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
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.
