In order to reveal the mechanism of surface hydration differences for different types of montmorillonite crystals,the hydration processes of sodium,potassium,and calcium montmorillonite were simulated by molecular dyn...In order to reveal the mechanism of surface hydration differences for different types of montmorillonite crystals,the hydration processes of sodium,potassium,and calcium montmorillonite were simulated by molecular dynamics.These simulation results show that with the increase of the number of water molecules,the interlayer spacing of montmorillonite expands in a step-by-step manner,accompanied by volume expansion,decrease in density,and increase in self-diffusion coefficients of water molecules and cations.In addition,as the water molecular layer accumulates,the peak values of the radial distribution function between Na^(+)/K^(+)/Ca^(2+)ions and Ow/Hw(oxygen or hydrogen atoms in water molecules)gradually decrease.The degree of polymerization of water intensifies before decreasing,while the elastic modulus and acoustic velocity are gradually decreasing.It is worth noting that Na^(+)ion shows the highest tendency to hydrate,followed by Ca^(2+),and then K^(+).Among the cations studied,Ca^(2+)ion has the highest hydration coordination number,hydration number and hydration radius.As a result,calcium montmorillonite exhibits the widest intensity range and the largest acoustic velocity.These findings can provide references for engineering practices such as oil and gas exploration,tunnel excavation,slope stabilization,and deep geological disposal.展开更多
This paper presents the application of a novel AI-based approach,Neural Physics,to produce high-fidelity simulations of train aerodynamics.Neural Physics is built upon convolutional neural networks(CNNs),where the wei...This paper presents the application of a novel AI-based approach,Neural Physics,to produce high-fidelity simulations of train aerodynamics.Neural Physics is built upon convolutional neural networks(CNNs),where the weights are explicitly determined by classical numerical discretisation schemes rather than by training.By leveraging the power of AI technology,this recent approach results in code that can run easily on GPUs and AI processors,achieving high computational speed without sacrificing accuracy.The approach uses an implicit large eddy simulation method based on a non-linear Petrov-Galerkin method to model the unresolved turbulence.Furthermore,for higher-order finite elements,the convolutional finite element method(ConvFEM)is used,which greatly simplifies the implementation of higher-order elements within the NN 4 DPEs approach.We demonstrate the capability of Neural Physics by simulating a freight Locomotive Class 66 and a partially loaded freight train operating in an open field environment with and without cross wind.This is the first time that ConvFEM has been applied to high-speed fluid flow problems in complex geometries.The results are validated against existing numerical results and experimental measurements,and show good agreement in terms of pressure and velocity distributions around the train body.展开更多
Reusable and flexible capturing of space debris is highly required in future aerospace technologies.A tendon-actuated flexible robotic arm is therefore proposed for capturing floating targets in this paper.Firstly,an ...Reusable and flexible capturing of space debris is highly required in future aerospace technologies.A tendon-actuated flexible robotic arm is therefore proposed for capturing floating targets in this paper.Firstly,an accurate dynamic model of the flexible robotic arm is established by using the absolute nodal coordinate formulation(ANCF)in the framework of the arbitrary Lagrangian-Eulerian(ALE)description and the natural coordinate formulation(NCF).The contact and self-contact dynamics of the flexible robotic arm when bending and grasping an object are considered via a fast contact detection approach.Then,the dynamic simulations of the flexible robotic arm for capturing floating targets are carried out to study the influence of the position,size,and mass of the target object on the grasping performance.Finally,a principle prototype of the tendon-actuated flexible robotic arm is manufactured to validate the dynamic model.The corresponding grasping experiments for objects of various shapes are also conducted to illustrate the excellent performance of the flexible robotic arm.展开更多
Carbon nanotube formation exemplifies atomically precise self-assembly,where atomic interactions dynamically engineer nanoscale architectures with emergent properties that transcend classical material boundaries.Howev...Carbon nanotube formation exemplifies atomically precise self-assembly,where atomic interactions dynamically engineer nanoscale architectures with emergent properties that transcend classical material boundaries.However,elucidating the transient molecular intermediates remains a critical mechanistic frontier.This study investigates the atomic-scale nucleation process of single-walled carbon nanotubes(SWCNTs)from acetylene on iron(Fe)clusters,utilizing GFN(-x)TB-based nanoreactor molecular dynamics simulations.The simulations reveal a consistent nucleation pathway,regardless of iron cluster size(Fe_(13),Fe_(38),Fe_(55)),where the chemisorption and dissociation of acetylene molecules on the Fe clusters lead to the formation of C_(2)H and C_(2)intermediates.These species then undergo oligomerization,initiating the growth of carbon chains.As the chains cross-link and cyclize,five-membered carbon rings are preferentially formed,which eventually evolve into six-membered rings and more complex sp2-hybridized carbon networks,resembling the cap structures of nascent SWCNTs.Although the nucleation mechanism remains similar across all cluster sizes,larger clusters show enhanced catalytic activity,leading to higher molecular weight hydrocarbons and more extensive carbocyclic networks due to their higher density of active sites per reacting molecule.Crucially,the study highlights the role of C_(2)H as the key active species in the carbon network formation process.These findings offer critical insights into the initial stages of SWCNT nucleation,contributing to a deeper understanding of the mechanisms driving SWCNT growth and guiding the development of optimized synthetic strategies.展开更多
The charge carrier transport and recombination dynamics in the quantum dots-based light-emitting diodes(QLEDs)featuring multiple emitting layers(M-EMLs)has a great impact on the device performance.In this work,QLEDs b...The charge carrier transport and recombination dynamics in the quantum dots-based light-emitting diodes(QLEDs)featuring multiple emitting layers(M-EMLs)has a great impact on the device performance.In this work,QLEDs based on M-EMLs separated by polyethyleneimine ethoxylated(PEIE)layer with different stacking sequences of blue(B),green(G),and red(R)QDs layer were used to intuitively explore the injection,transportation and recombination processes of the charge carriers in QLEDs by using the time-resolved electroluminescence(TrEL)spectra.From the TrEL spectra mea-surements,green and red emissions were obtained first in the QLEDs with the EMLs sequences of G/PEIE/B/PEIE/R and B/PEIE/R/PEIE/G along the direction of light emission,respectively.While the QLEDs adopt EMLs sequences of B/PEIE/G/PEIE/R,the blue,green and red emissions were obtained nearly at the same time.The above phenomenon can be attributed to different charge carrier transmission and radiation recombination process in the EMLs due to different valence band offsets and conduction band offsets between R-,G-and B-QDs by using different sequences of EMLs.White emission with coordi-nates of(0.31,0.31)and correlated color temperature(CCT)of 5916 K was obtained in the QLEDs with the EMLs se-quences of B/PEIE/G/PEIE/R,which can be attributed to the relative uniform emission of B-,G-and R-QDs due to the effec-tive injection and radiation recombination of charge carriers in each of the EMLs.The above results have great significance for further understanding and improving the performance of QLEDs with M-EMLs.展开更多
Resource management must attach importance to effective resource deployment.Aiming at the research of resource deployment system,firstly,as an important factor of resource deployment system,corporate technological inn...Resource management must attach importance to effective resource deployment.Aiming at the research of resource deployment system,firstly,as an important factor of resource deployment system,corporate technological innovation social responsibility(CISR)is analyzed.Based on this,this paper constructs a system dynamics model to analyze the changes in resource deployment system affected by CISR.The simulation model is developed using Venism personal learning edition(PLE).The results show that CISR,acted as a new factor affecting the resource deployment system,has a positive effect on resource deployment system performance.Moreover,when CISR exceeds the threshold value,the resource deployment system performance increases significantly faster,reflecting that the resource deployment system becomes more efficient.The results show that the method proposed in this paper is feasible and efficient.This research provides theoretical and practical implications for resource deployment system research.展开更多
As the performance of the box-type multiple launch rocket system(BMLRS)improves,its mechanical structures,particularly the plane clearance design between the slider on the rocket and the guide inside the launch canist...As the performance of the box-type multiple launch rocket system(BMLRS)improves,its mechanical structures,particularly the plane clearance design between the slider on the rocket and the guide inside the launch canister,have grown increasingly complex.However,deficiencies still exist in the current launch modeling theory for BMLRS.In this study,a multi-rigid-flexible-body launch dynamics model coupling the launch platform and rocket was established using the multibody system transfer matrix method and the Newton-Euler formulation.Furthermore,considering the bending of the launch canister,a detection algorithm for slider-guide plane clearance contact was proposed.To quantify the contact force and friction effect between the slider and guide,the contact force model and modified Coulomb model were introduced.Both the modal and launch tests were conducted.Additionally,the modal convergence was verified.By comparing the modal experiments and simulation results,the maximum relative error of the eigenfrequency is 3.29%.thereby verifying the accuracy of the developed BMLRS dynamics model.Furthermore,the launch test validated the proposed plane clearance contact model.Moreover,the study investigated the influence of various model parameters on the dynamic characteristics of BMLRS,including launch canister bending stiffness,slider and guide material,slider-guide clearance,slider length and layout.This analysis of influencing factors provides a foundation for future optimization in BMLRS design.展开更多
The launch dynamics theory for multibody systems emerges as an innovative and efficacious approach for the study of launch dynamics,capable of addressing the challenges of complex modeling,diminished computational eff...The launch dynamics theory for multibody systems emerges as an innovative and efficacious approach for the study of launch dynamics,capable of addressing the challenges of complex modeling,diminished computational efficiency,and imprecise analyses of system dynamic responses found in the dynamics research of intricate multi-rigid-flexible body systems,such as self-propelled artillery.This advancement aims to enhance the firing accuracy and launch safety of self-propelled artillery.Recognizing the shortfall of overlooking the band engraving process in existing theories,this study introduces a novel coupling calculation methodology for the launch dynamics of a self-propelled artillery multibody system.This method leverages the ABAQUS subroutine interface VUAMP to compute the dynamic response of the projectile and barrel during the launch process of large-caliber self-propelled artillery.Additionally,it examines the changes in projectile resistance and band deformation in relation to projectile motion throughout the band engraving process.Comparative analysis of the computational outcomes with experimental data evidences that the proposed method offers a more precise depiction of the launch process of self-propelled artillery,thereby enhancing the accuracy of launch dynamics calculations for self-propelled artillery.展开更多
The feasibility study of the AlCl(g) generated by Al_2O-AlCl_2-C system under vacuum was carried out by thermodynamic analysis and CASTEP package of the Material Studio program which was based on density functional th...The feasibility study of the AlCl(g) generated by Al_2O-AlCl_2-C system under vacuum was carried out by thermodynamic analysis and CASTEP package of the Material Studio program which was based on density functional theory(DFT) formalism. Thermodynamic calculations indicate that Al Cl and CO molecules can be formed under conditions of temperature 1760 K and the pressure of 60 Pa. The interaction of Al_2O and AlCl_2 with C shows that the chemical adsorption of Al_2O and AlCl_2 does take place on C(001) crystal plane, and at the same time, new chemical bond is formed between Al atom in Al_2O and Cl atoms from one of the Al—Cl bonds in AlCl_2. The results, after 1.25 ps dynamics simulation, indicate that adsorbed Al Cl molecules are generated and CO molecule will be formed in this system, and they will escape from C(001) surface after a longer period of dynamic simulation time. It means that the reaction of Al_2O and AlCl_2 with C can be carried out under given constraint condition.展开更多
A nonlinear model of anti-backlash gear with time-varying friction and mesh stiffness was proposed for the further study on dynamic characteristics of anti-backlash gear. In order to improve the model precision, appli...A nonlinear model of anti-backlash gear with time-varying friction and mesh stiffness was proposed for the further study on dynamic characteristics of anti-backlash gear. In order to improve the model precision, applied force analysis was completed in detail, and single or double tooth meshing states of two gear pairs at any timing were determined according to the meshing characteristic of anti-backlash gear. The influences of friction and variations of damping ratio on dynamic transmission error were analyzed finally by numerical calculation and the results show that anti-backlash gear can increase the composite mesh stiffness comparing with the mesh stiffness of the normal gear pair. At the pitch points where the frictions change their signs, additional impulsive effects are observed. The width of impulsive in the same value of center frequency is wider than that without friction, and the amplitude is lower. When gear pairs mesh in and out, damping can reduce the vibration and impact.展开更多
In this paper we study the dynamic properties and stabilities of neural networks with delay-time (which includes the time-varying case) by differential inequalities and Lyapunov function approaches. The criteria of co...In this paper we study the dynamic properties and stabilities of neural networks with delay-time (which includes the time-varying case) by differential inequalities and Lyapunov function approaches. The criteria of connective stability, robust stability, Lyapunov stability, asymptotic atability, exponential stability and Lagrange stability of neural networks with delay-time are established, and the results obtained are very useful for the design, implementation and application of adaptive learning neural networks.展开更多
The characteristic of easy sintering of aluminum nanoparticle(ANP)limits its application in solid propellants.Coating ANP with fluoropolymer could effectively improve its combustion performance.To find out how the coa...The characteristic of easy sintering of aluminum nanoparticle(ANP)limits its application in solid propellants.Coating ANP with fluoropolymer could effectively improve its combustion performance.To find out how the coating layer inhibits sintering and promotes complete combustion of particles from an atomic view,a comparative study has been done for bare ANP and PTFE coated ANP by using reactive molecular dynamics simulations.The sintering process is quantified by shrinkage ratio and gyration radius.Our results show that,at the same heating rate and combustion temperatures,bare ANPs are sintered together after the temperature exceeds the melting point of aluminum but the decomposition of PTFE coating layer pushes particles away and increases reaction surface area by producing small Al-F clusters.The sintering of ANPs which are heated in PTFE is alleviated compared with particles heated in oxygen,but particles still sinter together due to the lack of intimate contact between PTFE and alumina surface.The effect of temperature on the combustion of PTFE coated ANPs is also studied from 1000 to3500 K.The number density analysis shows the particles will not be sintered at any temperature.Aluminum fluoride prefers diffusing to the external space and the remained particles are mainly composed of Al,C and O.Fast ignition simulations are performed by adopting micro canonical ensemble.With the expansion of aluminum core and the melting of alumina shell,bare ANPs are sintered into a liquid particle directly.For PTFE coated ANPs,the volatilization of gaseous aluminum fluoride products continually endows particles opposite momentum.展开更多
Kinematics and dynamics analyses were performed for a spatial 3-revolute joint-revolute joint-clylindric pair(3-RRC) parallel manipulator.This 3-RRC parallel manipulator is composed of a moving platform,a base platfor...Kinematics and dynamics analyses were performed for a spatial 3-revolute joint-revolute joint-clylindric pair(3-RRC) parallel manipulator.This 3-RRC parallel manipulator is composed of a moving platform,a base platform,and three revolute joint-revolute joint-column pair chains which connect the moving platform and the base platform.Firstly,kinematics analysis for 3-RRC parallel manipulator was conducted.Next,on the basis of Lagrange formula,a simply-structured dynamic model of 3-RRC parallel manipulator was derived.Finally,through a calculation example,the variation of motorial parameters of this 3-RRC parallel manipulator,equivalent moment of inertia,driving force/torque and energy consumption was discussed.The research findings have important significance for research and engineering projects such as analyzing dynamic features,mechanism optimization design and control of 3-RRC parallel manipulator.展开更多
The interface properties between hydrated cement paste(hcp)and aggregates largely determine the various performances of concrete.In this work,molecular dynamics simulations were employed to explore the atomistic inter...The interface properties between hydrated cement paste(hcp)and aggregates largely determine the various performances of concrete.In this work,molecular dynamics simulations were employed to explore the atomistic interaction mechanisms between the commonly used aggregate phase calcite/silica and calcium silicate hydrates(C-S-H),as well as the effect of moisture.The results suggest that the C-S-H/calcite interface is relatively strong and stable under both dry and moist conditions,which is caused by the high-strength interfacial connections formed between calcium ions from calcite and high-polarity non-bridging oxygen atoms from the C-S-H surface.Silica can be also adsorbed on the dry C-S-H surface by the H-bonds;however,the presence of water molecules on the interface may substantially decrease the affinities.Furthermore,the dynamics interface separation tests of C-S-H/aggregates were also implemented by molecular dynamics.The shape of the calculated stress-separation distance curves obeys the quasi-static cohesive law obtained experimentally.The moisture conditions and strain rates were found to affect the separation process of C-S-H/silica.A wetter interface and smaller loading rate may lead to a lower adhesion strength.The mechanisms interpreted here may shed new lights on the understandings of hcp/aggregate interactions at a nano-length scale and creation of high performance cementitious materials.展开更多
Studying the microstructure and intermolecular interactions of ionic liquid(IL)systems is of great importance.In this work,molecular dynamics(MD)simulations were performed on 1-butyl-3-methylimidazolium hexafluorophos...Studying the microstructure and intermolecular interactions of ionic liquid(IL)systems is of great importance.In this work,molecular dynamics(MD)simulations were performed on 1-butyl-3-methylimidazolium hexafluorophosphate([Bmim][PF6])+water+ethanol and[Bmim][PF6]+water+isopropanol ternary systems.Radial distribution functions were calculated,and the interaction energies between ion pairs and mixed solvents of different compositions were decomposed into Coulombic interaction energies and Lennard-Jones(LJ)potentials.The microstructure and intermolecular interactions of the ternary systems were studied based on the results,and the phase behaviors of the systems were discussed.The results show that water tends to interact with the anion and polar part of the cation,while alcohols prefer to interact with the anion and nonpolar part of the cation.The Coulombic interaction dominates over the anion-solvent interaction,while the LJ interaction dominates over the cation-solvent interaction.The association state of the ion pair has a smal effect on the LJ interaction,but a significant effect on the Coulombic interaction.展开更多
A deep understanding of explosive sensitivities and their factors is important for safe and reliable applications.However,quantitative prediction of the sensitivities is difficult.Here,reactive molecular dynamics simu...A deep understanding of explosive sensitivities and their factors is important for safe and reliable applications.However,quantitative prediction of the sensitivities is difficult.Here,reactive molecular dynamics simulation models for high-speed piston impacts on explosive supercells were established.Simulations were also performed to investigate shock-induced reactions of various high-energy explosives.The fraction of reacted explosive molecules in an initial supercell changed linearly with the propagation distance of the shock-wave front.The corresponding slope could be used as a reaction rate for a specific shock-loading velocity.Reaction rates that varied with the shock-loading pressure exhibited two-stage linearities with different slopes.The two inflection points corresponded to the initial and accelerated reactions,which respectively correlated to the thresholds of shock-induced ignition and detonation.Therefore,the ignition and detonation critical pressures could be determined.The sensitivity could then be a quantitative prediction of the critical pressure.The accuracies of the quantitative shock sensitivity predictions were verified by comparing the impact and shock sensitivities of common explosives and the characteristics of anisotropic shock-induced reactions.Molecular dynamics simulations quantitatively predict and rank shock sensitivities by using only crystal structures of the explosives.Overall,this method will enable the design and safe use of explosives.展开更多
Based on the Reynolds equation with Reynolds boundary conditions, the Castelli method was employed to solve the Reynolds equation for oil lubrication upon bearings. By doing so, a profile of nonlinear oil film force o...Based on the Reynolds equation with Reynolds boundary conditions, the Castelli method was employed to solve the Reynolds equation for oil lubrication upon bearings. By doing so, a profile of nonlinear oil film force of single-pad journal bearings is established. According to the structure of combination journal bearings, nonlinear oil film force of combination journal bearing is obtained by retrieval, interpolation and assembly techniques. As for symmetrical flexible Jeffcott rotor systems supported by combination journal bearings, the nonlinear motions of the center of the rotor are calculated by the self-adaptive Runge-Kutta method and Poincar6 mapping with different rotational speeds. The numerical results show that the system performance is slightly better when the pivot ratio changes from 0.5 to 0.6, and reveals nonlinear phenomena of periodic, period-doubing, quasi-periodic motion, etc.展开更多
The effects of CaO content in the range from 0 to 4.0%, and sintering temperature on the phase composition, relative density and electrical conductivity of 10NiO-NiFe2O4 composites doped with CaO were studied. The res...The effects of CaO content in the range from 0 to 4.0%, and sintering temperature on the phase composition, relative density and electrical conductivity of 10NiO-NiFe2O4 composites doped with CaO were studied. The results show that there is no change of structure for NiO or NiFe2O4; there is apparent oxygen absorbing and releasing behavior during the heating process in air for 10NiO-NiFe2O4 composites. Introduction of CaO can accelerate the densification of 10NiO-NiFe2O4 composites. The maximum value of relative density is 98.75% for composite doped with 2.0% CaO and sintered at 1 200 ℃, which is beyond about 20% for the undoped composites. The sintering activated energy of sample containing 2% CaO decreases by 15.87 kJ/mol, compared with that of the undoped sample.展开更多
基金Projects(52374080,41772151)supported by the National Natural Science Foundation of China。
文摘In order to reveal the mechanism of surface hydration differences for different types of montmorillonite crystals,the hydration processes of sodium,potassium,and calcium montmorillonite were simulated by molecular dynamics.These simulation results show that with the increase of the number of water molecules,the interlayer spacing of montmorillonite expands in a step-by-step manner,accompanied by volume expansion,decrease in density,and increase in self-diffusion coefficients of water molecules and cations.In addition,as the water molecular layer accumulates,the peak values of the radial distribution function between Na^(+)/K^(+)/Ca^(2+)ions and Ow/Hw(oxygen or hydrogen atoms in water molecules)gradually decrease.The degree of polymerization of water intensifies before decreasing,while the elastic modulus and acoustic velocity are gradually decreasing.It is worth noting that Na^(+)ion shows the highest tendency to hydrate,followed by Ca^(2+),and then K^(+).Among the cations studied,Ca^(2+)ion has the highest hydration coordination number,hydration number and hydration radius.As a result,calcium montmorillonite exhibits the widest intensity range and the largest acoustic velocity.These findings can provide references for engineering practices such as oil and gas exploration,tunnel excavation,slope stabilization,and deep geological disposal.
基金Projects(EPSRC EP/Y005732/1,EP/Y018680/1,EP/T003189/1,EP/V040235/1,EP/Y024257/1 and EP/T000414/1)supported by UK Research and Innovation(UKRI),UKProject(APP44894/UKRI 1281)supported by UKRI councils(NERC,AHRC,ESRC,MRC and DEFRA),UK。
文摘This paper presents the application of a novel AI-based approach,Neural Physics,to produce high-fidelity simulations of train aerodynamics.Neural Physics is built upon convolutional neural networks(CNNs),where the weights are explicitly determined by classical numerical discretisation schemes rather than by training.By leveraging the power of AI technology,this recent approach results in code that can run easily on GPUs and AI processors,achieving high computational speed without sacrificing accuracy.The approach uses an implicit large eddy simulation method based on a non-linear Petrov-Galerkin method to model the unresolved turbulence.Furthermore,for higher-order finite elements,the convolutional finite element method(ConvFEM)is used,which greatly simplifies the implementation of higher-order elements within the NN 4 DPEs approach.We demonstrate the capability of Neural Physics by simulating a freight Locomotive Class 66 and a partially loaded freight train operating in an open field environment with and without cross wind.This is the first time that ConvFEM has been applied to high-speed fluid flow problems in complex geometries.The results are validated against existing numerical results and experimental measurements,and show good agreement in terms of pressure and velocity distributions around the train body.
基金funded by the"14th Five-Year Plan"Civil Aerospace Pre-research Project of China(Grant No.D010301).
文摘Reusable and flexible capturing of space debris is highly required in future aerospace technologies.A tendon-actuated flexible robotic arm is therefore proposed for capturing floating targets in this paper.Firstly,an accurate dynamic model of the flexible robotic arm is established by using the absolute nodal coordinate formulation(ANCF)in the framework of the arbitrary Lagrangian-Eulerian(ALE)description and the natural coordinate formulation(NCF).The contact and self-contact dynamics of the flexible robotic arm when bending and grasping an object are considered via a fast contact detection approach.Then,the dynamic simulations of the flexible robotic arm for capturing floating targets are carried out to study the influence of the position,size,and mass of the target object on the grasping performance.Finally,a principle prototype of the tendon-actuated flexible robotic arm is manufactured to validate the dynamic model.The corresponding grasping experiments for objects of various shapes are also conducted to illustrate the excellent performance of the flexible robotic arm.
基金supported by the National Key R&D Program of China(2022YFA1604100)the National Natural Science Foundation of China(22302220,22372187,1972157,21972160,22402218)+2 种基金the National Science Fund for Distinguished Young Scholars of China(22225206)the Fundamental Research Program of Shanxi Province(202203021222403)the Youth Innovation Promotion Association CAS(2020179)。
文摘Carbon nanotube formation exemplifies atomically precise self-assembly,where atomic interactions dynamically engineer nanoscale architectures with emergent properties that transcend classical material boundaries.However,elucidating the transient molecular intermediates remains a critical mechanistic frontier.This study investigates the atomic-scale nucleation process of single-walled carbon nanotubes(SWCNTs)from acetylene on iron(Fe)clusters,utilizing GFN(-x)TB-based nanoreactor molecular dynamics simulations.The simulations reveal a consistent nucleation pathway,regardless of iron cluster size(Fe_(13),Fe_(38),Fe_(55)),where the chemisorption and dissociation of acetylene molecules on the Fe clusters lead to the formation of C_(2)H and C_(2)intermediates.These species then undergo oligomerization,initiating the growth of carbon chains.As the chains cross-link and cyclize,five-membered carbon rings are preferentially formed,which eventually evolve into six-membered rings and more complex sp2-hybridized carbon networks,resembling the cap structures of nascent SWCNTs.Although the nucleation mechanism remains similar across all cluster sizes,larger clusters show enhanced catalytic activity,leading to higher molecular weight hydrocarbons and more extensive carbocyclic networks due to their higher density of active sites per reacting molecule.Crucially,the study highlights the role of C_(2)H as the key active species in the carbon network formation process.These findings offer critical insights into the initial stages of SWCNT nucleation,contributing to a deeper understanding of the mechanisms driving SWCNT growth and guiding the development of optimized synthetic strategies.
文摘The charge carrier transport and recombination dynamics in the quantum dots-based light-emitting diodes(QLEDs)featuring multiple emitting layers(M-EMLs)has a great impact on the device performance.In this work,QLEDs based on M-EMLs separated by polyethyleneimine ethoxylated(PEIE)layer with different stacking sequences of blue(B),green(G),and red(R)QDs layer were used to intuitively explore the injection,transportation and recombination processes of the charge carriers in QLEDs by using the time-resolved electroluminescence(TrEL)spectra.From the TrEL spectra mea-surements,green and red emissions were obtained first in the QLEDs with the EMLs sequences of G/PEIE/B/PEIE/R and B/PEIE/R/PEIE/G along the direction of light emission,respectively.While the QLEDs adopt EMLs sequences of B/PEIE/G/PEIE/R,the blue,green and red emissions were obtained nearly at the same time.The above phenomenon can be attributed to different charge carrier transmission and radiation recombination process in the EMLs due to different valence band offsets and conduction band offsets between R-,G-and B-QDs by using different sequences of EMLs.White emission with coordi-nates of(0.31,0.31)and correlated color temperature(CCT)of 5916 K was obtained in the QLEDs with the EMLs se-quences of B/PEIE/G/PEIE/R,which can be attributed to the relative uniform emission of B-,G-and R-QDs due to the effec-tive injection and radiation recombination of charge carriers in each of the EMLs.The above results have great significance for further understanding and improving the performance of QLEDs with M-EMLs.
基金supported by the National Natural Science Foundation of China(72072047)the Fundamental Research Funds for the Central Universities(HIT.HSS.ESD202310)+3 种基金the Research Project on Graduates’Education and Teaching Reform of HIT(23MS011)the research Project on Higher Education of Heilongjiang Higher Education Association(23GJYBC011)the Natural Science Foundation of Shandong Province(ZR2023QG010)the Shandong Philosophy and Social Science Research Project(22CSDJ03).
文摘Resource management must attach importance to effective resource deployment.Aiming at the research of resource deployment system,firstly,as an important factor of resource deployment system,corporate technological innovation social responsibility(CISR)is analyzed.Based on this,this paper constructs a system dynamics model to analyze the changes in resource deployment system affected by CISR.The simulation model is developed using Venism personal learning edition(PLE).The results show that CISR,acted as a new factor affecting the resource deployment system,has a positive effect on resource deployment system performance.Moreover,when CISR exceeds the threshold value,the resource deployment system performance increases significantly faster,reflecting that the resource deployment system becomes more efficient.The results show that the method proposed in this paper is feasible and efficient.This research provides theoretical and practical implications for resource deployment system research.
基金supported by National Natural Science Foundation of China(Grant No.92266201).
文摘As the performance of the box-type multiple launch rocket system(BMLRS)improves,its mechanical structures,particularly the plane clearance design between the slider on the rocket and the guide inside the launch canister,have grown increasingly complex.However,deficiencies still exist in the current launch modeling theory for BMLRS.In this study,a multi-rigid-flexible-body launch dynamics model coupling the launch platform and rocket was established using the multibody system transfer matrix method and the Newton-Euler formulation.Furthermore,considering the bending of the launch canister,a detection algorithm for slider-guide plane clearance contact was proposed.To quantify the contact force and friction effect between the slider and guide,the contact force model and modified Coulomb model were introduced.Both the modal and launch tests were conducted.Additionally,the modal convergence was verified.By comparing the modal experiments and simulation results,the maximum relative error of the eigenfrequency is 3.29%.thereby verifying the accuracy of the developed BMLRS dynamics model.Furthermore,the launch test validated the proposed plane clearance contact model.Moreover,the study investigated the influence of various model parameters on the dynamic characteristics of BMLRS,including launch canister bending stiffness,slider and guide material,slider-guide clearance,slider length and layout.This analysis of influencing factors provides a foundation for future optimization in BMLRS design.
基金supported by the National Natural Science Foundation of China (Grant Number:12372093)。
文摘The launch dynamics theory for multibody systems emerges as an innovative and efficacious approach for the study of launch dynamics,capable of addressing the challenges of complex modeling,diminished computational efficiency,and imprecise analyses of system dynamic responses found in the dynamics research of intricate multi-rigid-flexible body systems,such as self-propelled artillery.This advancement aims to enhance the firing accuracy and launch safety of self-propelled artillery.Recognizing the shortfall of overlooking the band engraving process in existing theories,this study introduces a novel coupling calculation methodology for the launch dynamics of a self-propelled artillery multibody system.This method leverages the ABAQUS subroutine interface VUAMP to compute the dynamic response of the projectile and barrel during the launch process of large-caliber self-propelled artillery.Additionally,it examines the changes in projectile resistance and band deformation in relation to projectile motion throughout the band engraving process.Comparative analysis of the computational outcomes with experimental data evidences that the proposed method offers a more precise depiction of the launch process of self-propelled artillery,thereby enhancing the accuracy of launch dynamics calculations for self-propelled artillery.
基金Projects(51104078,51264023)supported by the National Natural Science Foundation of ChinaProject(2010CD022)supported by Yunnan Province Applied Basic Research Fund,China+2 种基金Project(IRT1250)supported by the Program for Innovative Research Team in University of Ministry of Education of ChinaProject(U1202271)supported by the National Natural Science Foundation of China-Yunnan United FundProject(KKZ3201252020)supported by Kunming University of Science and Technology for Talent Training,China
文摘The feasibility study of the AlCl(g) generated by Al_2O-AlCl_2-C system under vacuum was carried out by thermodynamic analysis and CASTEP package of the Material Studio program which was based on density functional theory(DFT) formalism. Thermodynamic calculations indicate that Al Cl and CO molecules can be formed under conditions of temperature 1760 K and the pressure of 60 Pa. The interaction of Al_2O and AlCl_2 with C shows that the chemical adsorption of Al_2O and AlCl_2 does take place on C(001) crystal plane, and at the same time, new chemical bond is formed between Al atom in Al_2O and Cl atoms from one of the Al—Cl bonds in AlCl_2. The results, after 1.25 ps dynamics simulation, indicate that adsorbed Al Cl molecules are generated and CO molecule will be formed in this system, and they will escape from C(001) surface after a longer period of dynamic simulation time. It means that the reaction of Al_2O and AlCl_2 with C can be carried out under given constraint condition.
基金Project(51175505)supported by the National Natural Science Foundation of China
文摘A nonlinear model of anti-backlash gear with time-varying friction and mesh stiffness was proposed for the further study on dynamic characteristics of anti-backlash gear. In order to improve the model precision, applied force analysis was completed in detail, and single or double tooth meshing states of two gear pairs at any timing were determined according to the meshing characteristic of anti-backlash gear. The influences of friction and variations of damping ratio on dynamic transmission error were analyzed finally by numerical calculation and the results show that anti-backlash gear can increase the composite mesh stiffness comparing with the mesh stiffness of the normal gear pair. At the pitch points where the frictions change their signs, additional impulsive effects are observed. The width of impulsive in the same value of center frequency is wider than that without friction, and the amplitude is lower. When gear pairs mesh in and out, damping can reduce the vibration and impact.
文摘In this paper we study the dynamic properties and stabilities of neural networks with delay-time (which includes the time-varying case) by differential inequalities and Lyapunov function approaches. The criteria of connective stability, robust stability, Lyapunov stability, asymptotic atability, exponential stability and Lagrange stability of neural networks with delay-time are established, and the results obtained are very useful for the design, implementation and application of adaptive learning neural networks.
基金supported by the fellowship of China Postdoctoral Science Foundation(Grant No.2021TQ0267)。
文摘The characteristic of easy sintering of aluminum nanoparticle(ANP)limits its application in solid propellants.Coating ANP with fluoropolymer could effectively improve its combustion performance.To find out how the coating layer inhibits sintering and promotes complete combustion of particles from an atomic view,a comparative study has been done for bare ANP and PTFE coated ANP by using reactive molecular dynamics simulations.The sintering process is quantified by shrinkage ratio and gyration radius.Our results show that,at the same heating rate and combustion temperatures,bare ANPs are sintered together after the temperature exceeds the melting point of aluminum but the decomposition of PTFE coating layer pushes particles away and increases reaction surface area by producing small Al-F clusters.The sintering of ANPs which are heated in PTFE is alleviated compared with particles heated in oxygen,but particles still sinter together due to the lack of intimate contact between PTFE and alumina surface.The effect of temperature on the combustion of PTFE coated ANPs is also studied from 1000 to3500 K.The number density analysis shows the particles will not be sintered at any temperature.Aluminum fluoride prefers diffusing to the external space and the remained particles are mainly composed of Al,C and O.Fast ignition simulations are performed by adopting micro canonical ensemble.With the expansion of aluminum core and the melting of alumina shell,bare ANPs are sintered into a liquid particle directly.For PTFE coated ANPs,the volatilization of gaseous aluminum fluoride products continually endows particles opposite momentum.
基金Project(2014QNB18) supported by the Fundamental Research Funds for the Central Universities of ChinaProject(2014CBO46300) supported by the National Basic Research Program of China
文摘Kinematics and dynamics analyses were performed for a spatial 3-revolute joint-revolute joint-clylindric pair(3-RRC) parallel manipulator.This 3-RRC parallel manipulator is composed of a moving platform,a base platform,and three revolute joint-revolute joint-column pair chains which connect the moving platform and the base platform.Firstly,kinematics analysis for 3-RRC parallel manipulator was conducted.Next,on the basis of Lagrange formula,a simply-structured dynamic model of 3-RRC parallel manipulator was derived.Finally,through a calculation example,the variation of motorial parameters of this 3-RRC parallel manipulator,equivalent moment of inertia,driving force/torque and energy consumption was discussed.The research findings have important significance for research and engineering projects such as analyzing dynamic features,mechanism optimization design and control of 3-RRC parallel manipulator.
基金Projects(6512009004A,51908119,U1706222)supported by the National Natural Science Foundation of ChinaProject(BK20190367)supported by the Natural Science Foundation of Jiangsu Province,China。
文摘The interface properties between hydrated cement paste(hcp)and aggregates largely determine the various performances of concrete.In this work,molecular dynamics simulations were employed to explore the atomistic interaction mechanisms between the commonly used aggregate phase calcite/silica and calcium silicate hydrates(C-S-H),as well as the effect of moisture.The results suggest that the C-S-H/calcite interface is relatively strong and stable under both dry and moist conditions,which is caused by the high-strength interfacial connections formed between calcium ions from calcite and high-polarity non-bridging oxygen atoms from the C-S-H surface.Silica can be also adsorbed on the dry C-S-H surface by the H-bonds;however,the presence of water molecules on the interface may substantially decrease the affinities.Furthermore,the dynamics interface separation tests of C-S-H/aggregates were also implemented by molecular dynamics.The shape of the calculated stress-separation distance curves obeys the quasi-static cohesive law obtained experimentally.The moisture conditions and strain rates were found to affect the separation process of C-S-H/silica.A wetter interface and smaller loading rate may lead to a lower adhesion strength.The mechanisms interpreted here may shed new lights on the understandings of hcp/aggregate interactions at a nano-length scale and creation of high performance cementitious materials.
文摘Studying the microstructure and intermolecular interactions of ionic liquid(IL)systems is of great importance.In this work,molecular dynamics(MD)simulations were performed on 1-butyl-3-methylimidazolium hexafluorophosphate([Bmim][PF6])+water+ethanol and[Bmim][PF6]+water+isopropanol ternary systems.Radial distribution functions were calculated,and the interaction energies between ion pairs and mixed solvents of different compositions were decomposed into Coulombic interaction energies and Lennard-Jones(LJ)potentials.The microstructure and intermolecular interactions of the ternary systems were studied based on the results,and the phase behaviors of the systems were discussed.The results show that water tends to interact with the anion and polar part of the cation,while alcohols prefer to interact with the anion and nonpolar part of the cation.The Coulombic interaction dominates over the anion-solvent interaction,while the LJ interaction dominates over the cation-solvent interaction.The association state of the ion pair has a smal effect on the LJ interaction,but a significant effect on the Coulombic interaction.
基金supported by the National Natural Science Foundation of China(Grant No.11832006).
文摘A deep understanding of explosive sensitivities and their factors is important for safe and reliable applications.However,quantitative prediction of the sensitivities is difficult.Here,reactive molecular dynamics simulation models for high-speed piston impacts on explosive supercells were established.Simulations were also performed to investigate shock-induced reactions of various high-energy explosives.The fraction of reacted explosive molecules in an initial supercell changed linearly with the propagation distance of the shock-wave front.The corresponding slope could be used as a reaction rate for a specific shock-loading velocity.Reaction rates that varied with the shock-loading pressure exhibited two-stage linearities with different slopes.The two inflection points corresponded to the initial and accelerated reactions,which respectively correlated to the thresholds of shock-induced ignition and detonation.Therefore,the ignition and detonation critical pressures could be determined.The sensitivity could then be a quantitative prediction of the critical pressure.The accuracies of the quantitative shock sensitivity predictions were verified by comparing the impact and shock sensitivities of common explosives and the characteristics of anisotropic shock-induced reactions.Molecular dynamics simulations quantitatively predict and rank shock sensitivities by using only crystal structures of the explosives.Overall,this method will enable the design and safe use of explosives.
基金Project(2007CB707706) supported by the National Basic Research Program of China Projects(51075327,10972179) supported by the National Natural Science Foundation of China+2 种基金 Project(SKLMT-KFKT-201011) supported by Open Foundation of State Key Laboratory of Mechanical Transmission,China Projects(2009JQ7006,2007E203) supported by the Natural Science Foundation of Shaanxi Province of China Projects(09JK680,07JK340) supported by the Natural Science Foundation of Department of Education of Shaanxi Province of China
文摘Based on the Reynolds equation with Reynolds boundary conditions, the Castelli method was employed to solve the Reynolds equation for oil lubrication upon bearings. By doing so, a profile of nonlinear oil film force of single-pad journal bearings is established. According to the structure of combination journal bearings, nonlinear oil film force of combination journal bearing is obtained by retrieval, interpolation and assembly techniques. As for symmetrical flexible Jeffcott rotor systems supported by combination journal bearings, the nonlinear motions of the center of the rotor are calculated by the self-adaptive Runge-Kutta method and Poincar6 mapping with different rotational speeds. The numerical results show that the system performance is slightly better when the pivot ratio changes from 0.5 to 0.6, and reveals nonlinear phenomena of periodic, period-doubing, quasi-periodic motion, etc.
基金Project (2005CB623703) supported by the National Key Fundamental Research and Development Program of ChinaProject (50474051) supported by the National Natural Science Foundation of ChinaProject (03JJY3080) supported by the Natural Science Foundation of Hunan Province, China
文摘The effects of CaO content in the range from 0 to 4.0%, and sintering temperature on the phase composition, relative density and electrical conductivity of 10NiO-NiFe2O4 composites doped with CaO were studied. The results show that there is no change of structure for NiO or NiFe2O4; there is apparent oxygen absorbing and releasing behavior during the heating process in air for 10NiO-NiFe2O4 composites. Introduction of CaO can accelerate the densification of 10NiO-NiFe2O4 composites. The maximum value of relative density is 98.75% for composite doped with 2.0% CaO and sintered at 1 200 ℃, which is beyond about 20% for the undoped composites. The sintering activated energy of sample containing 2% CaO decreases by 15.87 kJ/mol, compared with that of the undoped sample.
