Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer ...Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer composite plate by explosive welding.The microscopic properties of each bonding interface were elucidated through field emission scanning electron microscope and electron backscattered diffraction(EBSD).A methodology combining finite element method-smoothed particle hydrodynamics(FEM-SPH)and molecular dynamics(MD)was proposed for the analysis of the forming and evolution characteristics of explosive welding interfaces at multi-scale.The results demonstrate that the bonding interface morphologies of TC4/Al 6063 and Al 6063/Al 7075 exhibit a flat and wavy configuration,without discernible defects or cracks.The phenomenon of grain refinement is observed in the vicinity of the two bonding interfaces.Furthermore,the degree of plastic deformation of TC4 and Al 7075 is more pronounced than that of Al 6063 in the intermediate layer.The interface morphology characteristics obtained by FEM-SPH simulation exhibit a high degree of similarity to the experimental results.MD simulations reveal that the diffusion of interfacial elements predominantly occurs during the unloading phase,and the simulated thickness of interfacial diffusion aligns well with experimental outcomes.The introduction of intermediate layer in the explosive welding process can effectively produce high-quality titanium/aluminum alloy composite plates.Furthermore,this approach offers a multi-scale simulation strategy for the study of explosive welding bonding interfaces.展开更多
Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems （tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD）, dinitropiperazine （DNP）,...Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems （tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD）, dinitropiperazine （DNP）, cyclotetramethylenetetranitroamine （HMX）, cyclotrimethylenetrinitramine （RDX）, and N-nitrodihydroxyethylaminedinitrate （DINA））. Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Using Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermoleenlar interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems.展开更多
In order to eliminate forging defects appearing in production,based on the rigid-viscoplastic FEM principle,the DEFORM3D software package was employed to simulate the forming process of TC4 alloy mounting part and to ...In order to eliminate forging defects appearing in production,based on the rigid-viscoplastic FEM principle,the DEFORM3D software package was employed to simulate the forming process of TC4 alloy mounting part and to optimize the process parameters.In this simulation,the temperature dependency of the thermal and mechanical properties of material was considered.Based on the simulation,the metal flow and thermomechanical field variables such as stress and damage are obtained.The simulation results show that the forging defects are caused by improper die dimension and the optimized die dimension was proposed.To verify the validity of simulation results,forging experiments were also carried out in a forging plant.The forging experiments show that the optimized die dimension can ensure the quality of forging part,and it can provide reference to improve and optimize die design process.展开更多
Mass attenuation coefficients, effective atomic numbers, effective electron densities and Kerma relative to air for adipose, muscle and bone tissues have been investigated in the photon energy region from 20 keV up to...Mass attenuation coefficients, effective atomic numbers, effective electron densities and Kerma relative to air for adipose, muscle and bone tissues have been investigated in the photon energy region from 20 keV up to 50 MeV with Geant4 simulation package and theoretical calculations. Based on Geant4 results of the mass attenuation coefficients, the effective atomic numbers for the tissue models have been calculated. The calculation results have been compared with the values of the Auto-Zeff program and with other studies available in the literature. Moreover, Kerma of studied tissues relative to air has been determined and found to be dependent on the absorption edges of the tissue constituent elements.展开更多
Direct quenching and tempering （DQ-T） of hot rolled steel section has been widely used in steel mill for the sake of improvement of mechanical properties and energy saving. Temperature history and microstructural ev...Direct quenching and tempering （DQ-T） of hot rolled steel section has been widely used in steel mill for the sake of improvement of mechanical properties and energy saving. Temperature history and microstructural evolution during hot rolling plays a major role in the properties of direct quenched and tempered products. The mathematical and physical modeling of hot forming processes is becoming a very important tool for design and development of required products as well as predicting the microstructure and the properties of the components. These models were mostly used to predict austenite grain size （AGS）, dynamic, recta-dynamic and static recrystallization in the rods immediately after hot rolling and prior to DQ process. The hot compression tests were carried out on 42CrMo4 steel in the temperature range of 900-1 100 ℃ and the strain rate range of 0. 05-1 s^-1 in order to study the high tempera- ture softening behavior of the steel. For the exact prediction of flow stress, the effective stress-effective strain curves were obtained from experiments under various conditions. On the basis of experimental results, the dynamic recrystallization fraction （DRX）, AGS, hot deformation and activation energy behavior were investigated. It was found that the calculated results were in good agreement with the experimental flow stress and microstructure of the steel for different conditions of hot deformation.展开更多
Single crystal silicon carbide(SiC)is widely used for optoelectronics applications.Due to the anisotropic characteristics of single crystal materials,the C face and Si face of single crystal SiC have different physica...Single crystal silicon carbide(SiC)is widely used for optoelectronics applications.Due to the anisotropic characteristics of single crystal materials,the C face and Si face of single crystal SiC have different physical properties,which may fit for particular application purposes.This paper presents an investigation of the material removal and associated subsurface defects in a set of scratching tests on the C face and Si face of 4H-SiC and 6H-SiC materials using molecular dynamics simulations.The investigation reveals that the sample material deformation consists of plastic,amorphous transformations and dislocation slips that may be prone to brittle split.The results showed that the material removal at the C face is more effective with less amorphous deformation than that at the Si face.Such a phenomenon in scratching relates to the dislocations on the basal plane(0001)of the SiC crystal.Subsurface defects were reduced by applying scratching cut depths equal to integer multiples of a half molecular lattice thickness,which formed a foundation for selecting machining control parameters for the best surface quality.展开更多
The healing behavior of shrinkage cavity inside the cast Ti6Al4V alloy during hot isostatic pressing(HIP)was investigated experimentally by interrupted hot isostatic pressing tests.The X-ray micro computed tomography ...The healing behavior of shrinkage cavity inside the cast Ti6Al4V alloy during hot isostatic pressing(HIP)was investigated experimentally by interrupted hot isostatic pressing tests.The X-ray micro computed tomography was used to record the morphology changes before and after hot isostatic pressing.The two-dimensional geometry obtained by the microCT scan was used in simulation to study the evolution of the real shrinkage cavity during hot isostatic pressing.Shrinkage cavities,shrinkage porosity and small gas pores can be effectively eliminated under proper HIP conditions.The two-dimensional morphology in the simulation results agrees well with the experimental results.This study reveals that plastic deformation,creep and diffusion are the main mechanisms of cavity closure during hot isostatic pressing.In addition,the simplified elliptical pores with aspect ratios at different positions were used to replace the real pores to further study the factors affecting the position of dimples after HIP by simulation.It is found that the position of the dimples mainly depends on the aspect ratio of the elliptical pore and the distance between the pore surface and the external surface of the geometric model.展开更多
In this study, the high-accuracy multisource integrated Chinese land cover （MICLCover） dataset was used in version 4 of the Community Land Model （CLM4） to assess how the new land cover information affected land su...In this study, the high-accuracy multisource integrated Chinese land cover （MICLCover） dataset was used in version 4 of the Community Land Model （CLM4） to assess how the new land cover information affected land surface simulation over China. Compared to the default land cover dataset in CLM4, the MICL data indicated lower values for bare soil （14.6% reduction）, nee- dleleaf tree （3.6%）, and broadleaf tree （1.9%）; higher values for shrub cover （1.8% increase）, grassland （9.9%）, cropland （5.0%）, glaciers （0.5%）, lakes （1.6%）, and wetland （1.1%）; and unchanged for urban areas. Two comparative CLM4 simulations were conducted for the 33-yr period from 1972 to 2004, one using the MICL dataset and the other using the default dataset. The results revealed that the MICL data produced a 0.3% lower mean annual surface albedo over China than the original data. The largest contributor to the reduced value was semiarid regions （2.1% reduction）. The MICL-data albedo value agreed more closely with observations （MODIS broad- band black-sky albedo products） over arid and semiarid regions than for the original data to some extent. The simulated average sensible heat flux over China increased by only 0.1 W m 2 owing to the reduced values in arid and semiarid regions, as opposed to increases in humid and semihumid regions, while an increased latent heat flux of I W m-2 was reflected in almost identical changes over the whole region. In addition, the mean annual runoff simulated by CLM4 using MICL data decreased by 6.8 mm yr-1, primarily due to large simulated decreases in humid regions.展开更多
In this work, the effect of the fullerene（C_（60）） weight fraction and PB-C_（60） interaction on the glass transition temperature（T_g） of polymer chains has been systemically investigated by adopting the united ...In this work, the effect of the fullerene（C_（60）） weight fraction and PB-C_（60） interaction on the glass transition temperature（T_g） of polymer chains has been systemically investigated by adopting the united atom model of cis-1,4-poly（butadiene）（cis-PB）. Various chain dynamics properties, such as atom translational mobility, bond/segment reorientation dynamics, torsional dynamics, conformational transition rate and dynamic heterogeneity of the cis-PB chains, are analyzed in detail. It is found that T_g could be affected by the C_（60） weight fraction due to its inhibition effect on the mobility of the cis-PB chains. However, T_g is different, which depends on different dynamics scales. Among the chain dynamics properties, T_g is the lowest from atom translational mobility, while it is the highest from the dynamic heterogeneity. In addition, T_g can be more clearly distinguished from the dynamic heterogeneity; however, the conformational transition rate seems to be not very sensitive to the C_（60） weight fraction compared with others. For pure cis-PB chains, T_g and the activation energy in this work can be compared with those of other polymers. In addition, the temperature dependence of the dynamic properties has different Arrhenius behaviors above and below T_g. The activation energy below T_g is lower than that above T_g. This work can help to understand the effect of the C_（60） on the dynamic properties and glass transition temperature of the cis-PB chains from different scales.展开更多
At Kuwana illegal dumping site in Japan, where hazardous waste was illegally dumped, groundwater was severely contaminated by Volatile Organic Compounds (VOCs). Groundwater was already remedied by conducting Pump-and-...At Kuwana illegal dumping site in Japan, where hazardous waste was illegally dumped, groundwater was severely contaminated by Volatile Organic Compounds (VOCs). Groundwater was already remedied by conducting Pump-and-Treat (P&T) after containment of all the waste by vertical slurry walls from 2002 to 2007. However, 1,4-dioxane was detected in both waste and groundwater outside of slurry walls after it was newly added into Japan environmental standards in late 2009, which suggested that the walls did not contain 1,4-dioxane completely. Our previous study developed a model to predict the 1,4-dioxane distribution in groundwater after the previous remediation at the site. In this study, numerical simulation was applied for remediation planning at the site based on the concept of Verified Follow Up (VF-UP) that had been proposed as a new approach to complete remediation effectively with consideration of future risks. The amount of waste to be removed and pumping plans were discussed by numerical simulation to achieve the remedial objective in which 1,4-dioxane in groundwater outside of walls is remedied within 10 years and 1,4-dioxane spreading throughout the walls is prevented in the case where a portion of waste is remained. Firstly, the amount of waste to be removed considering pumping plans for P&T was determined by scenario analysis. As a result, at least two-third of waste should be removed by combining with P&T. However, if the waste is remained, future risks of 1,4-dioxane spreading through the slurry walls may occur. Our simulation suggested that groundwater within the remaining waste must be pumped up at least 20 m3/d for containment of 1,4-dioxane within the remaining waste. In conclusion, our numerical simulation determined the amount of waste to be removed and the pumping plans for P&T to achieve the remedial objective effectively considering future risks based on the concept of VF-UP.展开更多
The cytochrome bc1complex(the bc1complex or complex Ⅲ) is an attractive target for the discovery of numerous pharmaceuticals and pesticides. In order to identify new lead structures for this target, a new series of m...The cytochrome bc1complex(the bc1complex or complex Ⅲ) is an attractive target for the discovery of numerous pharmaceuticals and pesticides. In order to identify new lead structures for this target, a new series of molecules, N-(4-aryloxyphenyl)phthalimides, were designed and synthesized in a straightforward manner. Our design strategy was to introduce a 4-aryloxyphenyl group, a fragment which exhibited promising bc1complex-inhibiting properties, into the aryl group of the valuable N-arylphthalimide backbone. Afterward, the biochemical evaluation of the newly synthesized compounds was carried out,and the results implied that several compounds demonstrated good activities against succinatecytochrome reductase(SCR, a mixture of mitochondrial complex Ⅱ and the bc1complex). Further studies confirmed that 3e’, a representative compound in this paper, was identified as an inhibitor of the bc1complex. Furthermore, computational simulations were also performed to better understand binding of 3e’ to the enzyme complex, which indicated that 3e’ should bind to the Qosite of the bc1complex.Consequently, we harbor the idea that this paper can provide a solid platform for synthesis and discovery of other bc1complex inhibitors.展开更多
In this paper we report on DC and RF simulations and experimental results of 4H-SiC metal semiconductor field effect transistors （MESFETs） on high purity semi-insulating substrates. DC and small-signal measurements ...In this paper we report on DC and RF simulations and experimental results of 4H-SiC metal semiconductor field effect transistors （MESFETs） on high purity semi-insulating substrates. DC and small-signal measurements are compared with simulations. We design our device process to fabricate n-channel 4H-SiC MESFETs with 100 #m gate periphery. At 30 V drain voltage, the maximum current density is 440 mA/mm and the maximum transconductance is 33 mS/mm. For the continuous wave （CW） at a frequency of 2 GHz, the maximum output power density is measured to be 6.6 W/mm, with a gain of 12 dB and power-added efficiency of 33.7%. The cut-off frequency （fT） and the maximum frequency （fmax） are 9 GHz and 24.9 GHz respectively. The simulation results of fT and fmax are 11.4 GHz and 38.6 GHz respectively.展开更多
Direct conversion of syngas to light olefins(STO)on bifunctional catalysts has garnered significant attention,yet a comprehensive understanding of the reaction pathway and reaction kinetics remains elusive.Herein,we t...Direct conversion of syngas to light olefins(STO)on bifunctional catalysts has garnered significant attention,yet a comprehensive understanding of the reaction pathway and reaction kinetics remains elusive.Herein,we theoretically addressed the kinetics of the direct STO reaction on typical ZnAl_(2)O_(4)/zeolite catalysts by establishing a complete reaction network,consisting of methanol synthesis and conversion,water gas shift(WGS)reaction,olefin hydrogenation,and other relevant steps.The WGS reaction occurs very readily on ZnAl_(2)O_(4) surface whereas which is less active towards alkane formation via olefin hydrogenation,and the latter can be attributed to the characteristics of the H_(2) heterolytic activation and the weak polarity of olefins.The driving effect of zeolite component towards CO conversion was demonstrated by microkinetic simulations,which is sensitive to reaction conditions like space velocity and reaction temperature.Under a fixed ratio of active sites between oxide and zeolite components,the concept of the“impossible trinity”of high CO conversion,high olefin selectivity,and high space velocity can thus be manifested.This work thus provides a comprehensive kinetic picture on the direct STO conversion,offering valuable insights for the design of each component of bifunctional catalysts and the optimization of reaction conditions.展开更多
To further research on high-parameter plasma,we plan to develop a two-dimensional hard X-ray(HXR)imaging system at the HL-3 tokamak to measure HXRs with energies ranging from 20 to 300 keV.The application of an array-...To further research on high-parameter plasma,we plan to develop a two-dimensional hard X-ray(HXR)imaging system at the HL-3 tokamak to measure HXRs with energies ranging from 20 to 300 keV.The application of an array-structured detector ensures that this system can measure HXR-radiation spectra from the entire plasma cross section.Therefore,it is suitable for the study of fast-electron physics,such as radio-frequency wave current drives,fast electrons driving instabilities,and plasma disruptions in fusion research.In this study,we develop a simulation for calculating fast-electron bremsstrahlung in the HL-3 tokamak based on the Monte Carlo simulation code Geant4,in which the plasma geometry and forward scattering of fast-electron bremsstrahlung are considered.The preliminary calculation results indicate that the HXR energy deposi-tion on the detector is symmetrically distributed,even though the plasma distribution is asymmetric owing to the toroidal effect.These simulation results are helpful in constructing the relationship between the energy deposition on the detector and parameter distribution on the plasma cross section during HL-3 experiments.This is beneficial for the reconstruction of the fast-electron-distribution function and for optimizing the design of the HXR-imaging system.展开更多
For more than 20 years nuclear physicists have used the GEANT code to simulate particle-matter interaction. In most recent version, GEANT4 is a toolkit for simulating the passage of particles though matter, which cont...For more than 20 years nuclear physicists have used the GEANT code to simulate particle-matter interaction. In most recent version, GEANT4 is a toolkit for simulating the passage of particles though matter, which contains a complete range of functionality including tracking, geometry, physics models, and hits. In this article, an attempt to use GEANT4 to model a double-gap resistive plate chamber （RPC） with its improved efficiency is presented. The efficiencies of the double-gap RPC have been evaluated as a function of gamma energy range 0.005-1000MeV. A comparison to available previous simulation package GEANT3 data is also performed.展开更多
Optical properties of cobalt ferrite(CoFe2O4) nanoparticles are modeled and simulated employing finite element analysis(FEA) and density functional theory(DFT) for different particle sizes. The simulated absorption ma...Optical properties of cobalt ferrite(CoFe2O4) nanoparticles are modeled and simulated employing finite element analysis(FEA) and density functional theory(DFT) for different particle sizes. The simulated absorption maxima of electronic excitations is red-shifted from 330 nm to 410 nm using finite element analysis and from 331.27 nm to 409.07 nm using quantum mechanical method, with increasing particle sizes from 40 nm to 50 nm. The measured absorption maxima matched the simulated results reasonably well and red-shifted to longer wavelengths from 315.59 nm to 426.73 nm with the increase in particle sizes from 30 nm to 50 nm. The DFT simulated, FEA simulated and experimentally derived optical band gap energies, Eg, were also acquired and compared. The simulated Egvalues decreased from 3.228 to 2.478 e V and from 3.266 to 2.456 e V, while the experimental Egvalue decreased from 3.473 to 2.697 e V, with increasing the particle sizes. The research demonstrated that the optical absorption of CoFe2O4 nanoparticles can be described with high accuracy using the quantum mechanical interpretation based on DFT. FEA based simulations have shown limitations for smaller(< 40 nm) nanoparticles likely due to the increased surface scattering that prevented a stable solution for simulations beyond the quasistatic limit. The DFT computational tool developed by this study can enable both the low cost computation and highly reliable prediction of optical absorption properties and optical band edges, and thus contribute to understanding and design of CoFe2O4 nanoparticle properties prior to fabrication and functionalization of them, for a wide range of applications especially for sensing and photonic wave modulations.展开更多
Using the RMA4 water quality model to simulate the water quality of Neijiang river in Zhenjiang, the result showed that： in the dry season the ranges of the concentration of various pollutants simulation of Neijiang ...Using the RMA4 water quality model to simulate the water quality of Neijiang river in Zhenjiang, the result showed that： in the dry season the ranges of the concentration of various pollutants simulation of Neijiang were BOD5 3.2-5.2 mg/L, CODMn 4.7-6.8 mg/L, NH3-N 0.46-1.8 mg/L, TP 0.23-0.48 mg/L, and in the rainy period, the ranges of the concentration of various pollutants simulation of Neijiang were BOD5 0.69-0.73 mg/L, CODM, 1.9-2.3 mg/L, NH3-N 0.25-0.38 mg/L, TP 0.14-0.17 mg/L.These simulated values were closed to the monitoring values of pollution concentrations of Neijiang, which indicated that RMA4 was certain practical in the river water quality simulation, and simulation results have a certain degree of reliability, and it provides a scientific planning and management method for the river pollution control.展开更多
Type I X-ray bursts are the most frequent thermonuclear explosions in nature,resulting from thermonuclear runaway on the surface of an accreting neutron star[1].The breakout reaction 14O(α ,p)17F from the hot CNO cyc...Type I X-ray bursts are the most frequent thermonuclear explosions in nature,resulting from thermonuclear runaway on the surface of an accreting neutron star[1].The breakout reaction 14O(α ,p)17F from the hot CNO cycle may have a prominent impact on the burst light curve and burst ashes[2].However,insufficient experimental information is available to calculate a reliable,precise rate for this reaction[3].We proposed to address the experimental investigation of the 14O(α,p)17F using Time Projection Chamber(TPC)[4].展开更多
Compound(Ph_4P)[V_3MP_6](MPH_2=o-HOC_6H_4SH)was obtained by reaction of VCl_3 and Na_2MP in ethanol in the presence of Ph_4PBr.It is triclinic and crystallizes in space group P1,fw=1237.3,a=14.127(4), b=14.342(4),c=15...Compound(Ph_4P)[V_3MP_6](MPH_2=o-HOC_6H_4SH)was obtained by reaction of VCl_3 and Na_2MP in ethanol in the presence of Ph_4PBr.It is triclinic and crystallizes in space group P1,fw=1237.3,a=14.127(4), b=14.342(4),c=15.878(4);α=65.08(2),β=73.09(2),T=78.68(2)°;V=2781.3~3, Z=2,d_c=1.48 g/cm^3.Final R factor is 0.063.The three vanadium atoms are linearly arranged and bridged by the oxygen atoms and terminally chelated by the thiolato-atoms of the six MP^2-ligands in pseudo-S_6 symmetry.展开更多
The AEC (Architecture, Engineering, and Construction) industry is gradually shifting away from 2D CAD drawings and toward Building Information Modeling as a result of the fast development of science and technology (BI...The AEC (Architecture, Engineering, and Construction) industry is gradually shifting away from 2D CAD drawings and toward Building Information Modeling as a result of the fast development of science and technology (BIM). The BIM idea’s introduction emphasizes the need to specify a building in a single building model with adequate information to suit its different needs rather than defining it in fragmented documents. This research work aims to use the BIM 4D for the simulation of the construction sequence of a Swivel Bridge. For that, the software Revit was used to make the 3D model of the bridge, and the software Navisworks was used for the 4D construction simulation of the project. The results demonstrated that BIM technology could help reduce delays and problems with the schedule and improve communication among stakeholders, and BIM visualization and simulation features were very useful compared to traditional planning methods.展开更多
基金Opening Foundation of Key Laboratory of Explosive Energy Utilization and Control,Anhui Province(BP20240104)Graduate Innovation Program of China University of Mining and Technology(2024WLJCRCZL049)Postgraduate Research&Practice Innovation Program of Jiangsu Province(KYCX24_2701)。
文摘Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer composite plate by explosive welding.The microscopic properties of each bonding interface were elucidated through field emission scanning electron microscope and electron backscattered diffraction(EBSD).A methodology combining finite element method-smoothed particle hydrodynamics(FEM-SPH)and molecular dynamics(MD)was proposed for the analysis of the forming and evolution characteristics of explosive welding interfaces at multi-scale.The results demonstrate that the bonding interface morphologies of TC4/Al 6063 and Al 6063/Al 7075 exhibit a flat and wavy configuration,without discernible defects or cracks.The phenomenon of grain refinement is observed in the vicinity of the two bonding interfaces.Furthermore,the degree of plastic deformation of TC4 and Al 7075 is more pronounced than that of Al 6063 in the intermediate layer.The interface morphology characteristics obtained by FEM-SPH simulation exhibit a high degree of similarity to the experimental results.MD simulations reveal that the diffusion of interfacial elements predominantly occurs during the unloading phase,and the simulated thickness of interfacial diffusion aligns well with experimental outcomes.The introduction of intermediate layer in the explosive welding process can effectively produce high-quality titanium/aluminum alloy composite plates.Furthermore,this approach offers a multi-scale simulation strategy for the study of explosive welding bonding interfaces.
基金V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.U1304111）, the Laboratory of Science and Technology on Combustion and Explosion （No.9140C3501021101）, China Postdoctoral Science Foundation （No.2013M531361）, and Jiangsu Planned Projects for Postdoctoral Research Funds （No.1201015B）.
文摘Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems （tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD）, dinitropiperazine （DNP）, cyclotetramethylenetetranitroamine （HMX）, cyclotrimethylenetrinitramine （RDX）, and N-nitrodihydroxyethylaminedinitrate （DINA））. Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Using Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermoleenlar interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems.
基金Project(2005400201) supported by the Aeronautical Science Foundation of Liaoning Province,China
文摘In order to eliminate forging defects appearing in production,based on the rigid-viscoplastic FEM principle,the DEFORM3D software package was employed to simulate the forming process of TC4 alloy mounting part and to optimize the process parameters.In this simulation,the temperature dependency of the thermal and mechanical properties of material was considered.Based on the simulation,the metal flow and thermomechanical field variables such as stress and damage are obtained.The simulation results show that the forging defects are caused by improper die dimension and the optimized die dimension was proposed.To verify the validity of simulation results,forging experiments were also carried out in a forging plant.The forging experiments show that the optimized die dimension can ensure the quality of forging part,and it can provide reference to improve and optimize die design process.
文摘Mass attenuation coefficients, effective atomic numbers, effective electron densities and Kerma relative to air for adipose, muscle and bone tissues have been investigated in the photon energy region from 20 keV up to 50 MeV with Geant4 simulation package and theoretical calculations. Based on Geant4 results of the mass attenuation coefficients, the effective atomic numbers for the tissue models have been calculated. The calculation results have been compared with the values of the Auto-Zeff program and with other studies available in the literature. Moreover, Kerma of studied tissues relative to air has been determined and found to be dependent on the absorption edges of the tissue constituent elements.
文摘Direct quenching and tempering （DQ-T） of hot rolled steel section has been widely used in steel mill for the sake of improvement of mechanical properties and energy saving. Temperature history and microstructural evolution during hot rolling plays a major role in the properties of direct quenched and tempered products. The mathematical and physical modeling of hot forming processes is becoming a very important tool for design and development of required products as well as predicting the microstructure and the properties of the components. These models were mostly used to predict austenite grain size （AGS）, dynamic, recta-dynamic and static recrystallization in the rods immediately after hot rolling and prior to DQ process. The hot compression tests were carried out on 42CrMo4 steel in the temperature range of 900-1 100 ℃ and the strain rate range of 0. 05-1 s^-1 in order to study the high tempera- ture softening behavior of the steel. For the exact prediction of flow stress, the effective stress-effective strain curves were obtained from experiments under various conditions. On the basis of experimental results, the dynamic recrystallization fraction （DRX）, AGS, hot deformation and activation energy behavior were investigated. It was found that the calculated results were in good agreement with the experimental flow stress and microstructure of the steel for different conditions of hot deformation.
基金financial support from National Natural Science Foundation of China(Grant No.51835004 and 51575197)Huaqiao University International Cultivation Program for Outstanding Postgraduates and Subsidized Projec for Postgraduates’Innovative Fund in Scientific Research of Huaqiao University(No.18011080010)。
文摘Single crystal silicon carbide(SiC)is widely used for optoelectronics applications.Due to the anisotropic characteristics of single crystal materials,the C face and Si face of single crystal SiC have different physical properties,which may fit for particular application purposes.This paper presents an investigation of the material removal and associated subsurface defects in a set of scratching tests on the C face and Si face of 4H-SiC and 6H-SiC materials using molecular dynamics simulations.The investigation reveals that the sample material deformation consists of plastic,amorphous transformations and dislocation slips that may be prone to brittle split.The results showed that the material removal at the C face is more effective with less amorphous deformation than that at the Si face.Such a phenomenon in scratching relates to the dislocations on the basal plane(0001)of the SiC crystal.Subsurface defects were reduced by applying scratching cut depths equal to integer multiples of a half molecular lattice thickness,which formed a foundation for selecting machining control parameters for the best surface quality.
基金financially supportedby the National Key Research and Development Program of China(No.2020YFB1710100)the State Key Laboratory of Special Rare Metal Materials(Contract No.SKL2018K004)+1 种基金the Northwest Rare Metal Materials Research Institute Ningxia Co.,Ltd.,the National Natural Science Foundation of China(Grant No.51475181 and 51775205)the AECC Beijing Institute of Aeronautical Materials。
文摘The healing behavior of shrinkage cavity inside the cast Ti6Al4V alloy during hot isostatic pressing(HIP)was investigated experimentally by interrupted hot isostatic pressing tests.The X-ray micro computed tomography was used to record the morphology changes before and after hot isostatic pressing.The two-dimensional geometry obtained by the microCT scan was used in simulation to study the evolution of the real shrinkage cavity during hot isostatic pressing.Shrinkage cavities,shrinkage porosity and small gas pores can be effectively eliminated under proper HIP conditions.The two-dimensional morphology in the simulation results agrees well with the experimental results.This study reveals that plastic deformation,creep and diffusion are the main mechanisms of cavity closure during hot isostatic pressing.In addition,the simplified elliptical pores with aspect ratios at different positions were used to replace the real pores to further study the factors affecting the position of dimples after HIP by simulation.It is found that the position of the dimples mainly depends on the aspect ratio of the elliptical pore and the distance between the pore surface and the external surface of the geometric model.
基金supported by the National Basic Research Program of China (Grants Nos. 2010CB951101 and 2010CB428403)the National Natural Science Foundation of China (Grant No. 91125016)
文摘In this study, the high-accuracy multisource integrated Chinese land cover （MICLCover） dataset was used in version 4 of the Community Land Model （CLM4） to assess how the new land cover information affected land surface simulation over China. Compared to the default land cover dataset in CLM4, the MICL data indicated lower values for bare soil （14.6% reduction）, nee- dleleaf tree （3.6%）, and broadleaf tree （1.9%）; higher values for shrub cover （1.8% increase）, grassland （9.9%）, cropland （5.0%）, glaciers （0.5%）, lakes （1.6%）, and wetland （1.1%）; and unchanged for urban areas. Two comparative CLM4 simulations were conducted for the 33-yr period from 1972 to 2004, one using the MICL dataset and the other using the default dataset. The results revealed that the MICL data produced a 0.3% lower mean annual surface albedo over China than the original data. The largest contributor to the reduced value was semiarid regions （2.1% reduction）. The MICL-data albedo value agreed more closely with observations （MODIS broad- band black-sky albedo products） over arid and semiarid regions than for the original data to some extent. The simulated average sensible heat flux over China increased by only 0.1 W m 2 owing to the reduced values in arid and semiarid regions, as opposed to increases in humid and semihumid regions, while an increased latent heat flux of I W m-2 was reflected in almost identical changes over the whole region. In addition, the mean annual runoff simulated by CLM4 using MICL data decreased by 6.8 mm yr-1, primarily due to large simulated decreases in humid regions.
基金financial supports from the start-up funding of Beijing University of Chemical Technology(BUCT)for excellent introduced talentsthe Fundamental Research Funds for the Central Universities(JD1711)
文摘In this work, the effect of the fullerene（C_（60）） weight fraction and PB-C_（60） interaction on the glass transition temperature（T_g） of polymer chains has been systemically investigated by adopting the united atom model of cis-1,4-poly（butadiene）（cis-PB）. Various chain dynamics properties, such as atom translational mobility, bond/segment reorientation dynamics, torsional dynamics, conformational transition rate and dynamic heterogeneity of the cis-PB chains, are analyzed in detail. It is found that T_g could be affected by the C_（60） weight fraction due to its inhibition effect on the mobility of the cis-PB chains. However, T_g is different, which depends on different dynamics scales. Among the chain dynamics properties, T_g is the lowest from atom translational mobility, while it is the highest from the dynamic heterogeneity. In addition, T_g can be more clearly distinguished from the dynamic heterogeneity; however, the conformational transition rate seems to be not very sensitive to the C_（60） weight fraction compared with others. For pure cis-PB chains, T_g and the activation energy in this work can be compared with those of other polymers. In addition, the temperature dependence of the dynamic properties has different Arrhenius behaviors above and below T_g. The activation energy below T_g is lower than that above T_g. This work can help to understand the effect of the C_（60） on the dynamic properties and glass transition temperature of the cis-PB chains from different scales.
文摘At Kuwana illegal dumping site in Japan, where hazardous waste was illegally dumped, groundwater was severely contaminated by Volatile Organic Compounds (VOCs). Groundwater was already remedied by conducting Pump-and-Treat (P&T) after containment of all the waste by vertical slurry walls from 2002 to 2007. However, 1,4-dioxane was detected in both waste and groundwater outside of slurry walls after it was newly added into Japan environmental standards in late 2009, which suggested that the walls did not contain 1,4-dioxane completely. Our previous study developed a model to predict the 1,4-dioxane distribution in groundwater after the previous remediation at the site. In this study, numerical simulation was applied for remediation planning at the site based on the concept of Verified Follow Up (VF-UP) that had been proposed as a new approach to complete remediation effectively with consideration of future risks. The amount of waste to be removed and pumping plans were discussed by numerical simulation to achieve the remedial objective in which 1,4-dioxane in groundwater outside of walls is remedied within 10 years and 1,4-dioxane spreading throughout the walls is prevented in the case where a portion of waste is remained. Firstly, the amount of waste to be removed considering pumping plans for P&T was determined by scenario analysis. As a result, at least two-third of waste should be removed by combining with P&T. However, if the waste is remained, future risks of 1,4-dioxane spreading through the slurry walls may occur. Our simulation suggested that groundwater within the remaining waste must be pumped up at least 20 m3/d for containment of 1,4-dioxane within the remaining waste. In conclusion, our numerical simulation determined the amount of waste to be removed and the pumping plans for P&T to achieve the remedial objective effectively considering future risks based on the concept of VF-UP.
基金supported by the National Natural Science Foundation of China(Nos.21502062,21272091 and 21472063)Hubei Provincial Department of Education(No.Q20102606)+3 种基金Xiangyang Science and Technology Bureau(No.2010GG1B33)Structural Biomedicine and Pharmacochemistry of Hubei University of Arts and Sciencethe support from the Russian Foundation for Basic Research(No.18-29-04047)the Tomsk Polytechnic University Competitiveness Enhancement Program grant(No.VIU-195/2018)
文摘The cytochrome bc1complex(the bc1complex or complex Ⅲ) is an attractive target for the discovery of numerous pharmaceuticals and pesticides. In order to identify new lead structures for this target, a new series of molecules, N-(4-aryloxyphenyl)phthalimides, were designed and synthesized in a straightforward manner. Our design strategy was to introduce a 4-aryloxyphenyl group, a fragment which exhibited promising bc1complex-inhibiting properties, into the aryl group of the valuable N-arylphthalimide backbone. Afterward, the biochemical evaluation of the newly synthesized compounds was carried out,and the results implied that several compounds demonstrated good activities against succinatecytochrome reductase(SCR, a mixture of mitochondrial complex Ⅱ and the bc1complex). Further studies confirmed that 3e’, a representative compound in this paper, was identified as an inhibitor of the bc1complex. Furthermore, computational simulations were also performed to better understand binding of 3e’ to the enzyme complex, which indicated that 3e’ should bind to the Qosite of the bc1complex.Consequently, we harbor the idea that this paper can provide a solid platform for synthesis and discovery of other bc1complex inhibitors.
文摘In this paper we report on DC and RF simulations and experimental results of 4H-SiC metal semiconductor field effect transistors （MESFETs） on high purity semi-insulating substrates. DC and small-signal measurements are compared with simulations. We design our device process to fabricate n-channel 4H-SiC MESFETs with 100 #m gate periphery. At 30 V drain voltage, the maximum current density is 440 mA/mm and the maximum transconductance is 33 mS/mm. For the continuous wave （CW） at a frequency of 2 GHz, the maximum output power density is measured to be 6.6 W/mm, with a gain of 12 dB and power-added efficiency of 33.7%. The cut-off frequency （fT） and the maximum frequency （fmax） are 9 GHz and 24.9 GHz respectively. The simulation results of fT and fmax are 11.4 GHz and 38.6 GHz respectively.
文摘Direct conversion of syngas to light olefins(STO)on bifunctional catalysts has garnered significant attention,yet a comprehensive understanding of the reaction pathway and reaction kinetics remains elusive.Herein,we theoretically addressed the kinetics of the direct STO reaction on typical ZnAl_(2)O_(4)/zeolite catalysts by establishing a complete reaction network,consisting of methanol synthesis and conversion,water gas shift(WGS)reaction,olefin hydrogenation,and other relevant steps.The WGS reaction occurs very readily on ZnAl_(2)O_(4) surface whereas which is less active towards alkane formation via olefin hydrogenation,and the latter can be attributed to the characteristics of the H_(2) heterolytic activation and the weak polarity of olefins.The driving effect of zeolite component towards CO conversion was demonstrated by microkinetic simulations,which is sensitive to reaction conditions like space velocity and reaction temperature.Under a fixed ratio of active sites between oxide and zeolite components,the concept of the“impossible trinity”of high CO conversion,high olefin selectivity,and high space velocity can thus be manifested.This work thus provides a comprehensive kinetic picture on the direct STO conversion,offering valuable insights for the design of each component of bifunctional catalysts and the optimization of reaction conditions.
基金supported by the National Natural Science Foundation of China(No.12305239)Scientific Research Foundation of Chongqing University of Technology(No.2023ZDZ053)National Key R&D Program of China(No.2019YFE03010001).
文摘To further research on high-parameter plasma,we plan to develop a two-dimensional hard X-ray(HXR)imaging system at the HL-3 tokamak to measure HXRs with energies ranging from 20 to 300 keV.The application of an array-structured detector ensures that this system can measure HXR-radiation spectra from the entire plasma cross section.Therefore,it is suitable for the study of fast-electron physics,such as radio-frequency wave current drives,fast electrons driving instabilities,and plasma disruptions in fusion research.In this study,we develop a simulation for calculating fast-electron bremsstrahlung in the HL-3 tokamak based on the Monte Carlo simulation code Geant4,in which the plasma geometry and forward scattering of fast-electron bremsstrahlung are considered.The preliminary calculation results indicate that the HXR energy deposi-tion on the detector is symmetrically distributed,even though the plasma distribution is asymmetric owing to the toroidal effect.These simulation results are helpful in constructing the relationship between the energy deposition on the detector and parameter distribution on the plasma cross section during HL-3 experiments.This is beneficial for the reconstruction of the fast-electron-distribution function and for optimizing the design of the HXR-imaging system.
文摘For more than 20 years nuclear physicists have used the GEANT code to simulate particle-matter interaction. In most recent version, GEANT4 is a toolkit for simulating the passage of particles though matter, which contains a complete range of functionality including tracking, geometry, physics models, and hits. In this article, an attempt to use GEANT4 to model a double-gap resistive plate chamber （RPC） with its improved efficiency is presented. The efficiencies of the double-gap RPC have been evaluated as a function of gamma energy range 0.005-1000MeV. A comparison to available previous simulation package GEANT3 data is also performed.
基金supported by the Office of Naval Research (ONR), United States of America (USA), under the grant number N00014-16-1-3096。
文摘Optical properties of cobalt ferrite(CoFe2O4) nanoparticles are modeled and simulated employing finite element analysis(FEA) and density functional theory(DFT) for different particle sizes. The simulated absorption maxima of electronic excitations is red-shifted from 330 nm to 410 nm using finite element analysis and from 331.27 nm to 409.07 nm using quantum mechanical method, with increasing particle sizes from 40 nm to 50 nm. The measured absorption maxima matched the simulated results reasonably well and red-shifted to longer wavelengths from 315.59 nm to 426.73 nm with the increase in particle sizes from 30 nm to 50 nm. The DFT simulated, FEA simulated and experimentally derived optical band gap energies, Eg, were also acquired and compared. The simulated Egvalues decreased from 3.228 to 2.478 e V and from 3.266 to 2.456 e V, while the experimental Egvalue decreased from 3.473 to 2.697 e V, with increasing the particle sizes. The research demonstrated that the optical absorption of CoFe2O4 nanoparticles can be described with high accuracy using the quantum mechanical interpretation based on DFT. FEA based simulations have shown limitations for smaller(< 40 nm) nanoparticles likely due to the increased surface scattering that prevented a stable solution for simulations beyond the quasistatic limit. The DFT computational tool developed by this study can enable both the low cost computation and highly reliable prediction of optical absorption properties and optical band edges, and thus contribute to understanding and design of CoFe2O4 nanoparticle properties prior to fabrication and functionalization of them, for a wide range of applications especially for sensing and photonic wave modulations.
文摘Using the RMA4 water quality model to simulate the water quality of Neijiang river in Zhenjiang, the result showed that： in the dry season the ranges of the concentration of various pollutants simulation of Neijiang were BOD5 3.2-5.2 mg/L, CODMn 4.7-6.8 mg/L, NH3-N 0.46-1.8 mg/L, TP 0.23-0.48 mg/L, and in the rainy period, the ranges of the concentration of various pollutants simulation of Neijiang were BOD5 0.69-0.73 mg/L, CODM, 1.9-2.3 mg/L, NH3-N 0.25-0.38 mg/L, TP 0.14-0.17 mg/L.These simulated values were closed to the monitoring values of pollution concentrations of Neijiang, which indicated that RMA4 was certain practical in the river water quality simulation, and simulation results have a certain degree of reliability, and it provides a scientific planning and management method for the river pollution control.
文摘Type I X-ray bursts are the most frequent thermonuclear explosions in nature,resulting from thermonuclear runaway on the surface of an accreting neutron star[1].The breakout reaction 14O(α ,p)17F from the hot CNO cycle may have a prominent impact on the burst light curve and burst ashes[2].However,insufficient experimental information is available to calculate a reliable,precise rate for this reaction[3].We proposed to address the experimental investigation of the 14O(α,p)17F using Time Projection Chamber(TPC)[4].
文摘Compound(Ph_4P)[V_3MP_6](MPH_2=o-HOC_6H_4SH)was obtained by reaction of VCl_3 and Na_2MP in ethanol in the presence of Ph_4PBr.It is triclinic and crystallizes in space group P1,fw=1237.3,a=14.127(4), b=14.342(4),c=15.878(4);α=65.08(2),β=73.09(2),T=78.68(2)°;V=2781.3~3, Z=2,d_c=1.48 g/cm^3.Final R factor is 0.063.The three vanadium atoms are linearly arranged and bridged by the oxygen atoms and terminally chelated by the thiolato-atoms of the six MP^2-ligands in pseudo-S_6 symmetry.
文摘The AEC (Architecture, Engineering, and Construction) industry is gradually shifting away from 2D CAD drawings and toward Building Information Modeling as a result of the fast development of science and technology (BIM). The BIM idea’s introduction emphasizes the need to specify a building in a single building model with adequate information to suit its different needs rather than defining it in fragmented documents. This research work aims to use the BIM 4D for the simulation of the construction sequence of a Swivel Bridge. For that, the software Revit was used to make the 3D model of the bridge, and the software Navisworks was used for the 4D construction simulation of the project. The results demonstrated that BIM technology could help reduce delays and problems with the schedule and improve communication among stakeholders, and BIM visualization and simulation features were very useful compared to traditional planning methods.
