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
During the propagation of high-power lasers within internal channels,the laser beam heats the propagation medium,causing the thermal blooming effect that degrades the beam quality at the output.The intricate configura...During the propagation of high-power lasers within internal channels,the laser beam heats the propagation medium,causing the thermal blooming effect that degrades the beam quality at the output.The intricate configuration of the optical path within the internal channel necessitates complex and time-consuming efforts to assess the impact of thermal blooming effect on the optical path.To meet the engineering need for rapid evaluation of thermal blooming effect in optical paths,this study proposed a rapid simulation method for the thermal blooming effect in internal optical paths based on the finite element method.This method discretized the fluid region into infinitesimal elements and employed finite element method for flow field analysis.A simplified analytical model of the flow field region in complex internal channels was established,and regions with similar thermal blooming effect were divided within this model.Based on the calculated optical path differences within these regions,numerical simulations of phase distortion caused by thermal blooming were conducted.The calculated result were compared with those obtained using the existing methods.The findings reveal that for complex optical paths,the discrepancy between the two approaches is less than 3.6%,with similar phase distortion patterns observed.For L-type units,this method and the existing methods identify the same primary factors influencing aberrations and exhibit consistent trends in their variation.This method was used to analyze the impact of thermal blooming effect in a straight channel under different gravity directions.The results show that phase distortion varies with changes in the direction of gravity,and the magnitude of the phase difference is strongly correlated with the component of gravity perpendicular to the optical axis.Compared to the existing methods,this approach offers greater flexibility,obviates the need for complex custom analysis programming.The analytical results of this method enable a rapid assessment of the thermal blooming effect in optical paths within the internal channel.This is especially useful during the engineering design.These results also provide crucial references for developing strategies to suppress thermal blooming effect.展开更多
Al-Cu-Mg-Ag alloys have become a research hotspot because of its good heat resistance.Its excellent mechanical properties are inseparable from the regulation of the structure by researchers.The method of material stru...Al-Cu-Mg-Ag alloys have become a research hotspot because of its good heat resistance.Its excellent mechanical properties are inseparable from the regulation of the structure by researchers.The method of material structure simulation has become more and more perfect.This study employs numerical simulation to investigate the microstructure evolution of Al-Cu-Mg-Ag alloys during solidification with the aim of controlling its structure.The size distribution of Ti-containing particles in an Al-Ti-B master alloy was characterized via microstructure observation,serving as a basis for optimizing the nucleation density parameters for particles of varying radii in the phase field model.The addition of refiner inhibited the growth of dendrites and no longer produced coarse dendrites.With the increase of refiner,the grains gradually tended to form cellular morphology.The refined grains were about 100μm in size.Experimental validation of the simulated as-cast grain morphology was conducted.The samples were observed by metallographic microscope and scanning electron microscope.The addition of refiner had a significant effect on the refinement of the alloy,and the average grain size after refinement was also about 100μm.At the same time,the XRD phase identification of the alloy was carried out.The observation of the microstructure morphology under the scanning electron microscope showed that the precipitated phase was mainly concentrated on the grain boundary.The Al_(2)Cu accounted for about 5%,and the matrix phase FCC accounted for about 95%,which also corresponded well with the simulation results.展开更多
Model-based system-of-systems(SOS)engineering(MBSoSE)is becoming a promising solution for the design of SoS with increasing complexity.However,bridging the models from the design phase to the simulation phase poses si...Model-based system-of-systems(SOS)engineering(MBSoSE)is becoming a promising solution for the design of SoS with increasing complexity.However,bridging the models from the design phase to the simulation phase poses significant challenges and requires an integrated approach.In this study,a unified requirement modeling approach is proposed based on unified architecture framework(UAF).Theoretical models are proposed which compose formalized descriptions from both topdown and bottom-up perspectives.Based on the description,the UAF profile is proposed to represent the SoS mission and constituent systems(CS)goal.Moreover,the agent-based simulation information is also described based on the overview,design concepts,and details(ODD)protocol as the complement part of the SoS profile,which can be transformed into different simulation platforms based on the eXtensible markup language(XML)technology and model-to-text method.In this way,the design of the SoS is simulated automatically in the early design stage.Finally,the method is implemented and an example is given to illustrate the whole process.展开更多
Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of poros...Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.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
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
Coal mine belt fire develops very rapidly and is difficult to control. If not suppressed quickly, a belt fire could easily lead to airflow disorder and undermine the ventilation system. However, belt fire can be preve...Coal mine belt fire develops very rapidly and is difficult to control. If not suppressed quickly, a belt fire could easily lead to airflow disorder and undermine the ventilation system. However, belt fire can be prevented effectively by establishing fire airflow control system. In this work, the 5th belt roadway of Kongzhuang coal mine was taken as the object of investigation, where geometrical models of this roadway were established firstly. Then, based on mathematical model of fire smoke flow, the CO volume fraction, smoke density distribution, air temperature and pollutant velocity vector in the roadway before and after taking airflow control measures were simulated by using Fluent software. It can be known from the simulation that with the normal ventilation status in 5th belt roadway, the countercurrent of smoke does not happen when a fire occurs; the roadway's section is almost filled with CO at 10 m downstream from the fire source, and with air velocity getting stable gradually, the CO concentration reaches about 15 %. After taking airflow control measures, the effect range of temperature field which are harmful to the miners decreases from 69 m to 30 m; and the distance of the roadway fully filled with CO is 5 m farther than that before taking measures. Finally, according to the numerical simulation results and the actual condition of the belt roadway, the warning and automatic remote airflow control system with short-circuit method for the 5th belt roadway was designed to guarantee the safety production.展开更多
Aptamers are a type of single-chain oligonucleotide that can combine with a specific target.Due to their simple preparation,easy modification,stable structure and reusability,aptamers have been widely applied as bioch...Aptamers are a type of single-chain oligonucleotide that can combine with a specific target.Due to their simple preparation,easy modification,stable structure and reusability,aptamers have been widely applied as biochemical sensors for medicine,food safety and environmental monitoring.However,there is little research on aptamer-target binding mechanisms,which limits their application and development.Computational simulation has gained much attention for revealing aptamer-target binding mechanisms at the atomic level.This work summarizes the main simulation methods used in the mechanistic analysis of aptamer-target complexes,the characteristics of binding between aptamers and different targets(metal ions,small organic molecules,biomacromolecules,cells,bacteria and viruses),the types of aptamer-target interactions and the factors influencing their strength.It provides a reference for further use of simulations in understanding aptamer-target binding mechanisms.展开更多
To study the anti-explosion protection effect of polyurea coating on reinforced concrete box girder,two segmental girder specimens were made at a scale of 1:3,numbered as G(without polyurea coating)and PCG(with polyur...To study the anti-explosion protection effect of polyurea coating on reinforced concrete box girder,two segmental girder specimens were made at a scale of 1:3,numbered as G(without polyurea coating)and PCG(with polyurea coating).The failure characteristics and dynamic responses of the specimens were compared through conducting explosion tests.The reliability of the numerical simulation using LS-DYNA software was verified by the test results.The effects of different scaled distances,reinforcement ratios,concrete strengths,coating thicknesses and ranges of polyurea were studied.The results show that the polyurea coating can effectively enhance the anti-explosion performance of the girder.The top plate of middle chamber in specimen G forms an elliptical penetrating hole,while that in specimen PCG only shows a very slight local dent.The peak vertical displacement and residual displacement of PCG decrease by 74.8% and 73.7%,respectively,compared with those of specimen G.For the TNT explosion with small equivalent,the polyurea coating has a more significant protective effect on reducing the size of fracture.With the increase of TNT equivalent,the protective effect of polyurea on reducing girder displacement becomes more significant.The optimal reinforcement ratio,concrete strength,thickness and range of polyurea coating were also drawn.展开更多
In order to improve the overall resilience of the urban infrastructures, it is required to conduct blast resistant design for important building structures in the city. For complex terrain in the city, it is recommend...In order to improve the overall resilience of the urban infrastructures, it is required to conduct blast resistant design for important building structures in the city. For complex terrain in the city, it is recommended to determine the blast load on the structures via numerical simulation. Since the mesh size of the numerical model highly depends on the explosion scenario, there is no generally applicable approach for the mesh size selection. An efficient method to determine the mesh size of the numerical model of near-ground detonation based on explosion scenarios is proposed in this study. The effect of mesh size on the propagation of blast wave under different explosive weights was studied, and the correlations between the mesh size effect and the charge weight or the scaled distance was described. Based on the principle of the finite element method and Hopkinson-Cranz scaling law, a mesh size measurement unit related to the explosive weight was proposed as the criterion for determining the mesh size in the numerical simulation. Finally, the applicability of the method proposed in this paper was verified by comparing the results from numerical simulation and the explosion tests and was verified in AUTODYN.展开更多
The simulation model Tunev（tunnel evacuation） was developed for people＇s evacuation in tunnel fire. It contains simple database of the people＇s behavioral reaction and structure characteristic parameters of tunnel...The simulation model Tunev（tunnel evacuation） was developed for people＇s evacuation in tunnel fire. It contains simple database of the people＇s behavioral reaction and structure characteristic parameters of tunnel fireproofing. The model can be used to calculate the total evacuation time in various scenes when fire occurs in the different locations of the tunnel. Combined with fire simulation soft ware CFD- POENICS3.5, Tunev model can be used to calculate the fire danger coming time; by comparing with these two kinds of time, it can be used to assess the safety of the evacuation, and the evacuation process also have a dynamic demo. The simulation results show that the Tunev model can be used to predict the reliability of safe evacuation for people in tunnel fire and provide references for people＇s safe escape scheme. Some relevant concepts of the model were described and an evacuation simulation of a typical tunnel case, i.e. Xuefeng Mountain Tunnel was performed by using this model. And the model＇s validation and actual aoolication were also described.展开更多
The reverse magnetohydrodynamic(MHD)energy bypass technology is a promising energy redis⁃tribution technology in the scramjet system,in augmented with a power generation equipment to supply the neces⁃sary long-distanc...The reverse magnetohydrodynamic(MHD)energy bypass technology is a promising energy redis⁃tribution technology in the scramjet system,in augmented with a power generation equipment to supply the neces⁃sary long-distance flight airframe power.In this paper,a computational model of the scramjet magnetohydrody⁃namic channel is developed and verified by using the commercial software Fluent.It is found that when the mag⁃netic induction intensity is 1,2,3,4 T,the power generation efficiency is 22.5%,22.3%,22.0%,21.5%,and decreases with the increase of the magnetic induction intensity,and the enthalpy extraction rate is 0.026%,0.1%,0.21%,0.34%,and increases with the increase of the magnetic induction intensity.The deceleration ef⁃fect of electromagnetic action on the airflow in the power channel increases with the increase of magnetic induc⁃tion intensity.The stronger the magnetic field intensity,the more obvious the decreasing effect of fluid Mach num⁃ber in the channel.The power generation efficiency decreases as the magnetic induction intensity increases and the enthalpy extraction rate is reversed.As the local currents gathering at inlet and outlet of the power generation area,total temperature and enthalpy along the flow direction do not vary linearly,and there are maximum and minimum values at inlet and outlet.Increasing the number of electrodes can effectively regulate the percentage of Joule heat dissipation,which can improve the power generation efficiency.展开更多
To investigate the process optimizationof Cu-en/AP composite microspheres preparation via electrostatic spraying,and to reveal the effects of droplet properties and flow rate variations on the experimental results dur...To investigate the process optimizationof Cu-en/AP composite microspheres preparation via electrostatic spraying,and to reveal the effects of droplet properties and flow rate variations on the experimental results during the electrostatic spraying process,the prepared process parameters of Cu-en/AP composite microspheres by electrostatic spray method under the orthogonal experimental design simulated by ANSYS(Fluent).The influence of flow rate,solvent ratio,and solid mass on the experimental results is examined using a controlled variable method.The results indicate that under the conditions of a flow rate of 2.67×10^(-3)kg/s an acetone-to-deionized water ratio of 1.5∶1.0,and a solid mass of 200 mg,the theoretical particle size of the composite microspheres can reach e nanoscale.Droplet trajectories in the electric field remain stable without significant deviation.The simulation results show that particle diameter decreases with increasing flow rate,with the trend leveling off around a flow rate of 1×10^(-3)kg/s.As the solvent ratio increases(with higher acetone content),particle diameter initially decreases,reaching a minimum around a ratio of 1.5∶1.0 before gradually increasing.Increasing the solid mass also reduces the particle diameter,with a linear increase in diameter observed at around 220 mg.Cu-en/AP composite microspheres with nanoscale dimensions were confirmed under these conditions by the final SEM images.展开更多
The geometric accuracy of topographic mapping with high-resolution remote sensing images is inevita-bly affected by the orbiter attitude jitter.Therefore,it is necessary to conduct preliminary research on the stereo m...The geometric accuracy of topographic mapping with high-resolution remote sensing images is inevita-bly affected by the orbiter attitude jitter.Therefore,it is necessary to conduct preliminary research on the stereo mapping camera equipped on lunar orbiter before launching.In this work,an imaging simulation method consid-ering the attitude jitter is presented.The impact analysis of different attitude jitter on terrain undulation is conduct-ed by simulating jitter at three attitude angles,respectively.The proposed simulation method is based on the rigor-ous sensor model,using the lunar digital elevation model(DEM)and orthoimage as reference data.The orbit and attitude of the lunar stereo mapping camera are simulated while considering the attitude jitter.Two-dimensional simulated stereo images are generated according to the position and attitude of the orbiter in a given orbit.Experi-mental analyses were conducted by the DEM with the simulated stereo image.The simulation imaging results demonstrate that the proposed method can ensure imaging efficiency without losing the accuracy of topographic mapping.The effect of attitude jitter on the stereo mapping accuracy of the simulated images was analyzed through a DEM comparison.展开更多
In order to research spread law and distribution law of temperature nearby fire sources on roadway in mine, according to combustion theory and other basic, the theory model of temperature attenuation was determined un...In order to research spread law and distribution law of temperature nearby fire sources on roadway in mine, according to combustion theory and other basic, the theory model of temperature attenuation was determined under unsteady heat-exchange between wind and roadway wall. The full-size roadway fire simulation experiments were carried out in Chongqing Research Institute of China Coal Technology & Engineering Group Corporation. The development processes of mine fire and flow pattern of high temperature gas were analyzed. Experimental roadway is seen as physical model, and through using CFD software, the processes of mine fire have been simulated on computer. The results show that, after fire occurs, if the wind speed is less than the minimum speed which can prevent smoke from rolling back, then the smaller wind speed can cause smoke to roll back easily. Hot plume will lead to secondary disasters in upwind side. Because of roadway wall, hot plume released from roadway fire zone has caused the occurrence of the ceiling jet, and the hot plume has been forced down. Whereas, owing to the higher temperature, buoyancy effect is more obvious. Therefore, smoke rises gradually along the roadway in the flow process, and the hierarchical interface appears wavy.Oxygen-enriched combustion and fuel-enriched combustion are the two kinds of combustion states of fire. The oxygen content of downwind side of fire is maintained at around 15% for oxygen-enriched combustion, and the oxygen content of downwind side of fire is maintained at around 2% for fuel-enriched combustion. Furthermore, fuel-enriched combustion can lead to secondary disasters easily.展开更多
To investigate the in vitro digestion and fermentation properties of soybean oligosaccharides(SBOS)extracted from defatted soybean meal,the changes in monosaccharide composition and molecular mass were analyzed.Subseq...To investigate the in vitro digestion and fermentation properties of soybean oligosaccharides(SBOS)extracted from defatted soybean meal,the changes in monosaccharide composition and molecular mass were analyzed.Subsequently,the effect of SBOS on microbial community structure and metabolites was studied by 16S rRNA gene sequencing and untargeted metabolomics based on liquid chromatography-mass spectrometry.Results showed that SBOS was not easily enzymolyzed during simulated digestion and could reach the large intestine through the digestive system.The significant decrease in the molecular mass of SBOS after in vitro fermentation indicated its utilization by the gut microbiota,which increased the contents of short-chain fatty acids and lactic acid,thereby reducing the pH of the fermentation broth.Moreover,the core community was found to consist of Blautia,Lactobacillaceae,and Pediococcus.SBOS up-regulated beneficial differential metabolites such as myo-inositol,lactose,and glucose,which were closely related to galactose,amino sugar,and nucleotide sugar metabolism.This study will provide a reference for exploring the relationship between the gut microbiota and the metabolites of SBOS,and provide a basis for the development and application of SBOS as an ingredient for functional products.展开更多
The assembly of a protein complex is very important for its biological function,which can be investigated by determining the order of assembly/disassembly of its protein subunits.Although static structures of many pro...The assembly of a protein complex is very important for its biological function,which can be investigated by determining the order of assembly/disassembly of its protein subunits.Although static structures of many protein com-plexes are available in the protein data bank,their assembly/disassembly orders of subunits are largely unknown.In addition to experimental techniques for studying subcomplexes in the assembly/disassembly of a protein complex,computational methods can be used to predict the assembly/disassembly order.Since sampling is a nontrivial issue in simulating the assembly/disassembly process,coarse-grained simulations are more efficient than atomic simulations are.In this work,we developed computational protocols for predicting the assembly/disassembly orders of protein complexes via coarse-grained simulations.The protocols were illustrated via two protein complexes,and the predicted assembly/disassembly orders were consistent with the available experimental data.展开更多
Considering the fact that the temperature distribution in furnace of a tangential fired pulverized coal boiler is difficult to be measured and monitored, two-stage numerical simulation method was put forward. First, m...Considering the fact that the temperature distribution in furnace of a tangential fired pulverized coal boiler is difficult to be measured and monitored, two-stage numerical simulation method was put forward. First, multi-field coupling simulation in typical work conditions was carried out off-line with the software CFX-4.3, and then the expression of temperature profile varying with operating parameter was obtained. According to real-time operating parameters, the temperature at arbitrary point of the furnace can be calculated by using this expression. Thus the temperature profile can be shown on-line and monitoring for combustion state in the furnace is realized. The simul-(ation) model was checked by the parameters measured in an operating boiler, (DG130-9.8/540.) The maximum of relative error is less than 12% and the absolute error is less than 120℃, which shows that the proposed two-stage simulation method is reliable and able to satisfy the requirement of industrial application.展开更多
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.
文摘During the propagation of high-power lasers within internal channels,the laser beam heats the propagation medium,causing the thermal blooming effect that degrades the beam quality at the output.The intricate configuration of the optical path within the internal channel necessitates complex and time-consuming efforts to assess the impact of thermal blooming effect on the optical path.To meet the engineering need for rapid evaluation of thermal blooming effect in optical paths,this study proposed a rapid simulation method for the thermal blooming effect in internal optical paths based on the finite element method.This method discretized the fluid region into infinitesimal elements and employed finite element method for flow field analysis.A simplified analytical model of the flow field region in complex internal channels was established,and regions with similar thermal blooming effect were divided within this model.Based on the calculated optical path differences within these regions,numerical simulations of phase distortion caused by thermal blooming were conducted.The calculated result were compared with those obtained using the existing methods.The findings reveal that for complex optical paths,the discrepancy between the two approaches is less than 3.6%,with similar phase distortion patterns observed.For L-type units,this method and the existing methods identify the same primary factors influencing aberrations and exhibit consistent trends in their variation.This method was used to analyze the impact of thermal blooming effect in a straight channel under different gravity directions.The results show that phase distortion varies with changes in the direction of gravity,and the magnitude of the phase difference is strongly correlated with the component of gravity perpendicular to the optical axis.Compared to the existing methods,this approach offers greater flexibility,obviates the need for complex custom analysis programming.The analytical results of this method enable a rapid assessment of the thermal blooming effect in optical paths within the internal channel.This is especially useful during the engineering design.These results also provide crucial references for developing strategies to suppress thermal blooming effect.
文摘Al-Cu-Mg-Ag alloys have become a research hotspot because of its good heat resistance.Its excellent mechanical properties are inseparable from the regulation of the structure by researchers.The method of material structure simulation has become more and more perfect.This study employs numerical simulation to investigate the microstructure evolution of Al-Cu-Mg-Ag alloys during solidification with the aim of controlling its structure.The size distribution of Ti-containing particles in an Al-Ti-B master alloy was characterized via microstructure observation,serving as a basis for optimizing the nucleation density parameters for particles of varying radii in the phase field model.The addition of refiner inhibited the growth of dendrites and no longer produced coarse dendrites.With the increase of refiner,the grains gradually tended to form cellular morphology.The refined grains were about 100μm in size.Experimental validation of the simulated as-cast grain morphology was conducted.The samples were observed by metallographic microscope and scanning electron microscope.The addition of refiner had a significant effect on the refinement of the alloy,and the average grain size after refinement was also about 100μm.At the same time,the XRD phase identification of the alloy was carried out.The observation of the microstructure morphology under the scanning electron microscope showed that the precipitated phase was mainly concentrated on the grain boundary.The Al_(2)Cu accounted for about 5%,and the matrix phase FCC accounted for about 95%,which also corresponded well with the simulation results.
基金Fifth Electronic Research Institute of the Ministry of Industry and Information Technology(HK07202200877)Pre-research Project on Civil Aerospace Technologies of CNSA(D020101)+2 种基金Zhejiang Provincial Science and Technology Plan Project(2022C01052)Frontier Scientific Research Program of Deep Space Exploration Laboratory(2022-QYKYJHHXYF-018,2022-QYKYJH-GCXD-001)Zhiyuan Laboratory(ZYL2024001)。
文摘Model-based system-of-systems(SOS)engineering(MBSoSE)is becoming a promising solution for the design of SoS with increasing complexity.However,bridging the models from the design phase to the simulation phase poses significant challenges and requires an integrated approach.In this study,a unified requirement modeling approach is proposed based on unified architecture framework(UAF).Theoretical models are proposed which compose formalized descriptions from both topdown and bottom-up perspectives.Based on the description,the UAF profile is proposed to represent the SoS mission and constituent systems(CS)goal.Moreover,the agent-based simulation information is also described based on the overview,design concepts,and details(ODD)protocol as the complement part of the SoS profile,which can be transformed into different simulation platforms based on the eXtensible markup language(XML)technology and model-to-text method.In this way,the design of the SoS is simulated automatically in the early design stage.Finally,the method is implemented and an example is given to illustrate the whole process.
基金financial support from National Natural Science Foundation of China(Grant No.12172325)。
文摘Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.
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Project supported by Joint Innovative Center for Safe and Effective Mining Technology and Equipment of Coal Resources of Shandong Province,ChinaProject supported by Taishan Scholar Program of Shandong Province,China+2 种基金Project(2014JQJH106)supported by Shandong University of Science and Technology Research Fund,ChinaProject(LAK2012-1)supported by Science and Technology Development Program of Safety Production of Shandong Province,ChinaProject(2012ZHTD06)supported by Science Research Innovative Group of College of Mining and Safety Engineering of Shandong University of Science and Technology,China
文摘Coal mine belt fire develops very rapidly and is difficult to control. If not suppressed quickly, a belt fire could easily lead to airflow disorder and undermine the ventilation system. However, belt fire can be prevented effectively by establishing fire airflow control system. In this work, the 5th belt roadway of Kongzhuang coal mine was taken as the object of investigation, where geometrical models of this roadway were established firstly. Then, based on mathematical model of fire smoke flow, the CO volume fraction, smoke density distribution, air temperature and pollutant velocity vector in the roadway before and after taking airflow control measures were simulated by using Fluent software. It can be known from the simulation that with the normal ventilation status in 5th belt roadway, the countercurrent of smoke does not happen when a fire occurs; the roadway's section is almost filled with CO at 10 m downstream from the fire source, and with air velocity getting stable gradually, the CO concentration reaches about 15 %. After taking airflow control measures, the effect range of temperature field which are harmful to the miners decreases from 69 m to 30 m; and the distance of the roadway fully filled with CO is 5 m farther than that before taking measures. Finally, according to the numerical simulation results and the actual condition of the belt roadway, the warning and automatic remote airflow control system with short-circuit method for the 5th belt roadway was designed to guarantee the safety production.
文摘Aptamers are a type of single-chain oligonucleotide that can combine with a specific target.Due to their simple preparation,easy modification,stable structure and reusability,aptamers have been widely applied as biochemical sensors for medicine,food safety and environmental monitoring.However,there is little research on aptamer-target binding mechanisms,which limits their application and development.Computational simulation has gained much attention for revealing aptamer-target binding mechanisms at the atomic level.This work summarizes the main simulation methods used in the mechanistic analysis of aptamer-target complexes,the characteristics of binding between aptamers and different targets(metal ions,small organic molecules,biomacromolecules,cells,bacteria and viruses),the types of aptamer-target interactions and the factors influencing their strength.It provides a reference for further use of simulations in understanding aptamer-target binding mechanisms.
基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20200494)China Postdoctoral Science Foundation(Grant No.2021M701725)+3 种基金Jiangsu Postdoctoral Research Funding Program(Grant No.2021K522C)Fundamental Research Funds for the Central Universities(Grant No.30919011246)National Natural Science Foundation of China(Grant No.52278188)Natural Science Foundation of Jiangsu Province(Grant No.BK20211196)。
文摘To study the anti-explosion protection effect of polyurea coating on reinforced concrete box girder,two segmental girder specimens were made at a scale of 1:3,numbered as G(without polyurea coating)and PCG(with polyurea coating).The failure characteristics and dynamic responses of the specimens were compared through conducting explosion tests.The reliability of the numerical simulation using LS-DYNA software was verified by the test results.The effects of different scaled distances,reinforcement ratios,concrete strengths,coating thicknesses and ranges of polyurea were studied.The results show that the polyurea coating can effectively enhance the anti-explosion performance of the girder.The top plate of middle chamber in specimen G forms an elliptical penetrating hole,while that in specimen PCG only shows a very slight local dent.The peak vertical displacement and residual displacement of PCG decrease by 74.8% and 73.7%,respectively,compared with those of specimen G.For the TNT explosion with small equivalent,the polyurea coating has a more significant protective effect on reducing the size of fracture.With the increase of TNT equivalent,the protective effect of polyurea on reducing girder displacement becomes more significant.The optimal reinforcement ratio,concrete strength,thickness and range of polyurea coating were also drawn.
基金the funding supports of the National Key Research and Development Plan,China(Grant No.2022YFC3801800)National Natural Science Foundation of China(Grant Nos.52038010 and 52078368)。
文摘In order to improve the overall resilience of the urban infrastructures, it is required to conduct blast resistant design for important building structures in the city. For complex terrain in the city, it is recommended to determine the blast load on the structures via numerical simulation. Since the mesh size of the numerical model highly depends on the explosion scenario, there is no generally applicable approach for the mesh size selection. An efficient method to determine the mesh size of the numerical model of near-ground detonation based on explosion scenarios is proposed in this study. The effect of mesh size on the propagation of blast wave under different explosive weights was studied, and the correlations between the mesh size effect and the charge weight or the scaled distance was described. Based on the principle of the finite element method and Hopkinson-Cranz scaling law, a mesh size measurement unit related to the explosive weight was proposed as the criterion for determining the mesh size in the numerical simulation. Finally, the applicability of the method proposed in this paper was verified by comparing the results from numerical simulation and the explosion tests and was verified in AUTODYN.
基金Project (20033179802) supported by the Science and Technology Programof China Western Transportation Development
文摘The simulation model Tunev（tunnel evacuation） was developed for people＇s evacuation in tunnel fire. It contains simple database of the people＇s behavioral reaction and structure characteristic parameters of tunnel fireproofing. The model can be used to calculate the total evacuation time in various scenes when fire occurs in the different locations of the tunnel. Combined with fire simulation soft ware CFD- POENICS3.5, Tunev model can be used to calculate the fire danger coming time; by comparing with these two kinds of time, it can be used to assess the safety of the evacuation, and the evacuation process also have a dynamic demo. The simulation results show that the Tunev model can be used to predict the reliability of safe evacuation for people in tunnel fire and provide references for people＇s safe escape scheme. Some relevant concepts of the model were described and an evacuation simulation of a typical tunnel case, i.e. Xuefeng Mountain Tunnel was performed by using this model. And the model＇s validation and actual aoolication were also described.
文摘The reverse magnetohydrodynamic(MHD)energy bypass technology is a promising energy redis⁃tribution technology in the scramjet system,in augmented with a power generation equipment to supply the neces⁃sary long-distance flight airframe power.In this paper,a computational model of the scramjet magnetohydrody⁃namic channel is developed and verified by using the commercial software Fluent.It is found that when the mag⁃netic induction intensity is 1,2,3,4 T,the power generation efficiency is 22.5%,22.3%,22.0%,21.5%,and decreases with the increase of the magnetic induction intensity,and the enthalpy extraction rate is 0.026%,0.1%,0.21%,0.34%,and increases with the increase of the magnetic induction intensity.The deceleration ef⁃fect of electromagnetic action on the airflow in the power channel increases with the increase of magnetic induc⁃tion intensity.The stronger the magnetic field intensity,the more obvious the decreasing effect of fluid Mach num⁃ber in the channel.The power generation efficiency decreases as the magnetic induction intensity increases and the enthalpy extraction rate is reversed.As the local currents gathering at inlet and outlet of the power generation area,total temperature and enthalpy along the flow direction do not vary linearly,and there are maximum and minimum values at inlet and outlet.Increasing the number of electrodes can effectively regulate the percentage of Joule heat dissipation,which can improve the power generation efficiency.
基金National Natural Science Foundation of China(No.2275150)。
文摘To investigate the process optimizationof Cu-en/AP composite microspheres preparation via electrostatic spraying,and to reveal the effects of droplet properties and flow rate variations on the experimental results during the electrostatic spraying process,the prepared process parameters of Cu-en/AP composite microspheres by electrostatic spray method under the orthogonal experimental design simulated by ANSYS(Fluent).The influence of flow rate,solvent ratio,and solid mass on the experimental results is examined using a controlled variable method.The results indicate that under the conditions of a flow rate of 2.67×10^(-3)kg/s an acetone-to-deionized water ratio of 1.5∶1.0,and a solid mass of 200 mg,the theoretical particle size of the composite microspheres can reach e nanoscale.Droplet trajectories in the electric field remain stable without significant deviation.The simulation results show that particle diameter decreases with increasing flow rate,with the trend leveling off around a flow rate of 1×10^(-3)kg/s.As the solvent ratio increases(with higher acetone content),particle diameter initially decreases,reaching a minimum around a ratio of 1.5∶1.0 before gradually increasing.Increasing the solid mass also reduces the particle diameter,with a linear increase in diameter observed at around 220 mg.Cu-en/AP composite microspheres with nanoscale dimensions were confirmed under these conditions by the final SEM images.
基金Supported by the National Natural Science Foundation of China(42221002,42171432)Shanghai Municipal Science and Technology Major Project(2021SHZDZX0100)the Fundamental Research Funds for the Central Universities.
文摘The geometric accuracy of topographic mapping with high-resolution remote sensing images is inevita-bly affected by the orbiter attitude jitter.Therefore,it is necessary to conduct preliminary research on the stereo mapping camera equipped on lunar orbiter before launching.In this work,an imaging simulation method consid-ering the attitude jitter is presented.The impact analysis of different attitude jitter on terrain undulation is conduct-ed by simulating jitter at three attitude angles,respectively.The proposed simulation method is based on the rigor-ous sensor model,using the lunar digital elevation model(DEM)and orthoimage as reference data.The orbit and attitude of the lunar stereo mapping camera are simulated while considering the attitude jitter.Two-dimensional simulated stereo images are generated according to the position and attitude of the orbiter in a given orbit.Experi-mental analyses were conducted by the DEM with the simulated stereo image.The simulation imaging results demonstrate that the proposed method can ensure imaging efficiency without losing the accuracy of topographic mapping.The effect of attitude jitter on the stereo mapping accuracy of the simulated images was analyzed through a DEM comparison.
基金Projects(51274099,51474106)supported by the National Natural Science Foundation of ChinaProject(10C0660)supported by the Scientific Research Fund of Hunan Provincial Education Department,China
文摘In order to research spread law and distribution law of temperature nearby fire sources on roadway in mine, according to combustion theory and other basic, the theory model of temperature attenuation was determined under unsteady heat-exchange between wind and roadway wall. The full-size roadway fire simulation experiments were carried out in Chongqing Research Institute of China Coal Technology & Engineering Group Corporation. The development processes of mine fire and flow pattern of high temperature gas were analyzed. Experimental roadway is seen as physical model, and through using CFD software, the processes of mine fire have been simulated on computer. The results show that, after fire occurs, if the wind speed is less than the minimum speed which can prevent smoke from rolling back, then the smaller wind speed can cause smoke to roll back easily. Hot plume will lead to secondary disasters in upwind side. Because of roadway wall, hot plume released from roadway fire zone has caused the occurrence of the ceiling jet, and the hot plume has been forced down. Whereas, owing to the higher temperature, buoyancy effect is more obvious. Therefore, smoke rises gradually along the roadway in the flow process, and the hierarchical interface appears wavy.Oxygen-enriched combustion and fuel-enriched combustion are the two kinds of combustion states of fire. The oxygen content of downwind side of fire is maintained at around 15% for oxygen-enriched combustion, and the oxygen content of downwind side of fire is maintained at around 2% for fuel-enriched combustion. Furthermore, fuel-enriched combustion can lead to secondary disasters easily.
文摘To investigate the in vitro digestion and fermentation properties of soybean oligosaccharides(SBOS)extracted from defatted soybean meal,the changes in monosaccharide composition and molecular mass were analyzed.Subsequently,the effect of SBOS on microbial community structure and metabolites was studied by 16S rRNA gene sequencing and untargeted metabolomics based on liquid chromatography-mass spectrometry.Results showed that SBOS was not easily enzymolyzed during simulated digestion and could reach the large intestine through the digestive system.The significant decrease in the molecular mass of SBOS after in vitro fermentation indicated its utilization by the gut microbiota,which increased the contents of short-chain fatty acids and lactic acid,thereby reducing the pH of the fermentation broth.Moreover,the core community was found to consist of Blautia,Lactobacillaceae,and Pediococcus.SBOS up-regulated beneficial differential metabolites such as myo-inositol,lactose,and glucose,which were closely related to galactose,amino sugar,and nucleotide sugar metabolism.This study will provide a reference for exploring the relationship between the gut microbiota and the metabolites of SBOS,and provide a basis for the development and application of SBOS as an ingredient for functional products.
基金This work was supported by the National Key Research and Development Program of China(2021YFA1301504)the Chinese Academy of Sciences Strategic Priority Research Program(XDB37040202)the National Natural Science Foundation of China(91953101).
文摘The assembly of a protein complex is very important for its biological function,which can be investigated by determining the order of assembly/disassembly of its protein subunits.Although static structures of many protein com-plexes are available in the protein data bank,their assembly/disassembly orders of subunits are largely unknown.In addition to experimental techniques for studying subcomplexes in the assembly/disassembly of a protein complex,computational methods can be used to predict the assembly/disassembly order.Since sampling is a nontrivial issue in simulating the assembly/disassembly process,coarse-grained simulations are more efficient than atomic simulations are.In this work,we developed computational protocols for predicting the assembly/disassembly orders of protein complexes via coarse-grained simulations.The protocols were illustrated via two protein complexes,and the predicted assembly/disassembly orders were consistent with the available experimental data.
文摘Considering the fact that the temperature distribution in furnace of a tangential fired pulverized coal boiler is difficult to be measured and monitored, two-stage numerical simulation method was put forward. First, multi-field coupling simulation in typical work conditions was carried out off-line with the software CFX-4.3, and then the expression of temperature profile varying with operating parameter was obtained. According to real-time operating parameters, the temperature at arbitrary point of the furnace can be calculated by using this expression. Thus the temperature profile can be shown on-line and monitoring for combustion state in the furnace is realized. The simul-(ation) model was checked by the parameters measured in an operating boiler, (DG130-9.8/540.) The maximum of relative error is less than 12% and the absolute error is less than 120℃, which shows that the proposed two-stage simulation method is reliable and able to satisfy the requirement of industrial application.
