman,tensile strength tests and molecular dynamics simulation.The results showed that Al^(3+)mainly existed in the form of[AlO_(4)]within the glass network.With the increase of Al/Si ratio,the Si-O-Al linkage gradually became the main connection mode of glass network.The increase of bridging oxygen content and variation of Q^(n) indicated that a higher degree of network polymerization was formed.The tensile strength of the glass fibers obtained through experiments increased from 2653.56 to 2856.83 MPa,which was confirmed by the corresponding molecular dynamics simulation.During the stretching process,the Si-O bonds in the Si-O-Al linkage tended to break regardless of the compositional changes,and the increase of fractured Si-O-Al and Al-O-Al linkage absorbed more energy to resist the destroy.
基金supported by the National Natural Science Foundation of China(Grant No.12304389,12274053)the Science and Technology Research Project of Xiamen University of Technology(Grant No.YKJ19025R)the Scientific Research Foundation of NEU(Grant No.01270021920501*115)。
文摘We present a general numerical simulation method to solve non-Markovian dynamics of an open quantum system influenced by quantum Brownian motion.Based on the determined memory kernel function,this method enables the resolution of non-Markovian dynamics for a wide range of system Hamiltonians and spectral densities.The system dynamics are described by exact integro-differential operator equations without any common approximations and they are simulated in this work by definite-number equations with stochastic initial conditions.This approach ensures the applicability of mature numerical methods and maintains computational complexity that remains largely invariant,even when dealing with more complex models.The high accuracy of our simulation is evident from a comparison with the results obtained from corresponding exact master equations,underscoring the reliability and precision of our method.
基金supported by the National Natural Science Foundation of China(Grants Nos.T2394512,32130061,and 12172366)the Scientific Instrument Developing Project of the Chinese Academy of Sciences(Grant No.GJJSTD20220002).
文摘The formation of donut-shaped penetration pore upon membrane fusion in a closed lipid membrane system is of biological significance,since such the structures extensively exist in living body with various functions.However,the related formation dynamics is unclear because of the limitation of experimental techniques.This work developed a new model of intra-vesicular fusion to elaborate the formation and stabilization of penetration pores by employing molecular dynamics simulations,based on simplified spherical lipid vesicle system,and investigated the regulation of membrane lipid composition.Results showed that penetration pore could be successfully formed based on the strategy of membrane fusion.The ease of intra-vesicular fusion and penetration pore formation was closely correlated with the lipid curvature properties,where negative spontaneous curvature of lipids seemed to be unfavorable for intra-vesicle fusion.Furthermore,the inner membrane tension around the pore was much larger than other regions,which governed the penetration pore size and stability.This work provided basic understanding for vesicle penetration pore formation and stabilization mechanisms.
基金supported by the Science and Technology Research Project from Education Department of Jilin Province (No. JJKH20231296KJ)the Natural Science Foundation of Science and Technology Department of Jilin Province (Joint Fund Project) (No. YDZJ202201ZYTS340)+9 种基金the Fundamental Research Funds for the Central Universities (No. 2412022ZD013)the Science and Technology Development Plan Project of Jilin Province (Nos. SKL202302030, SKL202402017, 20210204126YY, 20230204113YY, 20240602003RC, 20210402059GH)the National Natural Science Foundation of China (Nos. 22174137, 22322410, 92372102 and 22073094)the Cooperation Funding of Changchun with Chinese Academy of Sciences (No. 22SH13)the Capital Construction Fund Projects within the Budget of Jilin Province (No. 2023C042–5)the University Level Scientific Research Projects of Ordinary Universities in Xinjiang Uygur Autonomous Region (No. 2022YQSN002)the State Key Laboratory of Molecular Engineering of Polymers (Fudan University) (No. K2024–11)the Program for Young Scholars in Regional Development of CASthe essential support of the Network and Computing Center, CIAC, CASthe Computing Center of Jilin Province。
文摘Recent advancements in nanotechnology have spotlighted the catalytic potential of nanozymes, particularly single-atom nanozymes(SANs), which are pivotal for innovations in biosensing and medical diagnostics. Among others, DNA stands out as an ideal biological regulator. Its inherent programmability and interaction capabilities allow it to significantly modulate nanozyme activity. This study delves into the dynamic interplay between DNA and molybdenum-zinc single-atom nanozymes(Mo-Zn SANs). Using molecular dynamics simulations, we uncover how DNA influences the peroxidase-like activities of Mo-Zn SANs, providing a foundational understanding that broadens the application scope of SANs in biosensing.With these insights as a foundation, we developed and demonstrated a model aptasensor for point-ofcare testing(POCT), utilizing a label-free colorimetric approach that leverages DNA-nanozyme interactions to achieve high-sensitivity detection of lysozyme. Our work elucidates the nuanced control DNA exerts over nanozyme functionality and illustrates the application of this molecular mechanism through a smartphone-assisted biosensing platform. This study not only underscores the practical implications of DNA-regulated Mo-Zn SANs in enhancing biosensing platforms, but also highlights the potential of single-atom nanozyme technology to revolutionize diagnostic tools through its inherent versatility and sensitivity.
基金The National Natural Science Foundation of China under Grant Nos.11864006,11874309,12164007,and 12204118。
文摘In this work,Langevin dynamics simulations were carried out to thoroughly investigate the swapping process of composite knots under tension in a cuboid nanochannel.From our analysis,the free energy profiles of knot swapping under different conditions were extracted from the overall probability distribution of the relative distance between the centers of composite knots.In addition,the impact of the stretching force,confinement size,and bending stiffness on the free energy profiles was directly identified.Especially,the influence of topology structure is for the first time reported.The increasing stretching force in a fixed confinement or the confinement size under a constant stretching force does not alter their respective equilibrium populations at the separate state and the entangled state.In contrast,a bending stiffness larger than 15 enhanced the formation of the entangled state.The topology structure of the 51knot,which was different from the 52knot,resulted in forming a metastable state in the free energy profiles.The increasing stretching forces yielded an enhancement of the following free energy barrier.
文摘Robust numerical tools are essential for enabling the use of hybrid rocket engines(HREs)in future space applications.In this context,Computational Fluid Dynamics(CFD)transient simulations can be employed to analyse and predict relevant fluid dynamics phenomena within the thrust chamber of small-scale HREs.This work applies such techniques to investigate two unexpected behaviours observed in a 10 N-class hydrogen peroxide-based hybrid thruster:an uneven regression rate during High-Density Polyethylene(HDPE)and Acrylonitrile Butadiene Styrene(ABS)fuel tests,and non-negligible axial consumption in the ABS test case.The present study seeks to identify their fluid-dynamic origins by analysing key aspects of the thruster’s internal ballistics.The impact of recirculation zones and mixing on regression rates is quantified,as is the effect of grain heating on performance.Although already known in the present scientific literature,these phenomena prove to become particularly relevant for small-scale engines.Furthermore,the study demonstrates how appropriate numerical tools can replicate experimental findings,helping to foresee and mitigate undesirable behaviours in the design phases of future HRE propulsion systems.CFD results match the final HDPE grain geometry,reproducing the uneven port diameters with a maximum error below 9%.For ABS,axial regression is accurately captured,confirming the model’s reliability.Furthermore,average regression rates differ by only 1.60%and 1.20%for HDPE and ABS,respectively,while mass consumption is reproduced within 1.70%for HDPE and 3.01%for ABS.Overall,the results of the work demonstrate the reliability of the numerical approach adopted.This enriches the analysis capabilities devoted to 10 N-class engines,provides an additional tool for simulating the internal ballistics of small-scale hybrid thrusters,and integrates the existing literature with new insights into their fluid dynamics.
