The numerical simulation of the fluid flow and the flexible rod(s)interaction is more complicated and has lower efficiency due to the high computational cost.In this paper,a semi-resolved model coupling the computatio...The numerical simulation of the fluid flow and the flexible rod(s)interaction is more complicated and has lower efficiency due to the high computational cost.In this paper,a semi-resolved model coupling the computational fluid dynamics and the flexible rod dynamics is proposed using a two-way domain expansion method.The gov-erning equations of the flexible rod dynamics are discretized and solved by the finite element method,and the fluid flow is simulated by the finite volume method.The interaction between fluids and solid rods is modeled by introducing body force terms into the momentum equations.Referred to the traditional semi-resolved numerical model,an anisotropic Gaussian kernel function method is proposed to specify the interactive forces between flu-ids and solid bodies for non-circle rod cross-sections.A benchmark of the flow passing around a single flexible plate with a rectangular cross-section is used to validate the algorithm.Focused on the engineering applications,a test case of a finite patch of cylinders is implemented to validate the accuracy and efficiency of the coupled model.展开更多
The construction and operation of sulfur-containing gas storage are often more difficult than a non-sulfur storage facility due to the need to prevent environmental contamination from H_(2)S leaks,as well as the corro...The construction and operation of sulfur-containing gas storage are often more difficult than a non-sulfur storage facility due to the need to prevent environmental contamination from H_(2)S leaks,as well as the corrosive effects of H_(2)S on production facilities.Rapid elutriation of H_(2)S from the reservoir during the construction of the gas storage is an effective way to avoid these problems.However,the existing H_(2)S elutriation method has low efficiency and high economic cost,which limits the development of reconstructed gas storage of sulfur-containing gas reservoirs.To improve the efficiency of H_(2)S elutriation in sulfur-containing gas reservoirs and enhance the economic benefits,a numerical simulation model of multiphase flow components was established to study the migration law of H_(2)S in the multi-cycle operation of gas storage.Based on the H_(2)S migrate law,the displacement H_(2)S elutriation method was developed,and the elutriation mechanism and elutriation efficiency of the two methods were compared and analyzed.In addition,the main controlling factors affecting the H_(2)S elutriation efficiency were investigated,and the H_(2)S elutriation scheme of H gas storage was optimized.The results indicate that H_(2)S migrates between near-well and far-well regions under pressure differentials.The traditional H_(2)S elutriation method relies on concentration gradient diffusion,whereas the displacement elutriation approach leverages pressure differentials with higher H_(2)S elutriation efficiency.For the displacement elutriation method,higher reservoir permeability enhances the peak-shaving capacity of the gas storage but has a minor impact on H_(2)S elutriation when the formation permeability is between 30 and 100 mD.The elutriation efficiency is significantly higher when wells are drilled in the high structural parts of the reservoir compared to the low structural parts.Longer displacement elutriation time within a cycle improves H_(2)S elutriation efficiency but reduces the working gas volume of the storage.Therefore,the optimal displacement time for H gas storage is 60 days.An optimized H_(2)S elutriation scheme enabled the working gas to meet the national first-class natural gas standard within 10 cycles.This study elucidates H_(2)S migration patterns,H_(2)S elutriation mechanisms,and key influence factors on H_(2)S elutriation efficiency,offering valuable technical insights for sour gas storage operations.展开更多
A kind of amphiphilic functional monomer was selected to modify polyacrylamide （PAM） or partially hydrolyzed polyacrylamide （HPAM）. The relative properties of the modified polyacrylamide （HM-PAM） and modified pa...A kind of amphiphilic functional monomer was selected to modify polyacrylamide （PAM） or partially hydrolyzed polyacrylamide （HPAM）. The relative properties of the modified polyacrylamide （HM-PAM） and modified partially hydrolyzed polyacrylamide （HM-HPAM） such as radius of gyration （Rg）, hydrodynamic radius （RH）, and radial distribution functions （RDFs） have been studied to find the intrinsic relation between the microstructure of the polymer chain and the intrinsic viscosities with changing the amotmt of modified monomers from 1% to 4%. The simulation results show that, compared to HPAM, HM-HPAM has a better performance in increasing viscosity when the percentage of modified monomers is 2% and has a stronger salt tolerance when the modified monomers is 4%. Furthermore, a complex hydrogen bonding network was revealed with the analysis of radial distribution functions （RDFs） and the pair correlation function was used to investigate the diffusivity of Na^＋ and carbon atoms in the COO^- group.展开更多
We calculate the electrical and thermal conductivity of hydrogen for a wide range of densities and temperatures by using molecular dynamics simulations informed by density functional theory.On the basis of the corresp...We calculate the electrical and thermal conductivity of hydrogen for a wide range of densities and temperatures by using molecular dynamics simulations informed by density functional theory.On the basis of the corresponding extended ab initio data set,we construct interpolation formulas covering the range from low-density,high-temperature to high-density,low-temperature plasmas.Our conductivity model repro-duces the well-known limits of the Spitzer and Ziman theory.We compare with available experimental data andfind very good agreement.The new conductivity model can be applied,for example,in dynamo simulations for magneticfield generation in gas giant planets,brown dwarfs,and stellar envelopes.展开更多
The process of entrainment-mixing between cumulus clouds and the ambient air is important for the development of cumulus clouds.Accurately obtaining the entrainment rate(λ)is particularly important for its parameteri...The process of entrainment-mixing between cumulus clouds and the ambient air is important for the development of cumulus clouds.Accurately obtaining the entrainment rate(λ)is particularly important for its parameterization within the overall cumulus parameterization scheme.In this study,an improved bulk-plume method is proposed by solving the equations of two conserved variables simultaneously to calculateλof cumulus clouds in a large-eddy simulation.The results demonstrate that the improved bulk-plume method is more reliable than the traditional bulk-plume method,becauseλ,as calculated from the improved method,falls within the range ofλvalues obtained from the traditional method using different conserved variables.The probability density functions ofλfor all data,different times,and different heights can be well-fitted by a log-normal distribution,which supports the assumed stochastic entrainment process in previous studies.Further analysis demonstrate that the relationship betweenλand the vertical velocity is better than other thermodynamic/dynamical properties;thus,the vertical velocity is recommended as the primary influencing factor for the parameterization ofλin the future.The results of this study enhance the theoretical understanding ofλand its influencing factors and shed new light on the development ofλparameterization.展开更多
The galvanic coupling intra-body communication （IBC） was mathematically simulated based on the proposed transfer function. Firstly, a galvanic coupling IBC circuit model was developed and the corresponding parameter...The galvanic coupling intra-body communication （IBC） was mathematically simulated based on the proposed transfer function. Firstly, a galvanic coupling IBC circuit model was developed and the corresponding parameters were discussed. Secondly, the transfer function of the galvanic coupling IBC was derived and proposed. Finally, the signal attenuation characteristics of the galvanic coupling IBC were measured along different signal transmission paths of actual human bodies, while the corresponding mathematical simulations based on the proposed transfer function were carried out. Our investigation showed that the mathematical simulation results coincided with the measured results over the frequency range of 100kHz to 5MHz, which indicated that the proposed transfer function could be useful for theoretical analysis and application of the galvanic coupling IBC.展开更多
Wire arc additive manufacture(WAAM) is a new technique to fabricate large-scale complex aluminum alloy components.However, the performance of the parts is critically influenced by residual stresses and deformation. A ...Wire arc additive manufacture(WAAM) is a new technique to fabricate large-scale complex aluminum alloy components.However, the performance of the parts is critically influenced by residual stresses and deformation. A sequentially thermal-mechanical coupled model of residual stress and deformation for aluminum alloy WAAM parts was established based on commercial FE software ABAQUS. The temperature field was calculated by the moving heat source(MHS) method. The temperature function was obtained according to the distribution of the peak temperature. Furthermore, the MHS method and segmented temperature function(STF) method were used to calculate the residual stress and deformation. The results show that the STF method satisfies both the efficiency and accuracy requirements. 1-segment, 3-segment, and 5-segment STF methods can shorten the time for mechanical analysis by 91%, 79%, 63%, respectively.The error of the residual stress and deformation are all less than 20%. STF method provides an effective way to predict the residual stress and deformation of large-scale WAAM parts.展开更多
Piles in a group experience additional displacements in soil due to pile-to-pile interactions apart from those resulting from the external loading.The effect of these interactions determined assuming soil as an elasti...Piles in a group experience additional displacements in soil due to pile-to-pile interactions apart from those resulting from the external loading.The effect of these interactions determined assuming soil as an elastic and/or viscoelastic material on pile head impedance functions of the pile group is studied by relating the group stiffness to the static stiffness of a single pile.However,the prevailing elastic solutions may misestimate the resulting pile group response due to the lack of consideration for either soil(material)and/or soil-pile interface nonlinearities.It is well established that soil behaves nonlinearly under moderate-to-high loading amplitudes,and besides,the soil-pile interface nonlinearity can exist even at small loading amplitudes.This study addresses the effects of these nonlinearities on the vertical impedance functions of a 3×3-pile group using numerical methods by direct analyses and superposition using pile-to-pile interaction factors.The numerical results are validated using scaled model tests under 1 g conditions.The results highlight the overestimation of pile-to-pile interactions in the pile group when assuming elastic soil conditions.The cases either by direct analyses or superposition approach involving soil and soil-pile interface nonlinearities agree well with the experimental pile group responses under close-to-elastic and nonlinear conditions.展开更多
Ensemble simulations, which use multiple short independent trajectories from dispersive initial conformations, rather than a single long trajectory as used in traditional simulations, are expected to sample complex sy...Ensemble simulations, which use multiple short independent trajectories from dispersive initial conformations, rather than a single long trajectory as used in traditional simulations, are expected to sample complex systems such as biomolecules much more efficiently. The re-weighted ensemble dynamics（RED） is designed to combine these short trajectories to reconstruct the global equilibrium distribution. In the RED, a number of conformational functions, named as basis functions,are applied to relate these trajectories to each other, then a detailed-balance-based linear equation is built, whose solution provides the weights of these trajectories in equilibrium distribution. Thus, the sufficient and efficient selection of basis functions is critical to the practical application of RED. Here, we review and present a few possible ways to generally construct basis functions for applying the RED in complex molecular systems. Especially, for systems with less priori knowledge, we could generally use the root mean squared deviation（RMSD） among conformations to split the whole conformational space into a set of cells, then use the RMSD-based-cell functions as basis functions. We demonstrate the application of the RED in typical systems, including a two-dimensional toy model, the lattice Potts model, and a short peptide system. The results indicate that the RED with the constructions of basis functions not only more efficiently sample the complex systems, but also provide a general way to understand the metastable structure of conformational space.展开更多
A mathematic model is developed with viscosity of molten matrix,centrifugalforce,casting temperature,mold temperature and other parameters taken intoconsideration for preditction of the distribution of reinforced part...A mathematic model is developed with viscosity of molten matrix,centrifugalforce,casting temperature,mold temperature and other parameters taken intoconsideration for preditction of the distribution of reinforced particles during centrifugalcasting of FGM,and the simulation of distribution of reinforced particles and thesolidification process during centrifugal casting is performed with the aid of computergraphics.SiC_p/A356 FGM is fabricated by centrifugal casting.The results of computersimulation of distribution of reinforced particles are in good agreement with experimentalobservations.展开更多
The effect of laser energy density on the crystallization of hydrogenated intrinsic amorphous silicon （a-Si：H） thin films was studied both theoretically and experimentally. The thin films were irritated by a freque...The effect of laser energy density on the crystallization of hydrogenated intrinsic amorphous silicon （a-Si：H） thin films was studied both theoretically and experimentally. The thin films were irritated by a frequency-doubled （λ= 532 nm） Nd：YAG pulsed nanosecond laser. An effective density functional theory model was built to reveal the variation of bandgap energy influenced by thermal stress after laser irradiation. Experimental results establish correlation between the thermal stress and the shift of transverse optical peak in Raman spectroscopy and suggest that the relatively greater shift of the transverse optical （TO） peak can produce higher stress. The highest crystalline fraction （84.5%） is obtained in the optimized laser energy density （1000 mJ/cm2） with a considerable stress release. The absorption edge energy measured by the UV- visible spectra is in fairly good agreement with the bandgap energy in the density functional theory （DFT） simulation.展开更多
In this paper,the forecasting equations of a 2nd-order space-time differential remainder are deduced from the Navier-Stokes primitive equations and Eulerian operator by Taylor-series expansion.Here we introduce a cubi...In this paper,the forecasting equations of a 2nd-order space-time differential remainder are deduced from the Navier-Stokes primitive equations and Eulerian operator by Taylor-series expansion.Here we introduce a cubic spline numerical model(Spline Model for short),which is with a quasi-Lagrangian time-split integration scheme of fitting cubic spline/bicubic surface to all physical variable fields in the atmospheric equations on spherical discrete latitude-longitude mesh.A new algorithm of"fitting cubic spline—time step integration—fitting cubic spline—……"is developed to determine their first-and2nd-order derivatives and their upstream points for time discrete integral to the governing equations in Spline Model.And the cubic spline function and its mathematical polarities are also discussed to understand the Spline Model’s mathematical foundation of numerical analysis.It is pointed out that the Spline Model has mathematical laws of"convergence"of the cubic spline functions contracting to the original functions as well as its 1st-order and 2nd-order derivatives.The"optimality"of the 2nd-order derivative of the cubic spline functions is optimal approximation to that of the original functions.In addition,a Hermite bicubic patch is equivalent to operate on a grid for a 2nd-order derivative variable field.Besides,the slopes and curvatures of a central difference are identified respectively,with a smoothing coefficient of 1/3,three-point smoothing of that of a cubic spline.Then the slopes and curvatures of a central difference are calculated from the smoothing coefficient 1/3 and three-point smoothing of that of a cubic spline,respectively.Furthermore,a global simulation case of adiabatic,non-frictional and"incompressible"model atmosphere is shown with the quasi-Lagrangian time integration by using a global Spline Model,whose initial condition comes from the NCEP reanalysis data,along with quasi-uniform latitude-longitude grids and the so-called"shallow atmosphere"Navier-Stokes primitive equations in the spherical coordinates.The Spline Model,which adopted the Navier-Stokes primitive equations and quasi-Lagrangian time-split integration scheme,provides an initial ideal case of global atmospheric circulation.In addition,considering the essentially non-linear atmospheric motions,the Spline Model could judge reasonably well simple points of any smoothed variable field according to its fitting spline curvatures that must conform to its physical interpretation.展开更多
The orientation distribution function of cylindrical particle suspensions was deduced and numerically simulated, and an application was taken in a wedge-shaped flow field. The relationship between the orientation dist...The orientation distribution function of cylindrical particle suspensions was deduced and numerically simulated, and an application was taken in a wedge-shaped flow field. The relationship between the orientation distribution function and particle orientation angles was obtained. The results show that comparing with the most probable angle distribution which comes to being in short time, the distribution of the steady state doesn't vary much. in range; the main difference is the anti-clockwise rotation in the right and upper field, that is, particles rotate more at the points where the velocity gradients are larger. The most probable orientations are close to the direction of local streamlines. In the direction of streamlines, with poleradius decreasing, the most probable angles increase, but the angles between their orientations and the local streamlines decrease.展开更多
Usually, there are several methods, e.g. experiment, interpolation experiment-based, analytic function, and Monte-Carlo simulation, to calculate the response functions in LaBr3（Ce） detectors. In logging applications...Usually, there are several methods, e.g. experiment, interpolation experiment-based, analytic function, and Monte-Carlo simulation, to calculate the response functions in LaBr3（Ce） detectors. In logging applications, the experiment-based methods cannot be adopted because of their limitations. Analytic function has the advantage of fast calculating speed, but it is very difficult to take into account many effects that occur in practical applications. On the contrary, Monte-Carlo simulation can deal with physical and geometric configurations very tactfully. It has a distinct advantage for calculating the functions with complex configurations in borehole. A new application of LaBr3（Ce） detector is in natural gamma-rays borehole spectrometer for uranium well logging. Calculation of response functions must consider a series of physical and geometric factors under complex logging conditions, including earth formations and its relevant parameters, different energies, material and thickness of the casings, the fluid between the two tubes, and relative position of the LaBr3（Ce） crystal to steel ingot at the front of logging tube. The present work establishes Monte-Carlo simulation models for the above-mentioned situations, and then performs calculations for main gamma-rays from natural radio-elements series. The response functions can offer experimental directions for the design of borehole detection system, and provide technique basis and basic data for spectral analysis of natural gamma-rays, and for sonrceless calibration in uranium quantitative interpretation.展开更多
We discuss three-dimensional uniform distribution and its property in a sphere;give a method of assessing the tactical and technical indices of cartridge ejection uniformity in some type of weapon systems. Meanwhile w...We discuss three-dimensional uniform distribution and its property in a sphere;give a method of assessing the tactical and technical indices of cartridge ejection uniformity in some type of weapon systems. Meanwhile we obtain the test of generating function and the estimation of equivalent radius. The uniformity of distribution is tested and verified with ω2 test method on the basis of stochastic simulation example.展开更多
The perovskites with general formula ABX3 have been widely used as for materials with their unique properties (ferroelectric, piezoelectric, dielectric, catalytic and so on). Hybrid organolead halide perovskites are a...The perovskites with general formula ABX3 have been widely used as for materials with their unique properties (ferroelectric, piezoelectric, dielectric, catalytic and so on). Hybrid organolead halide perovskites are a class of semiconductors with ABX3 (X = Cl, Br, and I) structures consisting of lead cations in 6-fold coordination (B site), surrounded by an octahedron of halide anions (X site, face centered) together with the organic components in 12-fold cub octahedral coordination. These hybrid perovskites have a direct band gap, a large absorption coefficient as well as high charge carrier mobility that represent a very attractive characteristic of cost-effective solar cells. Basically, these crystals are inorganic solids of CaTiO3 type held together by bonds that are either ionic or partially ionic and partially covalent. In spite of the partially covalent character of the Ti-O bond, the system is modeled by a two-body central force interatomic potential (the form of the Vashishta and Rahman interatomic potential), which has been used successfully for many materials with a perovskite structure. In the present work using molecular dynamics (MD) simulation method we investigate the dynamical and structural behavior of CaTiO3 perovskite at normal pressure and temperature conditions. The MD calculations were performed on a system of 16,000 particles (3200Ca + 3200Ti + 96,00O), initially in an orthorhombic-Pbnm structure. The orthorhombic MD box had edges Lx = 53.4 Å, Ly = 53.4 Å and Lz = 61.12 Å, which provided a density matching the experimental value of ρ = 4 g/cm3. Starting with this structure and using proposed interatomic potentials the MD system stabilizes at room temperature in its initial configuration. The aim of the present study to explore the effect of potential function representations on structural equilibrium properties for the perovskite models including hybrid halide ones outlined above. Concerning the perovskite equilibrium state we elucidate the role of potential function modification on the atomic pair correlation and structural re-organization. The details of the interatomic potential representation have to be crucially important for obtaining of correct analysis data in crystallic, liquid and amorphous phases including perovskite systems.展开更多
With the applications of Nd-Fe-B material extending in recent years, the materials of neodymium metal and other rare earth metal alloy confront the increased demand and the high quality request at the same time.These ...With the applications of Nd-Fe-B material extending in recent years, the materials of neodymium metal and other rare earth metal alloy confront the increased demand and the high quality request at the same time.These factors stimulated greatly to perfect the producing craft of RE metals and improve the equipments.The rare earth electrolysis cell is developing towards large-scale way.Notwithstanding the present electrolysis cell of Nd metal, include 6 kA and 10 kA cell, exists some insurmountable problems during operation and these problems lead to lower electric efficiency and higher operating costs.So it is significant to study the physical fields of rare earth electrolysis cell.In this paper,a numerical flow mode is established using vortex- flowing function method and the fluid flow field of 3000A Nd electrolysis cell is computed using MATLAB.The results of the study will be important reference in theory for improving and enlarging rare earth fluoride system cell.展开更多
In order to obtain an indirect estimation method of the pore size distribution function(PSDF)for a deformable soil,both the soil-water characteristic curve in the form of gravimetric water content(w-SWCC)and the shrin...In order to obtain an indirect estimation method of the pore size distribution function(PSDF)for a deformable soil,both the soil-water characteristic curve in the form of gravimetric water content(w-SWCC)and the shrinkage curve(SC)are used as the input parameters.The w-SWCC defines the relationship between the gravimetric water content and soil suction.The SC illustrates the variation of the void ratio with respect to different water contents.10 points in the w-SWCC were selected as initial conditions.By adopting different void ratios,a group of soil-water characteristic curve in the form of the degree of saturation(S-SWCC)can be obtained.Based on Kelvin's capillary law,the S-SWCCs can be converted into a group of PSDFs.In the group of PSDFs,each PSDF represents the geometric pore space in soil corresponding to a given void ratio.From the proposed methodology,it is observed that a bimodal PSDF can be gradually changed into a unimodal PSDF when the soil is compressed.The Chataignier clay is selected as the verification and it shows that the simulation results agree well with the measured results from the mercury intrusion porosimetry(MIP)test.In addition,the discrepancies between both direct measurement data using the MIP test and the indirect estimated results from the proposed method are also discussed.展开更多
The realization of protein functional movement is usually accompanied by specific conformational changes,and there exist some key residues that mediate and control the functional motions of proteins in the allosteric ...The realization of protein functional movement is usually accompanied by specific conformational changes,and there exist some key residues that mediate and control the functional motions of proteins in the allosteric process.In the present work,the perturbation-response scanning method developed by our group was combined with the molecular dynamics(MD)simulation to identify the key residues controlling the functional movement of proteins.In our method,a physical quantity that is directly related to protein specific function was introduced,and then based on the MD simulation trajectories,the perturbation-response scanning method was used to identify the key residues for functional motions,in which the residues that highly correlated with the fluctuation of the function-related quantity were identified as the key residues controlling the specific functional motions of the protein.Two protein systems,i.e.,the heat shock protein 70 and glutamine binding protein,were selected as case studies to validate the effectiveness of our method.Our calculated results are in good agreement with the experimental results.The location of the key residues in the two proteins are similar,indicating the similar mechanisms behind the performance of their biological functions.展开更多
基金supported by Shanghai 2021“Science and Technology Innovation Action Plan”:Social Development Science and Technology Research Project(Grant No.21DZ1202703).
文摘The numerical simulation of the fluid flow and the flexible rod(s)interaction is more complicated and has lower efficiency due to the high computational cost.In this paper,a semi-resolved model coupling the computational fluid dynamics and the flexible rod dynamics is proposed using a two-way domain expansion method.The gov-erning equations of the flexible rod dynamics are discretized and solved by the finite element method,and the fluid flow is simulated by the finite volume method.The interaction between fluids and solid rods is modeled by introducing body force terms into the momentum equations.Referred to the traditional semi-resolved numerical model,an anisotropic Gaussian kernel function method is proposed to specify the interactive forces between flu-ids and solid bodies for non-circle rod cross-sections.A benchmark of the flow passing around a single flexible plate with a rectangular cross-section is used to validate the algorithm.Focused on the engineering applications,a test case of a finite patch of cylinders is implemented to validate the accuracy and efficiency of the coupled model.
基金supported by the Science and Technology Research Program of Chongqing Municipal Education Commission(KJQN202401501,KJZD-M202401501).
文摘The construction and operation of sulfur-containing gas storage are often more difficult than a non-sulfur storage facility due to the need to prevent environmental contamination from H_(2)S leaks,as well as the corrosive effects of H_(2)S on production facilities.Rapid elutriation of H_(2)S from the reservoir during the construction of the gas storage is an effective way to avoid these problems.However,the existing H_(2)S elutriation method has low efficiency and high economic cost,which limits the development of reconstructed gas storage of sulfur-containing gas reservoirs.To improve the efficiency of H_(2)S elutriation in sulfur-containing gas reservoirs and enhance the economic benefits,a numerical simulation model of multiphase flow components was established to study the migration law of H_(2)S in the multi-cycle operation of gas storage.Based on the H_(2)S migrate law,the displacement H_(2)S elutriation method was developed,and the elutriation mechanism and elutriation efficiency of the two methods were compared and analyzed.In addition,the main controlling factors affecting the H_(2)S elutriation efficiency were investigated,and the H_(2)S elutriation scheme of H gas storage was optimized.The results indicate that H_(2)S migrates between near-well and far-well regions under pressure differentials.The traditional H_(2)S elutriation method relies on concentration gradient diffusion,whereas the displacement elutriation approach leverages pressure differentials with higher H_(2)S elutriation efficiency.For the displacement elutriation method,higher reservoir permeability enhances the peak-shaving capacity of the gas storage but has a minor impact on H_(2)S elutriation when the formation permeability is between 30 and 100 mD.The elutriation efficiency is significantly higher when wells are drilled in the high structural parts of the reservoir compared to the low structural parts.Longer displacement elutriation time within a cycle improves H_(2)S elutriation efficiency but reduces the working gas volume of the storage.Therefore,the optimal displacement time for H gas storage is 60 days.An optimized H_(2)S elutriation scheme enabled the working gas to meet the national first-class natural gas standard within 10 cycles.This study elucidates H_(2)S migration patterns,H_(2)S elutriation mechanisms,and key influence factors on H_(2)S elutriation efficiency,offering valuable technical insights for sour gas storage operations.
基金financially supported by the National Natural Science Foundation of China(No.20904035)
文摘A kind of amphiphilic functional monomer was selected to modify polyacrylamide （PAM） or partially hydrolyzed polyacrylamide （HPAM）. The relative properties of the modified polyacrylamide （HM-PAM） and modified partially hydrolyzed polyacrylamide （HM-HPAM） such as radius of gyration （Rg）, hydrodynamic radius （RH）, and radial distribution functions （RDFs） have been studied to find the intrinsic relation between the microstructure of the polymer chain and the intrinsic viscosities with changing the amotmt of modified monomers from 1% to 4%. The simulation results show that, compared to HPAM, HM-HPAM has a better performance in increasing viscosity when the percentage of modified monomers is 2% and has a stronger salt tolerance when the modified monomers is 4%. Furthermore, a complex hydrogen bonding network was revealed with the analysis of radial distribution functions （RDFs） and the pair correlation function was used to investigate the diffusivity of Na^＋ and carbon atoms in the COO^- group.
基金supported by the Priority Program SPP 1992 of the German Science Foundation(DFG)The Diversity of Exoplanets under project number 362460292.
文摘We calculate the electrical and thermal conductivity of hydrogen for a wide range of densities and temperatures by using molecular dynamics simulations informed by density functional theory.On the basis of the corresponding extended ab initio data set,we construct interpolation formulas covering the range from low-density,high-temperature to high-density,low-temperature plasmas.Our conductivity model repro-duces the well-known limits of the Spitzer and Ziman theory.We compare with available experimental data andfind very good agreement.The new conductivity model can be applied,for example,in dynamo simulations for magneticfield generation in gas giant planets,brown dwarfs,and stellar envelopes.
基金supported by the National Natural Science Foundation of China(Grant Nos.42175099,42027804,42075073)the Innovative Project of Postgraduates in Jiangsu Province in 2023(Grant No.KYCX23_1319)+3 种基金supported by the National Natural Science Foundation of China(Grant No.42205080)the Natural Science Foundation of Sichuan(Grant No.2023YFS0442)the Research Fund of Civil Aviation Flight University of China(Grant No.J2022-037)supported by the National Key Scientific and Technological Infrastructure project“Earth System Science Numerical Simulator Facility”(Earth Lab)。
文摘The process of entrainment-mixing between cumulus clouds and the ambient air is important for the development of cumulus clouds.Accurately obtaining the entrainment rate(λ)is particularly important for its parameterization within the overall cumulus parameterization scheme.In this study,an improved bulk-plume method is proposed by solving the equations of two conserved variables simultaneously to calculateλof cumulus clouds in a large-eddy simulation.The results demonstrate that the improved bulk-plume method is more reliable than the traditional bulk-plume method,becauseλ,as calculated from the improved method,falls within the range ofλvalues obtained from the traditional method using different conserved variables.The probability density functions ofλfor all data,different times,and different heights can be well-fitted by a log-normal distribution,which supports the assumed stochastic entrainment process in previous studies.Further analysis demonstrate that the relationship betweenλand the vertical velocity is better than other thermodynamic/dynamical properties;thus,the vertical velocity is recommended as the primary influencing factor for the parameterization ofλin the future.The results of this study enhance the theoretical understanding ofλand its influencing factors and shed new light on the development ofλparameterization.
基金Supported by the National Natural Science Foundation of China(60801050)the Basic Research Foundation of Beijing Institute of Technology(1010050320804)
文摘The galvanic coupling intra-body communication （IBC） was mathematically simulated based on the proposed transfer function. Firstly, a galvanic coupling IBC circuit model was developed and the corresponding parameters were discussed. Secondly, the transfer function of the galvanic coupling IBC was derived and proposed. Finally, the signal attenuation characteristics of the galvanic coupling IBC were measured along different signal transmission paths of actual human bodies, while the corresponding mathematical simulations based on the proposed transfer function were carried out. Our investigation showed that the mathematical simulation results coincided with the measured results over the frequency range of 100kHz to 5MHz, which indicated that the proposed transfer function could be useful for theoretical analysis and application of the galvanic coupling IBC.
基金supported by the National Key Technologies R&D Program (Grant No. 2018YFB1106000)Innovation Funds of China Academy of Launch Vehicle Technology (CALT) for Universities (Grant No.CALT201709)Tsinghua Grants for Autonomous Research。
文摘Wire arc additive manufacture(WAAM) is a new technique to fabricate large-scale complex aluminum alloy components.However, the performance of the parts is critically influenced by residual stresses and deformation. A sequentially thermal-mechanical coupled model of residual stress and deformation for aluminum alloy WAAM parts was established based on commercial FE software ABAQUS. The temperature field was calculated by the moving heat source(MHS) method. The temperature function was obtained according to the distribution of the peak temperature. Furthermore, the MHS method and segmented temperature function(STF) method were used to calculate the residual stress and deformation. The results show that the STF method satisfies both the efficiency and accuracy requirements. 1-segment, 3-segment, and 5-segment STF methods can shorten the time for mechanical analysis by 91%, 79%, 63%, respectively.The error of the residual stress and deformation are all less than 20%. STF method provides an effective way to predict the residual stress and deformation of large-scale WAAM parts.
文摘Piles in a group experience additional displacements in soil due to pile-to-pile interactions apart from those resulting from the external loading.The effect of these interactions determined assuming soil as an elastic and/or viscoelastic material on pile head impedance functions of the pile group is studied by relating the group stiffness to the static stiffness of a single pile.However,the prevailing elastic solutions may misestimate the resulting pile group response due to the lack of consideration for either soil(material)and/or soil-pile interface nonlinearities.It is well established that soil behaves nonlinearly under moderate-to-high loading amplitudes,and besides,the soil-pile interface nonlinearity can exist even at small loading amplitudes.This study addresses the effects of these nonlinearities on the vertical impedance functions of a 3×3-pile group using numerical methods by direct analyses and superposition using pile-to-pile interaction factors.The numerical results are validated using scaled model tests under 1 g conditions.The results highlight the overestimation of pile-to-pile interactions in the pile group when assuming elastic soil conditions.The cases either by direct analyses or superposition approach involving soil and soil-pile interface nonlinearities agree well with the experimental pile group responses under close-to-elastic and nonlinear conditions.
基金Project supported by the National Natural Science Foundation of China(Grant No.11175250)
文摘Ensemble simulations, which use multiple short independent trajectories from dispersive initial conformations, rather than a single long trajectory as used in traditional simulations, are expected to sample complex systems such as biomolecules much more efficiently. The re-weighted ensemble dynamics（RED） is designed to combine these short trajectories to reconstruct the global equilibrium distribution. In the RED, a number of conformational functions, named as basis functions,are applied to relate these trajectories to each other, then a detailed-balance-based linear equation is built, whose solution provides the weights of these trajectories in equilibrium distribution. Thus, the sufficient and efficient selection of basis functions is critical to the practical application of RED. Here, we review and present a few possible ways to generally construct basis functions for applying the RED in complex molecular systems. Especially, for systems with less priori knowledge, we could generally use the root mean squared deviation（RMSD） among conformations to split the whole conformational space into a set of cells, then use the RMSD-based-cell functions as basis functions. We demonstrate the application of the RED in typical systems, including a two-dimensional toy model, the lattice Potts model, and a short peptide system. The results indicate that the RED with the constructions of basis functions not only more efficiently sample the complex systems, but also provide a general way to understand the metastable structure of conformational space.
文摘A mathematic model is developed with viscosity of molten matrix,centrifugalforce,casting temperature,mold temperature and other parameters taken intoconsideration for preditction of the distribution of reinforced particles during centrifugalcasting of FGM,and the simulation of distribution of reinforced particles and thesolidification process during centrifugal casting is performed with the aid of computergraphics.SiC_p/A356 FGM is fabricated by centrifugal casting.The results of computersimulation of distribution of reinforced particles are in good agreement with experimentalobservations.
基金Project supported by the Shanghai Leading Academic Disciplines,China(Grant No.S30107)
文摘The effect of laser energy density on the crystallization of hydrogenated intrinsic amorphous silicon （a-Si：H） thin films was studied both theoretically and experimentally. The thin films were irritated by a frequency-doubled （λ= 532 nm） Nd：YAG pulsed nanosecond laser. An effective density functional theory model was built to reveal the variation of bandgap energy influenced by thermal stress after laser irradiation. Experimental results establish correlation between the thermal stress and the shift of transverse optical peak in Raman spectroscopy and suggest that the relatively greater shift of the transverse optical （TO） peak can produce higher stress. The highest crystalline fraction （84.5%） is obtained in the optimized laser energy density （1000 mJ/cm2） with a considerable stress release. The absorption edge energy measured by the UV- visible spectra is in fairly good agreement with the bandgap energy in the density functional theory （DFT） simulation.
文摘In this paper,the forecasting equations of a 2nd-order space-time differential remainder are deduced from the Navier-Stokes primitive equations and Eulerian operator by Taylor-series expansion.Here we introduce a cubic spline numerical model(Spline Model for short),which is with a quasi-Lagrangian time-split integration scheme of fitting cubic spline/bicubic surface to all physical variable fields in the atmospheric equations on spherical discrete latitude-longitude mesh.A new algorithm of"fitting cubic spline—time step integration—fitting cubic spline—……"is developed to determine their first-and2nd-order derivatives and their upstream points for time discrete integral to the governing equations in Spline Model.And the cubic spline function and its mathematical polarities are also discussed to understand the Spline Model’s mathematical foundation of numerical analysis.It is pointed out that the Spline Model has mathematical laws of"convergence"of the cubic spline functions contracting to the original functions as well as its 1st-order and 2nd-order derivatives.The"optimality"of the 2nd-order derivative of the cubic spline functions is optimal approximation to that of the original functions.In addition,a Hermite bicubic patch is equivalent to operate on a grid for a 2nd-order derivative variable field.Besides,the slopes and curvatures of a central difference are identified respectively,with a smoothing coefficient of 1/3,three-point smoothing of that of a cubic spline.Then the slopes and curvatures of a central difference are calculated from the smoothing coefficient 1/3 and three-point smoothing of that of a cubic spline,respectively.Furthermore,a global simulation case of adiabatic,non-frictional and"incompressible"model atmosphere is shown with the quasi-Lagrangian time integration by using a global Spline Model,whose initial condition comes from the NCEP reanalysis data,along with quasi-uniform latitude-longitude grids and the so-called"shallow atmosphere"Navier-Stokes primitive equations in the spherical coordinates.The Spline Model,which adopted the Navier-Stokes primitive equations and quasi-Lagrangian time-split integration scheme,provides an initial ideal case of global atmospheric circulation.In addition,considering the essentially non-linear atmospheric motions,the Spline Model could judge reasonably well simple points of any smoothed variable field according to its fitting spline curvatures that must conform to its physical interpretation.
文摘The orientation distribution function of cylindrical particle suspensions was deduced and numerically simulated, and an application was taken in a wedge-shaped flow field. The relationship between the orientation distribution function and particle orientation angles was obtained. The results show that comparing with the most probable angle distribution which comes to being in short time, the distribution of the steady state doesn't vary much. in range; the main difference is the anti-clockwise rotation in the right and upper field, that is, particles rotate more at the points where the velocity gradients are larger. The most probable orientations are close to the direction of local streamlines. In the direction of streamlines, with poleradius decreasing, the most probable angles increase, but the angles between their orientations and the local streamlines decrease.
基金supported by Key Laboratory of Radioactive Geology and Exploration Technology Fundamental Science for National Defense(No. 2011RGET04)East China Institute of Technology, and National Natural Science Foundation of China (No. 41074078)
文摘Usually, there are several methods, e.g. experiment, interpolation experiment-based, analytic function, and Monte-Carlo simulation, to calculate the response functions in LaBr3（Ce） detectors. In logging applications, the experiment-based methods cannot be adopted because of their limitations. Analytic function has the advantage of fast calculating speed, but it is very difficult to take into account many effects that occur in practical applications. On the contrary, Monte-Carlo simulation can deal with physical and geometric configurations very tactfully. It has a distinct advantage for calculating the functions with complex configurations in borehole. A new application of LaBr3（Ce） detector is in natural gamma-rays borehole spectrometer for uranium well logging. Calculation of response functions must consider a series of physical and geometric factors under complex logging conditions, including earth formations and its relevant parameters, different energies, material and thickness of the casings, the fluid between the two tubes, and relative position of the LaBr3（Ce） crystal to steel ingot at the front of logging tube. The present work establishes Monte-Carlo simulation models for the above-mentioned situations, and then performs calculations for main gamma-rays from natural radio-elements series. The response functions can offer experimental directions for the design of borehole detection system, and provide technique basis and basic data for spectral analysis of natural gamma-rays, and for sonrceless calibration in uranium quantitative interpretation.
文摘We discuss three-dimensional uniform distribution and its property in a sphere;give a method of assessing the tactical and technical indices of cartridge ejection uniformity in some type of weapon systems. Meanwhile we obtain the test of generating function and the estimation of equivalent radius. The uniformity of distribution is tested and verified with ω2 test method on the basis of stochastic simulation example.
文摘The perovskites with general formula ABX3 have been widely used as for materials with their unique properties (ferroelectric, piezoelectric, dielectric, catalytic and so on). Hybrid organolead halide perovskites are a class of semiconductors with ABX3 (X = Cl, Br, and I) structures consisting of lead cations in 6-fold coordination (B site), surrounded by an octahedron of halide anions (X site, face centered) together with the organic components in 12-fold cub octahedral coordination. These hybrid perovskites have a direct band gap, a large absorption coefficient as well as high charge carrier mobility that represent a very attractive characteristic of cost-effective solar cells. Basically, these crystals are inorganic solids of CaTiO3 type held together by bonds that are either ionic or partially ionic and partially covalent. In spite of the partially covalent character of the Ti-O bond, the system is modeled by a two-body central force interatomic potential (the form of the Vashishta and Rahman interatomic potential), which has been used successfully for many materials with a perovskite structure. In the present work using molecular dynamics (MD) simulation method we investigate the dynamical and structural behavior of CaTiO3 perovskite at normal pressure and temperature conditions. The MD calculations were performed on a system of 16,000 particles (3200Ca + 3200Ti + 96,00O), initially in an orthorhombic-Pbnm structure. The orthorhombic MD box had edges Lx = 53.4 Å, Ly = 53.4 Å and Lz = 61.12 Å, which provided a density matching the experimental value of ρ = 4 g/cm3. Starting with this structure and using proposed interatomic potentials the MD system stabilizes at room temperature in its initial configuration. The aim of the present study to explore the effect of potential function representations on structural equilibrium properties for the perovskite models including hybrid halide ones outlined above. Concerning the perovskite equilibrium state we elucidate the role of potential function modification on the atomic pair correlation and structural re-organization. The details of the interatomic potential representation have to be crucially important for obtaining of correct analysis data in crystallic, liquid and amorphous phases including perovskite systems.
文摘With the applications of Nd-Fe-B material extending in recent years, the materials of neodymium metal and other rare earth metal alloy confront the increased demand and the high quality request at the same time.These factors stimulated greatly to perfect the producing craft of RE metals and improve the equipments.The rare earth electrolysis cell is developing towards large-scale way.Notwithstanding the present electrolysis cell of Nd metal, include 6 kA and 10 kA cell, exists some insurmountable problems during operation and these problems lead to lower electric efficiency and higher operating costs.So it is significant to study the physical fields of rare earth electrolysis cell.In this paper,a numerical flow mode is established using vortex- flowing function method and the fluid flow field of 3000A Nd electrolysis cell is computed using MATLAB.The results of the study will be important reference in theory for improving and enlarging rare earth fluoride system cell.
文摘In order to obtain an indirect estimation method of the pore size distribution function(PSDF)for a deformable soil,both the soil-water characteristic curve in the form of gravimetric water content(w-SWCC)and the shrinkage curve(SC)are used as the input parameters.The w-SWCC defines the relationship between the gravimetric water content and soil suction.The SC illustrates the variation of the void ratio with respect to different water contents.10 points in the w-SWCC were selected as initial conditions.By adopting different void ratios,a group of soil-water characteristic curve in the form of the degree of saturation(S-SWCC)can be obtained.Based on Kelvin's capillary law,the S-SWCCs can be converted into a group of PSDFs.In the group of PSDFs,each PSDF represents the geometric pore space in soil corresponding to a given void ratio.From the proposed methodology,it is observed that a bimodal PSDF can be gradually changed into a unimodal PSDF when the soil is compressed.The Chataignier clay is selected as the verification and it shows that the simulation results agree well with the measured results from the mercury intrusion porosimetry(MIP)test.In addition,the discrepancies between both direct measurement data using the MIP test and the indirect estimated results from the proposed method are also discussed.
文摘The realization of protein functional movement is usually accompanied by specific conformational changes,and there exist some key residues that mediate and control the functional motions of proteins in the allosteric process.In the present work,the perturbation-response scanning method developed by our group was combined with the molecular dynamics(MD)simulation to identify the key residues controlling the functional movement of proteins.In our method,a physical quantity that is directly related to protein specific function was introduced,and then based on the MD simulation trajectories,the perturbation-response scanning method was used to identify the key residues for functional motions,in which the residues that highly correlated with the fluctuation of the function-related quantity were identified as the key residues controlling the specific functional motions of the protein.Two protein systems,i.e.,the heat shock protein 70 and glutamine binding protein,were selected as case studies to validate the effectiveness of our method.Our calculated results are in good agreement with the experimental results.The location of the key residues in the two proteins are similar,indicating the similar mechanisms behind the performance of their biological functions.
