Understanding the adsorption behavior of heavy metals and metalloids on clay minerals is essential for remediating heavy metal-contaminated soils.The adsorption of heavy metals and metalloids on illite(001)and sodium ...Understanding the adsorption behavior of heavy metals and metalloids on clay minerals is essential for remediating heavy metal-contaminated soils.The adsorption of heavy metals and metalloids on illite(001)and sodium montmorillonite(Na-MMT)(001)surfaces was investigated using first-principles calculations in this study,especially As atom and H_(3)AsO_(3) molecule.The adsorption energies of the As atom were−1.94 eV on the illite(001)and−0.56 eV on the Na-MMT(001),whereas,the adsorption energies of the H_(3)AsO_(3) molecule were−1.40 eV on illite(001)and−1.01 eV on Na-MMT(001).The above results indicate that the adsorption was more energetically favorable on illite(001).Additionally,compared to Na-MMT(001),there were more significant interactions between the atoms/molecules on the illite(001).After As atom and H_(3)AsO_(3) molecule adsorption,the electrons were transferred from mineral surface atoms to the adsorbates on both illite(001)and Na-MMT(001)surfaces.Moreover,the adsorption of As atom on illite(001)and Na-MMT(001)surfaces were more energy favorable compared to Hg,Cd,and Cr atoms.Overall,this work provides new insights into the adsorption behavior of As atoms and As molecules on illite and Na-MMT.The results indicate that illite rich soils are more prone to contamination by arsenic compared to soils primarily composed of Na-MMT minerals.展开更多
This study investigates the application of Gurney and flight of fragment equations,typically used to predict metal fragment velocities,in modeling the water jet behavior.Three shotgun cartridge sizes were used as the ...This study investigates the application of Gurney and flight of fragment equations,typically used to predict metal fragment velocities,in modeling the water jet behavior.Three shotgun cartridge sizes were used as the energy source:2.59 g,5.83 g,and 7.13 g.Two configurations were tested:standard(full-barrel water load)and"negative 8"(partial water load).High-speed footage captured water column velocities,and Gurney models,including infinitely tamped and open-faced configurations,combined with the flight of fragment model were used to assess prediction accuracy.Results showed charge strength significantly affects water column velocity,with higher strengths yielding greater stability and velocity retention over distance.The infinitely tamped Gurney model closely predicted experimental velocities,deviating by as little as 1.4%for standard charges and 2.8% for negative 8 charges.Additionally,interesting dynamics such as a 1-2°rise in jet height and the rear overtaking the front was observed.These findings have significant implications for optimizing PAN disruptors and enhancing performance in high-velocity fluid applications and explosive breaching systems.展开更多
Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmeth...Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmethyl)butane(bib)by a hydrothermal method,respectively.X⁃ray crystallography reveals a 2D network constructed by six⁃coordinated Ni(Ⅱ)centers,bib,and Hpdc2-ligands in complex 1,while a 2D network is built by Ni(Ⅱ)and bib ligands in 2.Furthermore,the quantum⁃chemical calculations have been performed on‘molecular fragments’extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in Gaussian 16 and the VASP program.CCDC:2343794,1;2343798,2.展开更多
Taking cemented coal gangue pipeline transportation system in Suncun Coal Mine, Xinwen Mining Group, Shandong Province, China, as an example, the hydraulic calculation approaches and process about gravity pipeline tra...Taking cemented coal gangue pipeline transportation system in Suncun Coal Mine, Xinwen Mining Group, Shandong Province, China, as an example, the hydraulic calculation approaches and process about gravity pipeline transportation of backfill slurry were investigated. The results show that the backfill capability of the backfill system should be higher than 74.4 m3/h according to the mining production and backfill times in the mine; the minimum velocity (critical velocity) and practical working velocity of the backfill slurry are 1.44 and 3.82 m/s, respectively. Various formulae give the maximum ratio of total length to vertical height of pipeline (L/H ratio) of the backfill system of 5.4, and then the reliability and capability of the system can be evaluated.展开更多
The electron structure of FeS2 surface （100） was computed by DFT （density function theory） and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show th...The electron structure of FeS2 surface （100） was computed by DFT （density function theory） and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show that the interaction between xanthate and FeS2 is controlled by the energy of valence band. The products and degree of the reaction depend on the density of state of valence band and concentration election structure on the surface of of positive hole in valence band. Interaction between xanthate and pyrite can be changed by modifying the of the surface of pyrite. Xanthate is adsorbed on the surface of intrinsic pyrite. But the amount of xanthate adsorbed the pyrite with sulfur vacancy is more than that on the surface of the intrinsic pyrite due to the higher electron and vacancy density. Xanthate is not adsorbed on the surface of pyrite with Fe vacancy because of its high Fermi energy展开更多
Calculation grid and turbulence model for numerical simulating pressure fluctuations in a high-speed train tunnel are studied through the comparison analysis of numerical simulation and moving model test.Compared the ...Calculation grid and turbulence model for numerical simulating pressure fluctuations in a high-speed train tunnel are studied through the comparison analysis of numerical simulation and moving model test.Compared the waveforms and peak-peak values of pressure fluctuations between numerical simulation and moving model test,the structured grid and the SST k-ωturbulence model are selected for numerical simulating the process of high-speed train passing through the tunnel.The largest value of pressure wave amplitudes of numerical simulation and moving model test meet each other.And the locations of the largest value of the initial compression and expansion wave amplitude of numerical simulation are in agreement with that of moving model test.The calculated pressure at the measurement point fully conforms to the propagation law of compression and expansion waves in the tunnel.展开更多
The method of two-dimensional viscous space-time conservation element and solution element (CE/SE) can be used to calculate the gas-liquid two-phase interior flow field in pulse detonation engine (PDE). In this paper,...The method of two-dimensional viscous space-time conservation element and solution element (CE/SE) can be used to calculate the gas-liquid two-phase interior flow field in pulse detonation engine (PDE). In this paper, the evolution of the detonation wave and the distribution of its physical parameters were analyzed. The numerical results show that the change of axial velocity of gas is the same as that of detonation pressure. The larger the liquid droplet radius is, the longer the time to get stable detonation wave is. The calculated results coincide with the experimented results better.展开更多
First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated resu...First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2 O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H2 O molecule. Hence, the influence of H2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.展开更多
Elastic wave on seafloor caused by low frequency noise radiated from ship is called ship seismic wave which can be used to identify ship target. In order to analyze the wave components and the propagating properties o...Elastic wave on seafloor caused by low frequency noise radiated from ship is called ship seismic wave which can be used to identify ship target. In order to analyze the wave components and the propagating properties of ship seismic wave, the numerical calculation of synthetic seismograms on seafloor aroused by a low frequency point sound source is carried out using a wave number integration technique combined with inverse Fourier transform. According to the numerical example of hard seafloor, the time series of seismic wave on seafloor are mostly composed of interface waves and normal mode waves. Each normal mode wave has a well defined low cut-off frequency, while the interface wave doesn't have. The frequency dispersion of normal mode wave is obvious when frequency is lower than 100Hz, while the interface wave is dispersive only in the infra-sound frequency range. The time series of seismic wave is dominated by the interface wave when the source frequency is less than the minimal cut-off frequency of normal mode wave.展开更多
The paper presents analysis of the performance and the internal flow behaviour in the vaned diffuser of a radial flow pump using PIV(particle image velocimetry)and pressure probe traverses.PIV measurements have alread...The paper presents analysis of the performance and the internal flow behaviour in the vaned diffuser of a radial flow pump using PIV(particle image velocimetry)and pressure probe traverses.PIV measurements have already been performed at middle height inside one diffuser channel passage for a given speed of rotation and various mass flow rates.These results have been already presented in several previous communications.New experiments have been performed using a three-hole pressure probe traverses from hub to shroud diffuser width at different radial locations between the two diffuser geometrical throats.Numerical simulations are also realized with the commercial codes Star CCM+7.02.011 and CFX.Frozen rotor and fully unsteady calculations of the whole pump have been performed.Comparisons between numerical results,previous experimental PIV results and new probe traverses one's are presented and discussed for one mass flow rate.In this respect,a first attempt to take into account fluid leakages between the rotating and fixed part of the pump has been checked since it may affects the real flow structure inside the diffuser.展开更多
Thermodynamic calculation on the smelting slag of direct recycling of electric arc furnace stainless steelmaking dust was presented. An induction furnace was used to simulate electric arc furnace smelting to recover t...Thermodynamic calculation on the smelting slag of direct recycling of electric arc furnace stainless steelmaking dust was presented. An induction furnace was used to simulate electric arc furnace smelting to recover the metals from the dust. The elements of iron, chromium and nickel in the ingot and the components of metal oxides in the slag were analyzed. The thermodynamic model for FeO Cr 2O 3 MgO SiO 2 slag was set up and the active concentrations of substances in the slag at 1 550 ℃ were determined by thermodynamic calculation according to the experimental data. The results show that the apparent equilibrium constant and quantitative distribution of chromium between slag and steel are unstable and affected by the mass ratios of pellets to start iron and metal reducing agent to the pellets. In order to get satisfactory chromium recovery from the direct recycling of electric arc furnace stainless steelmaking dust, it is important to ensure the mass ratio of pellets to the steel below 0.20 and the mass ratio of metal reducing agent to pellets over 0.18 in practical smelting runs.展开更多
The valuable metals in the dust can be recycled by mixing it with reducing agent carbon and lignosulfonate as the binder to make pellets, then returning the pellets to electric arc furnace (EAF) and adding ferro silic...The valuable metals in the dust can be recycled by mixing it with reducing agent carbon and lignosulfonate as the binder to make pellets, then returning the pellets to electric arc furnace (EAF) and adding ferro silicon. Part of valuable metals in the dust is reduced by carbon and part of them reduced by ferro silicon for the economical consideration. The reduced metals get into the steel in the stainless steel or special steel production. But the sulfur in the lignosulfonate may affect the quality of produced steel, which is dependent on the status of the smelting slag. The experiments were conducted in the way of changing the ratio of start iron, pellets, ferro silicon and lime. The content of the slag was checked by XRF for the calculation thermodynamics study. The active concentrations of materials in the slag, the slag abilities of oxidation and sulfur removal in EAF dust reduction process were determined by thermodynamics calculation study on CaO MgO FeO Fe 2O 3 SiO 2 S slag at 1 550 ℃. The oxidation ability of slag can be expressed as N (FetO)= N (FeO)+6 N (Fe 2O 3)+8 N (Fe 3O 4). The sulfur removal ability is dependent on the amount of added ferro silicon and the basicity of the slag. The calculation thermodynamics model was set up and it could be applied to the practical production.展开更多
Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.I...Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.展开更多
In order to overcome the wide crack of ordinary reinforced concrete (RC) at service stage which affects the service performance and durability of structures,a kind of concrete structure with skin textile reinforcement...In order to overcome the wide crack of ordinary reinforced concrete (RC) at service stage which affects the service performance and durability of structures,a kind of concrete structure with skin textile reinforcement is proposed,namely a part of concrete cover of RC members is replaced by textile reinforced concrete (TRC).The flexural experimental results indicate that when the reinforcement ratios of steel bars are constant,compared with control beams,the average value of crack loads of the beams,whose reinforcement ratios of textile are 0.018%,0.036% and 0.055%,increases by 15.5%,20.4% and 31.1%,respectively,the average value of yield loads respectively increases by 12.5%,19.9% and 21.1% and the average value of ultimate loads respectively increases by 8.5%,26.0% and 44.0%,respectively.Considerable reduction in cracks width and spacing is observed for specimens with a TRC layer,and when the beams yield,the maximum crack width of the beam with textile stuck no sand and the beam with textile stuck sand is reduced by around 60% and 70%,respectively.Surface treatment of textile and mixing polypropylene fiber into fine grained concrete contribute to enhance the service performance of the flexural element.Embedding U-shaped hoop has almost no effect on the control of the crack width.Finally,the calculation method of ultimate bearing capacity of this flexural component with TRC layer was presented.Comparison between the calculated and the experimental values reveals satisfactory agreement,and the maximum error is no more than 6%.展开更多
An analytic electromagnetic calculation method for doubly fed induction generator(DFIG) in wind turbine system was presented. Based on the operation principles, steady state equivalent circuit and basic equations of D...An analytic electromagnetic calculation method for doubly fed induction generator(DFIG) in wind turbine system was presented. Based on the operation principles, steady state equivalent circuit and basic equations of DFIG, the modeling for electromagnetic calculation of DFIG was proposed. The electromagnetic calculation of DFIG was divided into three steps: the magnetic flux calculation, parameters derivation and performance checks. For each step, the detailed numeric calculation formulas were all derived. Combining the calculation formulas, the whole electromagnetic calculation procedure was established, which consisted of three iterative calculation loops, including magnetic saturation coefficient, electromotive force and total output power. All of the electromagnetic and performance data of DIFG can be calculated conveniently by the established calculation procedure, which can be used to evaluate the new designed machine. A 1.5 MW DFIG designed by the proposed procedure was built, for which the whole type tests including no-load test, load test and temperature rising test were carried out. The test results have shown that the DFIG satisfies technical requirements and the test data fit well with the calculation results which prove the correctness of the presented calculation method.展开更多
In this paper, the general calculation formulas of radial matrix elements for relativistic n-dimensional hydrogen atom of spin S=0 are obtained, and the recurrence relation of different power order radial matrix eleme...In this paper, the general calculation formulas of radial matrix elements for relativistic n-dimensional hydrogen atom of spin S=0 are obtained, and the recurrence relation of different power order radial matrix elements are also derived.展开更多
The distribution of shear stress on the cross-section of plastic metal solid circular shaft under pure torsion yielding, the applicability of complete plastic model assumption and the shear stress formula were researc...The distribution of shear stress on the cross-section of plastic metal solid circular shaft under pure torsion yielding, the applicability of complete plastic model assumption and the shear stress formula were researched. Based on the shear stress formula of circular shaft under pure torsion in elastic stage, the formula of torque in elastic stage and the definition of yield, it is obtained that the yielding stage of plastic metal shaft under pure torsion is only a surface phenomenon of torque-torsion angle relationship, and the distribution of shear stress is essentially different from that of tensile stress when yielding under uniaxial tension. The pure torsion platform-torsion angle and the shape of torque-torsion angle curve cannot change the distribution of shear stress on the shaft cross-section. The distribution of shear stress is still linear with the maximum shear stress ts. The complete plasticity model assumption is not in accordance with the actual situation of shaft under torsion. The experimental strength data of nine plastic metals are consistent with the calculated results of the new limiting strain energy strength theory （LSEST）. The traditional yield stress formula for plastic shaft under torsion is reasonable. The shear stress formula based on the plane assumption in material mechanics is applicable for all loaded stages of torsion shaft.展开更多
The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approach...The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approaches are used to explore effective methods to predict dielectric constants of a series of 12 energetic materials(EMs)for which experimental data needed to experimentally determine the dielectric constant(refractive indices)are available.These include military grades energetic materials,nitro and peroxide compounds,and the widely used nitroglycerin.Ab-initio and DFT calculations are conducted.In order to calculate dielectric constant values of materials,potential DFT functional combined with basis sets are considered for testing.Accuracy of the calculations are compared to experimental data listed in the scientific literature,and time required for calculations are both evaluated and discussed.The best functional/basis set combinations among those tested are CAM-B3LYP and AUG-ccpVDZm,which provide great results,with accuracy deviations below 5%when calculated results are compared to experimental data.展开更多
The thermal conductivity of rock is an important parameter for the deep mine and the geothermal development. It is often not possible to measure the thermal conductivity of the rocks present in the deep strata, and th...The thermal conductivity of rock is an important parameter for the deep mine and the geothermal development. It is often not possible to measure the thermal conductivity of the rocks present in the deep strata, and the usual approach is to calculate thermal conductivity including mineralogy and porosity. The compositions of core samples from the MID01 borehole in the Bjorko area were determined, and the mineral composition was classified. The calculation of the thermal conductivity of rock in the borehole was carried out, and the main factors for the thermal conductivity of rock were analyzed. The results show that the calculated thermal conductivity of rock is reliable and useful for the design and calculation of geothermal development in the Bjorko area.展开更多
Surfactant molecules, when dispersed in solution, have been shown to spontaneously form aggregates. Our previous studies on molecular dynamics(MD) calculations have shown that ionic sodium dodecyl sulfate molecules qu...Surfactant molecules, when dispersed in solution, have been shown to spontaneously form aggregates. Our previous studies on molecular dynamics(MD) calculations have shown that ionic sodium dodecyl sulfate molecules quickly aggregated even when the aggregation number is small. The aggregation rate, however, decreased for larger aggregation numbers. In addition, studies have shown that micelle formation was not completed even after a 100 ns-long MD run(Chem. Phys. Lett. 2016, 646, 36). Herein, we analyze the free energy change of micelle formation based on chemical species model combined with molecular dynamics calculations. First, the free energy landscape of the aggregation, ?G_(i+j)^+, where two aggregates with sizes i and j associate to form the(i + j)-mer, was investigated using the free energy of micelle formation of the i-mer, G_i^+, which was obtained through MD calculations. The calculated ?G_(i+j)^+ was negative for all the aggregations where the sum of DS ions in the two aggregates was 60 or less. From the viewpoint of chemical equilibrium, aggregation to the stable micelle is desired. Further, the free energy profile along possible aggregation pathways was investigated, starting from small aggregates and ending with the complete thermodynamically stable micelles in solution. The free energy profiles, G(l, k), of the aggregates at l-th aggregation path and k-th state were evaluated by the formation free energy ∑_in_i( l,k)G_i^+ and the free energy of mixing ∑_in_i( l,k)k_BTln( n_i( l,k)/n( l,k)), where ni(l, k) is the number of i-mer in the system at the l-th i aggregation path and k-th state, with n(l,k)= ∑_n_i( l,k). All the aggregation pathways were obtained from the initial i state of 12 pentamers to the stable micelle with i = 60. All the calculated G(l, k) values monotonically decreased with increasing k. This indicates that there are no free energy barriers along the pathways. Hence, the slowdown is not due to the thermodynamic stability of the aggregates, but rather the kinetics that inhibit the association of the fragments. The time required for a collision between aggregates, one of the kinetic factors, was evaluated using the fast passage time, t_(FPT). The calculated t_(FPT) was about 20 ns for the aggregates with N = 31. Therefore, if aggregation is a diffusion-controlled process, it should be completed within the 100 ns-simulation. However, aggregation does not occur due to the free energy barrier between the aggregates, that is, the repulsive force acting on them. This may be caused by electrostatic repulsions produced by the overlap of the electric double layers, which are formed by the negative charge of the hydrophilic groups and counter sodium ions on the surface of the aggregates.展开更多
基金Project(22376221)supported by the National Natural Science Foundation of ChinaProject(2024JJ2074)supported by the Natural Science Foundation of Hunan Province,ChinaProject(2023QNRC001)supported by the Young Elite Scientists Sponsorship Program by CAST。
文摘Understanding the adsorption behavior of heavy metals and metalloids on clay minerals is essential for remediating heavy metal-contaminated soils.The adsorption of heavy metals and metalloids on illite(001)and sodium montmorillonite(Na-MMT)(001)surfaces was investigated using first-principles calculations in this study,especially As atom and H_(3)AsO_(3) molecule.The adsorption energies of the As atom were−1.94 eV on the illite(001)and−0.56 eV on the Na-MMT(001),whereas,the adsorption energies of the H_(3)AsO_(3) molecule were−1.40 eV on illite(001)and−1.01 eV on Na-MMT(001).The above results indicate that the adsorption was more energetically favorable on illite(001).Additionally,compared to Na-MMT(001),there were more significant interactions between the atoms/molecules on the illite(001).After As atom and H_(3)AsO_(3) molecule adsorption,the electrons were transferred from mineral surface atoms to the adsorbates on both illite(001)and Na-MMT(001)surfaces.Moreover,the adsorption of As atom on illite(001)and Na-MMT(001)surfaces were more energy favorable compared to Hg,Cd,and Cr atoms.Overall,this work provides new insights into the adsorption behavior of As atoms and As molecules on illite and Na-MMT.The results indicate that illite rich soils are more prone to contamination by arsenic compared to soils primarily composed of Na-MMT minerals.
基金supported and funded internally through Dr. Catherine Johnson's research funds at Missouri S&T
文摘This study investigates the application of Gurney and flight of fragment equations,typically used to predict metal fragment velocities,in modeling the water jet behavior.Three shotgun cartridge sizes were used as the energy source:2.59 g,5.83 g,and 7.13 g.Two configurations were tested:standard(full-barrel water load)and"negative 8"(partial water load).High-speed footage captured water column velocities,and Gurney models,including infinitely tamped and open-faced configurations,combined with the flight of fragment model were used to assess prediction accuracy.Results showed charge strength significantly affects water column velocity,with higher strengths yielding greater stability and velocity retention over distance.The infinitely tamped Gurney model closely predicted experimental velocities,deviating by as little as 1.4%for standard charges and 2.8% for negative 8 charges.Additionally,interesting dynamics such as a 1-2°rise in jet height and the rear overtaking the front was observed.These findings have significant implications for optimizing PAN disruptors and enhancing performance in high-velocity fluid applications and explosive breaching systems.
文摘Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmethyl)butane(bib)by a hydrothermal method,respectively.X⁃ray crystallography reveals a 2D network constructed by six⁃coordinated Ni(Ⅱ)centers,bib,and Hpdc2-ligands in complex 1,while a 2D network is built by Ni(Ⅱ)and bib ligands in 2.Furthermore,the quantum⁃chemical calculations have been performed on‘molecular fragments’extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in Gaussian 16 and the VASP program.CCDC:2343794,1;2343798,2.
基金Project(50490270) supported by the National Natural Science Foundation of China
文摘Taking cemented coal gangue pipeline transportation system in Suncun Coal Mine, Xinwen Mining Group, Shandong Province, China, as an example, the hydraulic calculation approaches and process about gravity pipeline transportation of backfill slurry were investigated. The results show that the backfill capability of the backfill system should be higher than 74.4 m3/h according to the mining production and backfill times in the mine; the minimum velocity (critical velocity) and practical working velocity of the backfill slurry are 1.44 and 3.82 m/s, respectively. Various formulae give the maximum ratio of total length to vertical height of pipeline (L/H ratio) of the backfill system of 5.4, and then the reliability and capability of the system can be evaluated.
基金Project(20047) supported by the Foundation of National Excellent Doctoral Dissertation of China Project(50204013)supported by the National Natural Science Foundation of China
文摘The electron structure of FeS2 surface （100） was computed by DFT （density function theory） and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show that the interaction between xanthate and FeS2 is controlled by the energy of valence band. The products and degree of the reaction depend on the density of state of valence band and concentration election structure on the surface of of positive hole in valence band. Interaction between xanthate and pyrite can be changed by modifying the of the surface of pyrite. Xanthate is adsorbed on the surface of intrinsic pyrite. But the amount of xanthate adsorbed the pyrite with sulfur vacancy is more than that on the surface of the intrinsic pyrite due to the higher electron and vacancy density. Xanthate is not adsorbed on the surface of pyrite with Fe vacancy because of its high Fermi energy
文摘Calculation grid and turbulence model for numerical simulating pressure fluctuations in a high-speed train tunnel are studied through the comparison analysis of numerical simulation and moving model test.Compared the waveforms and peak-peak values of pressure fluctuations between numerical simulation and moving model test,the structured grid and the SST k-ωturbulence model are selected for numerical simulating the process of high-speed train passing through the tunnel.The largest value of pressure wave amplitudes of numerical simulation and moving model test meet each other.And the locations of the largest value of the initial compression and expansion wave amplitude of numerical simulation are in agreement with that of moving model test.The calculated pressure at the measurement point fully conforms to the propagation law of compression and expansion waves in the tunnel.
基金Sponsored by the National Natural Science Foundation of China (10672080)
文摘The method of two-dimensional viscous space-time conservation element and solution element (CE/SE) can be used to calculate the gas-liquid two-phase interior flow field in pulse detonation engine (PDE). In this paper, the evolution of the detonation wave and the distribution of its physical parameters were analyzed. The numerical results show that the change of axial velocity of gas is the same as that of detonation pressure. The larger the liquid droplet radius is, the longer the time to get stable detonation wave is. The calculated results coincide with the experimented results better.
基金Project(51164001)supported by the National Natural Science Foundation of China
文摘First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2 O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H2 O molecule. Hence, the influence of H2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.
基金Sponsored by National Nature Science Foundation of China ( 51179195)National Defense Foundation of China ( 513030203-02)
文摘Elastic wave on seafloor caused by low frequency noise radiated from ship is called ship seismic wave which can be used to identify ship target. In order to analyze the wave components and the propagating properties of ship seismic wave, the numerical calculation of synthetic seismograms on seafloor aroused by a low frequency point sound source is carried out using a wave number integration technique combined with inverse Fourier transform. According to the numerical example of hard seafloor, the time series of seismic wave on seafloor are mostly composed of interface waves and normal mode waves. Each normal mode wave has a well defined low cut-off frequency, while the interface wave doesn't have. The frequency dispersion of normal mode wave is obvious when frequency is lower than 100Hz, while the interface wave is dispersive only in the infra-sound frequency range. The time series of seismic wave is dominated by the interface wave when the source frequency is less than the minimal cut-off frequency of normal mode wave.
文摘The paper presents analysis of the performance and the internal flow behaviour in the vaned diffuser of a radial flow pump using PIV(particle image velocimetry)and pressure probe traverses.PIV measurements have already been performed at middle height inside one diffuser channel passage for a given speed of rotation and various mass flow rates.These results have been already presented in several previous communications.New experiments have been performed using a three-hole pressure probe traverses from hub to shroud diffuser width at different radial locations between the two diffuser geometrical throats.Numerical simulations are also realized with the commercial codes Star CCM+7.02.011 and CFX.Frozen rotor and fully unsteady calculations of the whole pump have been performed.Comparisons between numerical results,previous experimental PIV results and new probe traverses one's are presented and discussed for one mass flow rate.In this respect,a first attempt to take into account fluid leakages between the rotating and fixed part of the pump has been checked since it may affects the real flow structure inside the diffuser.
文摘Thermodynamic calculation on the smelting slag of direct recycling of electric arc furnace stainless steelmaking dust was presented. An induction furnace was used to simulate electric arc furnace smelting to recover the metals from the dust. The elements of iron, chromium and nickel in the ingot and the components of metal oxides in the slag were analyzed. The thermodynamic model for FeO Cr 2O 3 MgO SiO 2 slag was set up and the active concentrations of substances in the slag at 1 550 ℃ were determined by thermodynamic calculation according to the experimental data. The results show that the apparent equilibrium constant and quantitative distribution of chromium between slag and steel are unstable and affected by the mass ratios of pellets to start iron and metal reducing agent to the pellets. In order to get satisfactory chromium recovery from the direct recycling of electric arc furnace stainless steelmaking dust, it is important to ensure the mass ratio of pellets to the steel below 0.20 and the mass ratio of metal reducing agent to pellets over 0.18 in practical smelting runs.
文摘The valuable metals in the dust can be recycled by mixing it with reducing agent carbon and lignosulfonate as the binder to make pellets, then returning the pellets to electric arc furnace (EAF) and adding ferro silicon. Part of valuable metals in the dust is reduced by carbon and part of them reduced by ferro silicon for the economical consideration. The reduced metals get into the steel in the stainless steel or special steel production. But the sulfur in the lignosulfonate may affect the quality of produced steel, which is dependent on the status of the smelting slag. The experiments were conducted in the way of changing the ratio of start iron, pellets, ferro silicon and lime. The content of the slag was checked by XRF for the calculation thermodynamics study. The active concentrations of materials in the slag, the slag abilities of oxidation and sulfur removal in EAF dust reduction process were determined by thermodynamics calculation study on CaO MgO FeO Fe 2O 3 SiO 2 S slag at 1 550 ℃. The oxidation ability of slag can be expressed as N (FetO)= N (FeO)+6 N (Fe 2O 3)+8 N (Fe 3O 4). The sulfur removal ability is dependent on the amount of added ferro silicon and the basicity of the slag. The calculation thermodynamics model was set up and it could be applied to the practical production.
基金Project(61172047) supported by the National Natural Science Foundation of China
文摘Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.
基金Project(51108451)supported by the National Natural Science Foundation of ChinaProject(BK2011220)supported by the Natural Science Foundation of Jiangsu Province,China+2 种基金Projects(2010QNA45,2011FZA4017)supported by the Fundamental Research Funds for the Central Universities of ChinaProject(2012M511817)supported by the Postdoctoral Science Foundation of ChinaProject(1102082C)supported by the Postdoctoral Science Foundation of Jiangsu Province,China
文摘In order to overcome the wide crack of ordinary reinforced concrete (RC) at service stage which affects the service performance and durability of structures,a kind of concrete structure with skin textile reinforcement is proposed,namely a part of concrete cover of RC members is replaced by textile reinforced concrete (TRC).The flexural experimental results indicate that when the reinforcement ratios of steel bars are constant,compared with control beams,the average value of crack loads of the beams,whose reinforcement ratios of textile are 0.018%,0.036% and 0.055%,increases by 15.5%,20.4% and 31.1%,respectively,the average value of yield loads respectively increases by 12.5%,19.9% and 21.1% and the average value of ultimate loads respectively increases by 8.5%,26.0% and 44.0%,respectively.Considerable reduction in cracks width and spacing is observed for specimens with a TRC layer,and when the beams yield,the maximum crack width of the beam with textile stuck no sand and the beam with textile stuck sand is reduced by around 60% and 70%,respectively.Surface treatment of textile and mixing polypropylene fiber into fine grained concrete contribute to enhance the service performance of the flexural element.Embedding U-shaped hoop has almost no effect on the control of the crack width.Finally,the calculation method of ultimate bearing capacity of this flexural component with TRC layer was presented.Comparison between the calculated and the experimental values reveals satisfactory agreement,and the maximum error is no more than 6%.
基金Project(2011DFA62240) supported by the International Scientific and Technological Cooperation Projects,ChinaProject(019945-SES6) supported by the European Union(EU)6th Framework Program UP-WIND Project,Denmark
文摘An analytic electromagnetic calculation method for doubly fed induction generator(DFIG) in wind turbine system was presented. Based on the operation principles, steady state equivalent circuit and basic equations of DFIG, the modeling for electromagnetic calculation of DFIG was proposed. The electromagnetic calculation of DFIG was divided into three steps: the magnetic flux calculation, parameters derivation and performance checks. For each step, the detailed numeric calculation formulas were all derived. Combining the calculation formulas, the whole electromagnetic calculation procedure was established, which consisted of three iterative calculation loops, including magnetic saturation coefficient, electromotive force and total output power. All of the electromagnetic and performance data of DIFG can be calculated conveniently by the established calculation procedure, which can be used to evaluate the new designed machine. A 1.5 MW DFIG designed by the proposed procedure was built, for which the whole type tests including no-load test, load test and temperature rising test were carried out. The test results have shown that the DFIG satisfies technical requirements and the test data fit well with the calculation results which prove the correctness of the presented calculation method.
文摘In this paper, the general calculation formulas of radial matrix elements for relativistic n-dimensional hydrogen atom of spin S=0 are obtained, and the recurrence relation of different power order radial matrix elements are also derived.
文摘The distribution of shear stress on the cross-section of plastic metal solid circular shaft under pure torsion yielding, the applicability of complete plastic model assumption and the shear stress formula were researched. Based on the shear stress formula of circular shaft under pure torsion in elastic stage, the formula of torque in elastic stage and the definition of yield, it is obtained that the yielding stage of plastic metal shaft under pure torsion is only a surface phenomenon of torque-torsion angle relationship, and the distribution of shear stress is essentially different from that of tensile stress when yielding under uniaxial tension. The pure torsion platform-torsion angle and the shape of torque-torsion angle curve cannot change the distribution of shear stress on the shaft cross-section. The distribution of shear stress is still linear with the maximum shear stress ts. The complete plasticity model assumption is not in accordance with the actual situation of shaft under torsion. The experimental strength data of nine plastic metals are consistent with the calculated results of the new limiting strain energy strength theory （LSEST）. The traditional yield stress formula for plastic shaft under torsion is reasonable. The shear stress formula based on the plane assumption in material mechanics is applicable for all loaded stages of torsion shaft.
文摘The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approaches are used to explore effective methods to predict dielectric constants of a series of 12 energetic materials(EMs)for which experimental data needed to experimentally determine the dielectric constant(refractive indices)are available.These include military grades energetic materials,nitro and peroxide compounds,and the widely used nitroglycerin.Ab-initio and DFT calculations are conducted.In order to calculate dielectric constant values of materials,potential DFT functional combined with basis sets are considered for testing.Accuracy of the calculations are compared to experimental data listed in the scientific literature,and time required for calculations are both evaluated and discussed.The best functional/basis set combinations among those tested are CAM-B3LYP and AUG-ccpVDZm,which provide great results,with accuracy deviations below 5%when calculated results are compared to experimental data.
基金Project(50490274) supported by the National Natural Science Foundation of China project supported by the PostdoctoralScience Foundation of China and Bjorko project supported by the Energy Agency of Sweden
文摘The thermal conductivity of rock is an important parameter for the deep mine and the geothermal development. It is often not possible to measure the thermal conductivity of the rocks present in the deep strata, and the usual approach is to calculate thermal conductivity including mineralogy and porosity. The compositions of core samples from the MID01 borehole in the Bjorko area were determined, and the mineral composition was classified. The calculation of the thermal conductivity of rock in the borehole was carried out, and the main factors for the thermal conductivity of rock were analyzed. The results show that the calculated thermal conductivity of rock is reliable and useful for the design and calculation of geothermal development in the Bjorko area.
基金This work was supported by FLAGSHIP2020,MEXT within Priority Study 5(Development of New Fundamental Technologies for High-Efficiency Energy Creation,Conversion/Storage and Use)Using Computational Resources of the K Computer Provided by the RIKEN Advanced
文摘Surfactant molecules, when dispersed in solution, have been shown to spontaneously form aggregates. Our previous studies on molecular dynamics(MD) calculations have shown that ionic sodium dodecyl sulfate molecules quickly aggregated even when the aggregation number is small. The aggregation rate, however, decreased for larger aggregation numbers. In addition, studies have shown that micelle formation was not completed even after a 100 ns-long MD run(Chem. Phys. Lett. 2016, 646, 36). Herein, we analyze the free energy change of micelle formation based on chemical species model combined with molecular dynamics calculations. First, the free energy landscape of the aggregation, ?G_(i+j)^+, where two aggregates with sizes i and j associate to form the(i + j)-mer, was investigated using the free energy of micelle formation of the i-mer, G_i^+, which was obtained through MD calculations. The calculated ?G_(i+j)^+ was negative for all the aggregations where the sum of DS ions in the two aggregates was 60 or less. From the viewpoint of chemical equilibrium, aggregation to the stable micelle is desired. Further, the free energy profile along possible aggregation pathways was investigated, starting from small aggregates and ending with the complete thermodynamically stable micelles in solution. The free energy profiles, G(l, k), of the aggregates at l-th aggregation path and k-th state were evaluated by the formation free energy ∑_in_i( l,k)G_i^+ and the free energy of mixing ∑_in_i( l,k)k_BTln( n_i( l,k)/n( l,k)), where ni(l, k) is the number of i-mer in the system at the l-th i aggregation path and k-th state, with n(l,k)= ∑_n_i( l,k). All the aggregation pathways were obtained from the initial i state of 12 pentamers to the stable micelle with i = 60. All the calculated G(l, k) values monotonically decreased with increasing k. This indicates that there are no free energy barriers along the pathways. Hence, the slowdown is not due to the thermodynamic stability of the aggregates, but rather the kinetics that inhibit the association of the fragments. The time required for a collision between aggregates, one of the kinetic factors, was evaluated using the fast passage time, t_(FPT). The calculated t_(FPT) was about 20 ns for the aggregates with N = 31. Therefore, if aggregation is a diffusion-controlled process, it should be completed within the 100 ns-simulation. However, aggregation does not occur due to the free energy barrier between the aggregates, that is, the repulsive force acting on them. This may be caused by electrostatic repulsions produced by the overlap of the electric double layers, which are formed by the negative charge of the hydrophilic groups and counter sodium ions on the surface of the aggregates.
