In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the re...In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes.展开更多
To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitro...To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.展开更多
The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo...The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.展开更多
In the context of deep rock engineering,the in-situ stress state is of major importance as it plays an important role in rock dynamic response behavior.Thus,stress initialization becomes crucial and is the first step ...In the context of deep rock engineering,the in-situ stress state is of major importance as it plays an important role in rock dynamic response behavior.Thus,stress initialization becomes crucial and is the first step for the dynamic response simulation of rock mass in a high in-situ stress field.In this paper,stress initialization methods,including their principles and operating procedures for reproducing steady in-situ stress state in LS-DYNA,are first introduced.Then the most popular four methods,i.e.,explicit dynamic relaxation(DR)method,implicit-explicit sequence method,Dynain file method and quasi-static method,are exemplified through a case analysis by using the RHT and plastic hardening rock material models to simulate rock blasting under in-situ stress condition.Based on the simulations,it is concluded that the stress initialization results obtained by implicit-explicit sequence method and dynain file method are closely related to the rock material model,and the explicit DR method has an obvious advantage in solution time when compared to other methods.Besides that,it is recommended to adopt two separate analyses for the whole numerical simulation of rock mass under the combined action of in-situ stress and dynamic disturbance.展开更多
A new hydraulic system of a novel automatic transmission (AT) was designed. The dimension and structure of valves and cylinders were designed by theoretical calculation. The dynamic simulation model of hydraulic syste...A new hydraulic system of a novel automatic transmission (AT) was designed. The dimension and structure of valves and cylinders were designed by theoretical calculation. The dynamic simulation model of hydraulic system of AT was established by ITI-SimulationX. Simulation results and theoretical design results were compared to confirm the simulation model. Based on the confirmed simulation model, the simulation results of pressure and flow of the hydraulic system were analyzed. The dynamic simulation method is very helpful for designing and analyzing the performance of hydraulic system and further optimization design. The theoretical design method and dynamic simulation model are feasible for the real industrial applications. The research results can be used in hydraulic system design and optimization.展开更多
A mobile robot developed by Wuhan University for full-path hotline inspection on 220 kV transmission lines was presented. With 4 rotating joints and 2 translational ones, such robot is capable of traveling along non- ...A mobile robot developed by Wuhan University for full-path hotline inspection on 220 kV transmission lines was presented. With 4 rotating joints and 2 translational ones, such robot is capable of traveling along non- obstaclestraight-line segment and surmounting straight-line segment obstacles as well as transferring between two spans automatically. Lagrange’s equations were utilized to derive dynamic equations of all the links, including items of inertia, coupling inertia, Coriolis acceleration, centripetal acceleration and gravity. And a dynamic response experiment on elemental motions of robot prototype’s travelling along non-obstacle straight-line segment and surmounting obstacles was performed on 220 kV 1∶1 simulative overhanging transmission-line in laboratory. In addition, dynamic numerical simulation was conducted in the corresponding condition. Comparison and analysis on results of experiment and numerical simulation have validated theoretical model and simulation resolution. Therefore, the dynamic model formed hereunder can be used for the study of robot control.展开更多
A new concept of banana vibrating screen which has the same effect as traditional banana vibrating screen in a new way was put forward.The dynamic model of vibrating screen was established and its working principle wa...A new concept of banana vibrating screen which has the same effect as traditional banana vibrating screen in a new way was put forward.The dynamic model of vibrating screen was established and its working principle was analyzed when the action line of the exciting force did not act through the centroid of screen box.Moreover,the dynamic differential equations of centroid and screen surface were obtained.The motions of centroid and screen surface were simulated with actual parameters of the design example in Matlab/Simulink.The results show that not only the amplitude has a significant decrease from 9.38 to 4.10 mm,but also the throwing index and vibrating direction angle have a significant decrease from 10.49 to 4.59,and from 58.10° to 33.29°,respectively,along the screen surface,which indicates that motion characteristics of vibrating screen are consistent with those of traditional banana vibrating screen only by means of a single angle of screen surface.What's more,such banana vibrating screen of variable linear trajectory with greater processing capacity could be obtained by adjusting the relative position of force center and the centroid of screen box properly.展开更多
Force chains based mesoscale simulation is conducted to investigate the response behavior of aluminumpolytetrafluoroethylene(Al-PTFE)granular composites under a low-velocity impact.A two-dimensional model followed the...Force chains based mesoscale simulation is conducted to investigate the response behavior of aluminumpolytetrafluoroethylene(Al-PTFE)granular composites under a low-velocity impact.A two-dimensional model followed the randomly normal distribution of real Al particles size is developed.The dynamic compressive process of Al-PTFE composites with varied Al mass fraction is simulated and validated against the experiments.The results indicate that,force chains behavior governed by the number and the size of agglomerated Al particles,significantly affects the impact response of the material.The failure mode of the material evolves from shear failure of matrix to debonding failure of particles with increasing density.A high crack area of the material is critical mechanism to arouse the initiation reaction.The damage maintained by force chains during large plastic strain builds up more local stresses concentration to enhance a possible reaction performance.In addition,simulation is performed with identical mass fraction but various Al size distribution to explore the effects of size centralization and dispersion on the mechanical properties of materials.It is found that smaller sized Al particle of composites are more preferred than its bulky material in ultimate strength.Increasing dispersed degree is facilitated to create stable force chains in samples with comparable particle number.The simulation studies provide further insights into the plastic deformation,failure mechanism,and possible energy release capacity for Al-PTFE composites,which is helpful for further design and application of reactive materials.展开更多
Focused on the dynamics problems of a lunar lander during landing process, the whole process was analysed in detail, and the linear elastic model of the moon soil was established by means of experiments-analogic metho...Focused on the dynamics problems of a lunar lander during landing process, the whole process was analysed in detail, and the linear elastic model of the moon soil was established by means of experiments-analogic method. Combining the way of elastic impact with the way of velocity replacement, the dynamics model of damping free vibration dynamics model with 3-degree of freedom(DOF) for lunar lander is obtained according to the vibration mechanics elementary theory. Based on Lagrange equations and the energy principle, the damping free vibration differential equations for the lunar lander with 3-DOF are derived and the equations are solved in simulation ways by means of ADAMS software. The conclusions obtained can be used for the design and manufacture of lunar lander.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
With comprehensive considerations of the operational safety and collection efficiency for the tracked miner collecting the seafloor poly-metallic nodules, two new improved mining paths for the miner on the deep seaflo...With comprehensive considerations of the operational safety and collection efficiency for the tracked miner collecting the seafloor poly-metallic nodules, two new improved mining paths for the miner on the deep seafloor were proposed. Compared to the conventional mining path, the design principles and superiorities of the two new paths are that the miner turning with relative long radius should avoid large sinkage and high slip, so as to ensure its operational safety, while the space between its straight-line trajectories before and after the turning is optimum, which is designed as the total width of the miner, and collect nodules as more as possible, so as to ensure its collection efficiency. To realize the new mining paths, theoretical designs and quantitative calculations were carried out to determine the exact positions for the speed controls of the miner during its whole operation process. With the new dynamic model of the miner, and through regulations of the speeds of the left and right tracks of the miner on the exact motion positions according to the theoretical calculations, the two new improved mining paths for the miner on the seafloor were successfully simulated, thus the turning radius of the miner in the simulation is about 21.8 m, while the distance between the straight-line trajectories before and after the turning is about 5.2 m. The dynamic simulation results preliminarily prove the feasibility of these two new mining paths, and further can provide important theoretical guidance and useful technical reference for the practical tracked miner operation and control on the seafloor.展开更多
When underground cavities are subjected to explosive stress waves,a uniquely damaged zone may appear due to the combined effect of dynamic loading and static pre-load stress.In this study,a rate-dependent two-dimensio...When underground cavities are subjected to explosive stress waves,a uniquely damaged zone may appear due to the combined effect of dynamic loading and static pre-load stress.In this study,a rate-dependent two-dimensional rock dynamic constitutive model was established to investigate the dynamic fractures of rocks under different static stress conditions.The effects of the loading rate and peak amplitude of the blasting wave under different confining pressures and the vertical compressive coefficient(K_(0))were considered.The numerical simulated results reproduced the initiation and further propagation of primary radial crack fractures,which were in agreement with the experimental results.The dynamic loading rate,peak amplitude,static vertical compressive coefficient(K_(0))and confining pressure affected the evolution of fractures around the borehole.The heterogeneity parameter(m)plays an important role in the evolution of fractures around the borehole.The crack propagation path became more discontinuous and rougher in a smallerheterogeneity parameter case.展开更多
In this paper a class of real-time parallel modified Rosenbrock methods of numerical simulation is constructed for stiff dynamic systems on a multiprocessor system, and convergence and numerical stability of these met...In this paper a class of real-time parallel modified Rosenbrock methods of numerical simulation is constructed for stiff dynamic systems on a multiprocessor system, and convergence and numerical stability of these methods are discussed. A-stable real-time parallel formula of two-stage third-order and A(α)-stable real-time parallel formula with o ≈ 89.96° of three-stage fourth-order are particularly given. The numerical simulation experiments in parallel environment show that the class of algorithms is efficient and applicable, with greater speedup.展开更多
The phenomenological theory of sedimentation-thickening processes predicts the settling behavior of a flocculated suspension in dependence of two functions, the batch flux density function and the effective solid stre...The phenomenological theory of sedimentation-thickening processes predicts the settling behavior of a flocculated suspension in dependence of two functions, the batch flux density function and the effective solid stress. These functions were determined using batch settling tests. The governing equations for sedimentation were then solved numerically for these functions and the predictions were compared to the experimental results from pilot scale thickener tests. Firstly, the continuous tests were performed in the plexiglass pilot thickener at different feed flow rates and discharge rates and the solid volume fraction of discharge, the bed height and the time were recorded for each condition. These tests were also simulated and it was observed that there is a good agreement between the results of continuous tests and the results of dynamic simulation. Secondly, the discontinuous tests were performed in the plexiglass pilot thickener at different feed flow rates with a discharge rate of zero. The bed formation rate was determined for each condition. These tests were also simulated and it was observed that there is a good agreement between the results of discontinuous tests and the results of simulation.展开更多
According to the recently developed single-trough floating machine with the world's largest volume(inflatable mechanical agitation flotation machine with volume of 320 m3) in China, the gas-fluid two-phase flow in...According to the recently developed single-trough floating machine with the world's largest volume(inflatable mechanical agitation flotation machine with volume of 320 m3) in China, the gas-fluid two-phase flow in flotation cell was simulated using computational fluid dynamics method. It is shown that hexahedral mesh scheme is more suitable for the complex structure of the flotation cell than tetrahedral mesh scheme, and a mesh quality ranging from 0.7 to 1.0 is obtained. Comparative studies of the standard k-ε, k-ω and realizable k-ε turbulence models were carried out. It is indicated that the standard k-ε turbulence model could give a result relatively close to the practice and the liquid phase flow field is well characterized. In addition, two obvious recirculation zones are formed in the mixing zones, and the pressure on the rotor and stator is well characterized. Furthermore, the simulation results using improved standard k-ε turbulence model show that surface tension coefficient of 0.072, drag model of Grace and coefficient of 4, and lift coefficient of 0.001 can be achieved. The research results suggest that gas-fluid two-phase flow in large flotation cell can be well simulated using computational fluid dynamics method.展开更多
An improved whole model of beam pumping system was built. In the detail, for surface transmission system(STS), a new mathematical model was established considering the influence of some factors on the STS's torsio...An improved whole model of beam pumping system was built. In the detail, for surface transmission system(STS), a new mathematical model was established considering the influence of some factors on the STS's torsional vibration, such as the time variation characteristic of equivalent stiffness of belt and equivalent rotational inertia of crank. For the sucker rod string(SRS), an improved mathematical model was built considering the influence of some parameters on the SRS's longitudinal vibration, such as the nonlinear friction of plunger, hydraulic loss of pump and clearance leakage. The dynamic response and system efficiency of whole system were analyzed. The results show that there is a jumping phenomenon in the amplitude frequency curve, and the system efficiency is sensitive to motor power, pump diameter, stroke number, ratio of gas and oil, and submergence depth. The simulation results have important significance for improving the efficiency of beam pumping system.展开更多
Accurate 3-D fracture network model for rock mass in dam foundation is of vital importance for stability,grouting and seepage analysis of dam foundation.With the aim of reducing deviation between fracture network mode...Accurate 3-D fracture network model for rock mass in dam foundation is of vital importance for stability,grouting and seepage analysis of dam foundation.With the aim of reducing deviation between fracture network model and measured data,a 3-D fracture network dynamic modeling method based on error analysis was proposed.Firstly,errors of four fracture volume density estimation methods(proposed by ODA,KULATILAKE,MAULDON,and SONG)and that of four fracture size estimation methods(proposed by EINSTEIN,SONG and TONON)were respectively compared,and the optimal methods were determined.Additionally,error index representing the deviation between fracture network model and measured data was established with integrated use of fractal dimension and relative absolute error(RAE).On this basis,the downhill simplex method was used to build the dynamic modeling method,which takes the minimum of error index as objective function and dynamically adjusts the fracture density and size parameters to correct the error index.Finally,the 3-D fracture network model could be obtained which meets the requirements.The proposed method was applied for 3-D fractures simulation in Miao Wei hydropower project in China for feasibility verification and the error index reduced from 2.618 to 0.337.展开更多
The finite element method was used to solve fluid dynamic interaction problems between the crust and mantle of the Earth. To consider different mechanical behaviours, the lithosphere consisting of the crust and upper ...The finite element method was used to solve fluid dynamic interaction problems between the crust and mantle of the Earth. To consider different mechanical behaviours, the lithosphere consisting of the crust and upper mantle was simulated as fluid-saturated porous rocks, while the upper aesthenospheric part of the mantle was simulated as viscous fluids. Since the whole lithosphere was computationally simulated, the dynamic interaction between the crust and the upper mantle was appropriately considered. In particular, the mixing of mantle fluids and crustal fluids was simulated in the corresponding computational model. The related computational simulation results from an example problem demonstrate that the mantle fluids can flow into the crust and mix with the crustal fluids due to the resulting convective flows in the crust-mantle system. Likewise, the crustal fluids can also flow into the upper mantle and mix with the mantle fluids. This kind of fluids mixing and exchange is very important to the better understanding of the governing processes that control the ore body formation and mineralization in the upper crust of the Earth.展开更多
The effects of tensile temperatures ranging from 100 K to 900 K on the phase transition of hexagonal close-packed(HCP)zirconium were investigated by molecular dynamics simulations,which were combined with experimental...The effects of tensile temperatures ranging from 100 K to 900 K on the phase transition of hexagonal close-packed(HCP)zirconium were investigated by molecular dynamics simulations,which were combined with experimental observation under high resolution transmission electron microscopy.The results show that externally applied loading first induced the HCP to body-centered cubic(BCC)phase transition in the Pitsch-Schrader(PS)orientation relationship(OR).Then,the face-centered cubic(FCC)structure transformed from the BCC phase in the Bain path.However,the HCP-to-BCC transition was incomplete at 100 K and 300 K,resulting in a prismatic-type OR between the FCC and original HCP phase.Additionally,at the temperature ranging from 100 K to 600 K,the inverse BCC-to-HCP transition occurred locally following other variants of the PS OR,resulting in a basal-type relation between the newly generated HCP and FCC phases.A higher tensile temperature promoted the amount of FCC phase transforming into the BCC phase when the strain exceeded 45%.Besides,the crystal stretched at lower temperatures exhibits relatively higher strength but by the compromise of plasticity.This study reveals the deformation mechanisms in HCP-Zr at different temperatures,which may provide a better understanding of the deformation mechanism of zirconium alloys under different application environments.展开更多
Region partition(RP) is the key technique to the finite element parallel computing(FEPC),and its performance has a decisive influence on the entire process of analysis and computation.The performance evaluation index ...Region partition(RP) is the key technique to the finite element parallel computing(FEPC),and its performance has a decisive influence on the entire process of analysis and computation.The performance evaluation index of RP method for the three-dimensional finite element model(FEM) has been given.By taking the electric field of aluminum reduction cell(ARC) as the research object,the performance of two classical RP methods,which are Al-NASRA and NGUYEN partition(ANP) algorithm and the multi-level partition(MLP) method,has been analyzed and compared.The comparison results indicate a sound performance of ANP algorithm,but to large-scale models,the computing time of ANP algorithm increases notably.This is because the ANP algorithm determines only one node based on the minimum weight and just adds the elements connected to the node into the sub-region during each iteration.To obtain the satisfied speed and the precision,an improved dynamic self-adaptive ANP(DSA-ANP) algorithm has been proposed.With consideration of model scale,complexity and sub-RP stage,the improved algorithm adaptively determines the number of nodes and selects those nodes with small enough weight,and then dynamically adds these connected elements.The proposed algorithm has been applied to the finite element analysis(FEA) of the electric field simulation of ARC.Compared with the traditional ANP algorithm,the computational efficiency of the proposed algorithm has been shortened approximately from 260 s to 13 s.This proves the superiority of the improved algorithm on computing time performance.展开更多
文摘In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes.
基金supported by the National Natural Science Foundation of China (22275018)the Project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology)(Grant No.QNKT20-04)。
文摘To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
基金Project(41630642)supported by the Key Project of National Natural Science Foundation of ChinaProject(51974360)supported by the National Natural Science Foundation of ChinaProject(2018JJ3656)supported by the Natural Science Foundation of Hunan Province,China。
文摘In the context of deep rock engineering,the in-situ stress state is of major importance as it plays an important role in rock dynamic response behavior.Thus,stress initialization becomes crucial and is the first step for the dynamic response simulation of rock mass in a high in-situ stress field.In this paper,stress initialization methods,including their principles and operating procedures for reproducing steady in-situ stress state in LS-DYNA,are first introduced.Then the most popular four methods,i.e.,explicit dynamic relaxation(DR)method,implicit-explicit sequence method,Dynain file method and quasi-static method,are exemplified through a case analysis by using the RHT and plastic hardening rock material models to simulate rock blasting under in-situ stress condition.Based on the simulations,it is concluded that the stress initialization results obtained by implicit-explicit sequence method and dynain file method are closely related to the rock material model,and the explicit DR method has an obvious advantage in solution time when compared to other methods.Besides that,it is recommended to adopt two separate analyses for the whole numerical simulation of rock mass under the combined action of in-situ stress and dynamic disturbance.
基金Project(911901204) supported by Youth Innovation Foundation of Beijing University of Aeronautics and Astronautics
文摘A new hydraulic system of a novel automatic transmission (AT) was designed. The dimension and structure of valves and cylinders were designed by theoretical calculation. The dynamic simulation model of hydraulic system of AT was established by ITI-SimulationX. Simulation results and theoretical design results were compared to confirm the simulation model. Based on the confirmed simulation model, the simulation results of pressure and flow of the hydraulic system were analyzed. The dynamic simulation method is very helpful for designing and analyzing the performance of hydraulic system and further optimization design. The theoretical design method and dynamic simulation model are feasible for the real industrial applications. The research results can be used in hydraulic system design and optimization.
文摘A mobile robot developed by Wuhan University for full-path hotline inspection on 220 kV transmission lines was presented. With 4 rotating joints and 2 translational ones, such robot is capable of traveling along non- obstaclestraight-line segment and surmounting straight-line segment obstacles as well as transferring between two spans automatically. Lagrange’s equations were utilized to derive dynamic equations of all the links, including items of inertia, coupling inertia, Coriolis acceleration, centripetal acceleration and gravity. And a dynamic response experiment on elemental motions of robot prototype’s travelling along non-obstacle straight-line segment and surmounting obstacles was performed on 220 kV 1∶1 simulative overhanging transmission-line in laboratory. In addition, dynamic numerical simulation was conducted in the corresponding condition. Comparison and analysis on results of experiment and numerical simulation have validated theoretical model and simulation resolution. Therefore, the dynamic model formed hereunder can be used for the study of robot control.
基金Projects(50574091, 50774084) supported by the National Natural Science Foundation of ChinaProject(50921001) supported by the Innovative Research Group Science Foundation,ChinaProject supported by Jiangsu Scientific Researching Fund Project ("333" Project),China
文摘A new concept of banana vibrating screen which has the same effect as traditional banana vibrating screen in a new way was put forward.The dynamic model of vibrating screen was established and its working principle was analyzed when the action line of the exciting force did not act through the centroid of screen box.Moreover,the dynamic differential equations of centroid and screen surface were obtained.The motions of centroid and screen surface were simulated with actual parameters of the design example in Matlab/Simulink.The results show that not only the amplitude has a significant decrease from 9.38 to 4.10 mm,but also the throwing index and vibrating direction angle have a significant decrease from 10.49 to 4.59,and from 58.10° to 33.29°,respectively,along the screen surface,which indicates that motion characteristics of vibrating screen are consistent with those of traditional banana vibrating screen only by means of a single angle of screen surface.What's more,such banana vibrating screen of variable linear trajectory with greater processing capacity could be obtained by adjusting the relative position of force center and the centroid of screen box properly.
基金the National Natural Science Foundation of China(No.U1730112).
文摘Force chains based mesoscale simulation is conducted to investigate the response behavior of aluminumpolytetrafluoroethylene(Al-PTFE)granular composites under a low-velocity impact.A two-dimensional model followed the randomly normal distribution of real Al particles size is developed.The dynamic compressive process of Al-PTFE composites with varied Al mass fraction is simulated and validated against the experiments.The results indicate that,force chains behavior governed by the number and the size of agglomerated Al particles,significantly affects the impact response of the material.The failure mode of the material evolves from shear failure of matrix to debonding failure of particles with increasing density.A high crack area of the material is critical mechanism to arouse the initiation reaction.The damage maintained by force chains during large plastic strain builds up more local stresses concentration to enhance a possible reaction performance.In addition,simulation is performed with identical mass fraction but various Al size distribution to explore the effects of size centralization and dispersion on the mechanical properties of materials.It is found that smaller sized Al particle of composites are more preferred than its bulky material in ultimate strength.Increasing dispersed degree is facilitated to create stable force chains in samples with comparable particle number.The simulation studies provide further insights into the plastic deformation,failure mechanism,and possible energy release capacity for Al-PTFE composites,which is helpful for further design and application of reactive materials.
文摘Focused on the dynamics problems of a lunar lander during landing process, the whole process was analysed in detail, and the linear elastic model of the moon soil was established by means of experiments-analogic method. Combining the way of elastic impact with the way of velocity replacement, the dynamics model of damping free vibration dynamics model with 3-degree of freedom(DOF) for lunar lander is obtained according to the vibration mechanics elementary theory. Based on Lagrange equations and the energy principle, the damping free vibration differential equations for the lunar lander with 3-DOF are derived and the equations are solved in simulation ways by means of ADAMS software. The conclusions obtained can be used for the design and manufacture of lunar lander.
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(DYXM-115-04-02-01) supported by the National Deep-sea Technology Project of Development and Research, ChinaProject(2011QNZT058) supported by the Fundamental Research Funds for the Central Universities, ChinaProject(51105386) supported by the National Natural Science Foundation of China
文摘With comprehensive considerations of the operational safety and collection efficiency for the tracked miner collecting the seafloor poly-metallic nodules, two new improved mining paths for the miner on the deep seafloor were proposed. Compared to the conventional mining path, the design principles and superiorities of the two new paths are that the miner turning with relative long radius should avoid large sinkage and high slip, so as to ensure its operational safety, while the space between its straight-line trajectories before and after the turning is optimum, which is designed as the total width of the miner, and collect nodules as more as possible, so as to ensure its collection efficiency. To realize the new mining paths, theoretical designs and quantitative calculations were carried out to determine the exact positions for the speed controls of the miner during its whole operation process. With the new dynamic model of the miner, and through regulations of the speeds of the left and right tracks of the miner on the exact motion positions according to the theoretical calculations, the two new improved mining paths for the miner on the seafloor were successfully simulated, thus the turning radius of the miner in the simulation is about 21.8 m, while the distance between the straight-line trajectories before and after the turning is about 5.2 m. The dynamic simulation results preliminarily prove the feasibility of these two new mining paths, and further can provide important theoretical guidance and useful technical reference for the practical tracked miner operation and control on the seafloor.
基金Projects(51878190,51779031,51678170)supported by the National Natural Science Foundation of China。
文摘When underground cavities are subjected to explosive stress waves,a uniquely damaged zone may appear due to the combined effect of dynamic loading and static pre-load stress.In this study,a rate-dependent two-dimensional rock dynamic constitutive model was established to investigate the dynamic fractures of rocks under different static stress conditions.The effects of the loading rate and peak amplitude of the blasting wave under different confining pressures and the vertical compressive coefficient(K_(0))were considered.The numerical simulated results reproduced the initiation and further propagation of primary radial crack fractures,which were in agreement with the experimental results.The dynamic loading rate,peak amplitude,static vertical compressive coefficient(K_(0))and confining pressure affected the evolution of fractures around the borehole.The heterogeneity parameter(m)plays an important role in the evolution of fractures around the borehole.The crack propagation path became more discontinuous and rougher in a smallerheterogeneity parameter case.
基金This project was supported by the National Natural Science Foundation of China (No. 19871080).
文摘In this paper a class of real-time parallel modified Rosenbrock methods of numerical simulation is constructed for stiff dynamic systems on a multiprocessor system, and convergence and numerical stability of these methods are discussed. A-stable real-time parallel formula of two-stage third-order and A(α)-stable real-time parallel formula with o ≈ 89.96° of three-stage fourth-order are particularly given. The numerical simulation experiments in parallel environment show that the class of algorithms is efficient and applicable, with greater speedup.
文摘The phenomenological theory of sedimentation-thickening processes predicts the settling behavior of a flocculated suspension in dependence of two functions, the batch flux density function and the effective solid stress. These functions were determined using batch settling tests. The governing equations for sedimentation were then solved numerically for these functions and the predictions were compared to the experimental results from pilot scale thickener tests. Firstly, the continuous tests were performed in the plexiglass pilot thickener at different feed flow rates and discharge rates and the solid volume fraction of discharge, the bed height and the time were recorded for each condition. These tests were also simulated and it was observed that there is a good agreement between the results of continuous tests and the results of dynamic simulation. Secondly, the discontinuous tests were performed in the plexiglass pilot thickener at different feed flow rates with a discharge rate of zero. The bed formation rate was determined for each condition. These tests were also simulated and it was observed that there is a good agreement between the results of discontinuous tests and the results of simulation.
基金Project(51074027)supported by the National Natural Science Foundation of China
文摘According to the recently developed single-trough floating machine with the world's largest volume(inflatable mechanical agitation flotation machine with volume of 320 m3) in China, the gas-fluid two-phase flow in flotation cell was simulated using computational fluid dynamics method. It is shown that hexahedral mesh scheme is more suitable for the complex structure of the flotation cell than tetrahedral mesh scheme, and a mesh quality ranging from 0.7 to 1.0 is obtained. Comparative studies of the standard k-ε, k-ω and realizable k-ε turbulence models were carried out. It is indicated that the standard k-ε turbulence model could give a result relatively close to the practice and the liquid phase flow field is well characterized. In addition, two obvious recirculation zones are formed in the mixing zones, and the pressure on the rotor and stator is well characterized. Furthermore, the simulation results using improved standard k-ε turbulence model show that surface tension coefficient of 0.072, drag model of Grace and coefficient of 4, and lift coefficient of 0.001 can be achieved. The research results suggest that gas-fluid two-phase flow in large flotation cell can be well simulated using computational fluid dynamics method.
基金Projects(50974108,51174175) supported by the National Natural Science Foundation of China
文摘An improved whole model of beam pumping system was built. In the detail, for surface transmission system(STS), a new mathematical model was established considering the influence of some factors on the STS's torsional vibration, such as the time variation characteristic of equivalent stiffness of belt and equivalent rotational inertia of crank. For the sucker rod string(SRS), an improved mathematical model was built considering the influence of some parameters on the SRS's longitudinal vibration, such as the nonlinear friction of plunger, hydraulic loss of pump and clearance leakage. The dynamic response and system efficiency of whole system were analyzed. The results show that there is a jumping phenomenon in the amplitude frequency curve, and the system efficiency is sensitive to motor power, pump diameter, stroke number, ratio of gas and oil, and submergence depth. The simulation results have important significance for improving the efficiency of beam pumping system.
基金Project(51321065)supported by the Innovative Research Groups of the National Natural Science Foundation of ChinaProject(2013CB035904)supported by the National Basic Research Program of China(973 Program)Project(51439005)supported by the National Natural Science Foundation of China
文摘Accurate 3-D fracture network model for rock mass in dam foundation is of vital importance for stability,grouting and seepage analysis of dam foundation.With the aim of reducing deviation between fracture network model and measured data,a 3-D fracture network dynamic modeling method based on error analysis was proposed.Firstly,errors of four fracture volume density estimation methods(proposed by ODA,KULATILAKE,MAULDON,and SONG)and that of four fracture size estimation methods(proposed by EINSTEIN,SONG and TONON)were respectively compared,and the optimal methods were determined.Additionally,error index representing the deviation between fracture network model and measured data was established with integrated use of fractal dimension and relative absolute error(RAE).On this basis,the downhill simplex method was used to build the dynamic modeling method,which takes the minimum of error index as objective function and dynamically adjusts the fracture density and size parameters to correct the error index.Finally,the 3-D fracture network model could be obtained which meets the requirements.The proposed method was applied for 3-D fractures simulation in Miao Wei hydropower project in China for feasibility verification and the error index reduced from 2.618 to 0.337.
基金Project(10872219) supported by the National Natural Science Foundation of China
文摘The finite element method was used to solve fluid dynamic interaction problems between the crust and mantle of the Earth. To consider different mechanical behaviours, the lithosphere consisting of the crust and upper mantle was simulated as fluid-saturated porous rocks, while the upper aesthenospheric part of the mantle was simulated as viscous fluids. Since the whole lithosphere was computationally simulated, the dynamic interaction between the crust and the upper mantle was appropriately considered. In particular, the mixing of mantle fluids and crustal fluids was simulated in the corresponding computational model. The related computational simulation results from an example problem demonstrate that the mantle fluids can flow into the crust and mix with the crustal fluids due to the resulting convective flows in the crust-mantle system. Likewise, the crustal fluids can also flow into the upper mantle and mix with the mantle fluids. This kind of fluids mixing and exchange is very important to the better understanding of the governing processes that control the ore body formation and mineralization in the upper crust of the Earth.
基金Projects(51901248,51828102)supported by the National Natural Science Foundation of ChinaProject(2018JJ3649)supported by the Natural Science Foundation of Hunan Province,ChinaProject(2019CX026)supported by the Innovation-driven Plan in Central South University,China。
文摘The effects of tensile temperatures ranging from 100 K to 900 K on the phase transition of hexagonal close-packed(HCP)zirconium were investigated by molecular dynamics simulations,which were combined with experimental observation under high resolution transmission electron microscopy.The results show that externally applied loading first induced the HCP to body-centered cubic(BCC)phase transition in the Pitsch-Schrader(PS)orientation relationship(OR).Then,the face-centered cubic(FCC)structure transformed from the BCC phase in the Bain path.However,the HCP-to-BCC transition was incomplete at 100 K and 300 K,resulting in a prismatic-type OR between the FCC and original HCP phase.Additionally,at the temperature ranging from 100 K to 600 K,the inverse BCC-to-HCP transition occurred locally following other variants of the PS OR,resulting in a basal-type relation between the newly generated HCP and FCC phases.A higher tensile temperature promoted the amount of FCC phase transforming into the BCC phase when the strain exceeded 45%.Besides,the crystal stretched at lower temperatures exhibits relatively higher strength but by the compromise of plasticity.This study reveals the deformation mechanisms in HCP-Zr at different temperatures,which may provide a better understanding of the deformation mechanism of zirconium alloys under different application environments.
基金Project(61273187)supported by the National Natural Science Foundation of ChinaProject(61321003)supported by the Foundation for Innovative Research Groups of the National Natural Science Foundation of China
文摘Region partition(RP) is the key technique to the finite element parallel computing(FEPC),and its performance has a decisive influence on the entire process of analysis and computation.The performance evaluation index of RP method for the three-dimensional finite element model(FEM) has been given.By taking the electric field of aluminum reduction cell(ARC) as the research object,the performance of two classical RP methods,which are Al-NASRA and NGUYEN partition(ANP) algorithm and the multi-level partition(MLP) method,has been analyzed and compared.The comparison results indicate a sound performance of ANP algorithm,but to large-scale models,the computing time of ANP algorithm increases notably.This is because the ANP algorithm determines only one node based on the minimum weight and just adds the elements connected to the node into the sub-region during each iteration.To obtain the satisfied speed and the precision,an improved dynamic self-adaptive ANP(DSA-ANP) algorithm has been proposed.With consideration of model scale,complexity and sub-RP stage,the improved algorithm adaptively determines the number of nodes and selects those nodes with small enough weight,and then dynamically adds these connected elements.The proposed algorithm has been applied to the finite element analysis(FEA) of the electric field simulation of ARC.Compared with the traditional ANP algorithm,the computational efficiency of the proposed algorithm has been shortened approximately from 260 s to 13 s.This proves the superiority of the improved algorithm on computing time performance.
