Random Green's Function Method for Large-Scale Electronic Structure Calculation

We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.

Numerical simulation of microwave-induced cracking and melting of granite based on mineral microscopic models

This study introduces a coupled electromagnetic–thermal–mechanical model to reveal the mechanisms of microcracking and mineral melting of polymineralic rocks under microwave radiation.Experimental tests validate the rationality of the proposed model.Embedding microscopic mineral sections into the granite model for simulation shows that uneven temperature gradients create distinct molten,porous,and nonmolten zones on the fracture surface.Moreover,the varying thermal expansion coefficients and Young's moduli among the minerals induce significant thermal stress at the mineral boundaries.Quartz and biotite with higher thermal expansion coefficients are subjected to compression,whereas plagioclase with smaller coefficients experiences tensile stress.In the molten zone,quartz undergoes transgranular cracking due to theα–βphase transition.The local high temperatures also induce melting phase transitions in biotite and feldspar.This numerical study provides new insights into the distribution of thermal stress and mineral phase changes in rocks under microwave irradiation.

Emerging perovskite materials for supercapacitors:Structure,synthesis,modification,advanced characterization,theoretical calculation and electrochemical performance

As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is summarized.Specifically,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical calculations.The applications of these materials as electrodes are then featured for various SCs.Finally,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.

Numerical simulations for radon migration and exhalation behavior during measuring radon exhalation rate with closed-loop method

Accurate measurements of the radon exhalation rate help identify and evaluate radon risk regions in the environment.Among these measurement methods,the closed-loop method is frequently used.However,traditional experiments are insufficient or cannot analyze the radon migration and exhalation patterns at the gas–solid interface in the accumulation chamber.The CFD-based technique was applied to predict the radon concentration distribution in a limited space,allowing radon accumulation and exhalation inside the chamber intuitively and visually.In this study,three radon exhalation rates were defined,and two structural ventilation tubes were designed for the chamber.The consistency of the simulated results with the variation in the radon exhalation rate in a previous experiment or analytical solution was verified.The effects of the vent tube structure and flow rate on the radon uniformity in the chamber;permeability,insertion depth,and flow rate on the radon exhalation rate and the effective diffusion coefficient on back-diffusion were investigated.Based on the results,increasing the inser-tion depth from 1 to 5 cm decreased the effective decay constant by 19.55%,whereas the curve-fitted radon exhalation rate decreased(lower than the initial value)as the deviation from the initial value increased by approximately 7%.Increasing the effective diffusion coefficient from 2.77×10^(-7) to 7.77×10^(-6) m^(2) s^(-1) made the deviation expand from 2.14 to 15.96%.The conclusion is that an increased insertion depth helps reduce leakage in the chamber,subject to notable back-diffusion,and that the closed-loop method is reasonably used for porous media with a low effective diffusion coefficient in view of the back-diffusion effect.The CFD-based simulation is expected to provide guidance for the optimization of the radon exhalation rate measurement method and,thus,the accurate measurement of the radon exhalation rate.

Numerical study on the cavity dynamics for vertical water entries of twin spheres

In this study, a three dimensional(3D) numerical model of six-degrees-of-freedom(6DOF) is applied to simulate the water entries of twin spheres side-by-side at different lateral distances and time intervals.The turbulence structure is described using the shear-stress transport k-ω(SST k-ω) model, and the volume of fluid(VOF) method is used to track the complex air-liquid interface. The motion of spheres during water entry is simulated using an independent overset grid. The numerical model is verified by comparing the cavity evolution results from simulations and experiments. Numerical results reveal that the time interval between the twin water entries evidently affects cavity expansion and contraction behaviors in the radial direction. However, this influence is significantly weakened by increasing the lateral distance between the two spheres. In synchronous water entries, pressure is reduced on the midline of two cavities during surface closure, which is directly related to the cavity volume. The evolution of vortexes inside the two cavities is analyzed using a velocity vector field, which is affected by the lateral distance and time interval of water entries.

Numerical simulation on the multiphase flow and reoxidation of the molten steel in a two-strand tundish during ladle change

A 3D mathematical model was proposed to investigate the molten steel–slag–air multiphase flow in a two-strand slab continuous casting(CC)tundish during ladle change.The study focused on the exposure of the molten steel and the subsequent reoxidation occurrence.The exposure of the molten steel was calculated using the coupled realizable k–εmodel and volume of fluid(VOF)model.The diffusion of dissolved oxygen was determined by solving the user-defined scalar(UDS)equation.Moreover,the user-defined function(UDF)was used to describe the source term in the UDS equation and determine the oxidation rate and oxidation position.The effect of the refilling speed on the molten steel exposure and dissolved oxygen content was also discussed.Increasing the refilling speed during ladle change reduced the refilling time and the exposure duration of the molten steel.However,the elevated refilling speed enlarged the slag eyes and increased the average dissolved oxygen content within the tundish,thereby exacerbating the reoxidation phenomenon.In addition,the time required for the molten steel with a high dissolved oxygen content to exit the tundish varied with the refilling speed.When the inlet speed was 3.0 m·s^(-1)during ladle change,the molten steel with a high dissolved oxygen content exited the outlet in a short period,reaching a maximum dissolved oxygen content of 0.000525wt%.Conversely,when the inlet speed was 1.8 m·s^(-1),the maximum dissolved oxygen content was 0.000382wt%.The refilling speed during the ladle change process must be appropriately decreased to minimize reoxidation effects and enhance the steel product quality.

Numerical analysis of geosynthetic-reinforced embankment performance under moving loads

The performance of geosynthetic-reinforced embankments under traffic moving loads is always a hotspot in the geotechnical engineering field.A three-dimensional(3D)model of a geosynthetic-reinforced embankment without drainage consolidation was established using the finite element software ABAQUS.In this model,the traffic loads were simulated by two moving loads of rectangular pattern,and their amplitude,range,and moving speed were realized by a Fortran subroutine.The embankment fill was simulated by an equivalent linear viscoelastic model,which can reflect its viscoelasticity.The geogrid was simulated by the truss element,and the geocell was simulated by the membrane element.Infinite elements were utilized to weaken the boundary effect caused by the model geometry at the boundaries.Validation of the established numerical model was conducted by comparing the predicted deformations in the cross-section of the geosynthetic-reinforced embankment with those from the existing literature.On this basis,the dynamic stress and strain distribution in the pavement structure layer of the geosynthetic-reinforced embankment under a moving load was also analyzed.Finally,a parametric study was conducted to examine the influences of the different types of reinforcement,overload,and the moving load velocity on the geosynthetic-reinforced embankment.

Numerical Study on the Effect of Vortex Generators on the Aerodynamic Drag of a High-Speed Train

A relatively high aerodynamic drag is an important factor that hinders the further acceleration of high-speed trains.Using the shear stress transport(SST)k-ωturbulence model,the effect of various vortex generator types on the aerodynamic characteristics of an ICE2(Inter-city Electricity)train has been investigated.The results indi-cate that the vortex generators with wider triangle,trapezoid,and micro-ramp arranged on the surface of the tail car can significantly change the distribution of surface pressure and affect the vorticity intensity in the wake.This alteration effectively reduces the resistance of the tail car.Meanwhile,the micro-ramp vortex generator with its convergent structure at the rear exhibits enhancedflow-guiding capabilities,resulting in a 15.4%reduction in the drag of the tail car.

Multi-physical fields distribution in billet during helical electromagnetic stirring:A numerical simulation research

Electromagnetic stirring is one of the widely applied techniques to modify the quality of casting billets.Different from conventional rotate stirring,the helical stirring is more professional in assisting multi-dimensional flow of molten metal and eliminating solidification defects.In this study,the single-winding helical stirring(SWHS)was introduced,offering advantages such as smaller volume and lower electromagnetic shielding compared to traditional helical stirring methods.Following a comprehensive numerical simulation,the stirring parameters of SWHS were adjusted to yoke inclination angle of 43°and frequency of 12 Hz.The higher electromagnetic force and flow velocity in drawing direction,as well as the lower temperature gradient induced by the SWHS,are positive factors for homogeneous solidification of billet.The experimental results on Al-8%Si alloy and 0.4%C-1.1%Mn steel demonstrate that compared to rotate stirring,the SWHS process can induce better billet quality and is more effective in accelerating the equiaxed expansion and reducing element segregation.The SWHS process can enhance the equiaxed ratio of the billet by 58.3%and reduce segregation degree of carbon element by 10.97%.Consequently,SWHS holds great promise as a potential approach for improving the quality of continuous casting billets.

Recent progresses in the development of tubular segmented-in-series solid oxide fuel cells:Experimental and numerical study

Solid oxide fuel cells(SOFCs)have attracted a great deal of interest because they have the highest efficiency without using any noble metal as catalysts among all the fuel cell technologies.However,traditional SOFCs suffer from having a higher volume,current leakage,complex connections,and difficulty in gas sealing.To solve these problems,Rolls-Royce has fabricated a simple design by stacking cells in series on an insulating porous support,resulting in the tubular segmented-in-series solid oxide fuel cells(SIS-SOFCs),which achieved higher output voltage.This work systematically reviews recent advances in the structures,preparation methods,perform-ances,and stability of tubular SIS-SOFCs in experimental and numerical studies.Finally,the challenges and future development of tubular SIS-SOFCs are also discussed.The findings of this work can help guide the direction and inspire innovation of future development in this field.

The viscous strip approach to simplify the calculation of the surface acoustic wave generated streaming

In recent decades,the importance of surface acoustic waves,as a biocompatible tool to integrate with microfluidics,has been proven in various medical and biological applications.The numerical modeling of acoustic streaming caused by surface acoustic waves in microchannels requires the effect of viscosity to be considered in the equations which complicates the solution.In this paper,it is shown that the major contribution of viscosity and the horizontal component of actuation is concentrated in a narrow region alongside the actuation boundary.Since the inviscid equations are considerably easier to solve,a division into the viscous and inviscid domains would alleviate the computational load significantly.The particles'traces calculated by this approximation are excellently alongside their counterparts from the completely viscous model.It is also shown that the optimum thickness for the viscous strip is about 9-fold the acoustic boundary layer thickness for various flow patterns and amplitudes of actuation.

Understanding the spatial interaction of ultrasounds based on three-dimensional dual-frequency ultrasonic field numerical simulation

A transient 3D model was established to investigate the effect of spatial interaction of ultrasounds on the dual-frequency ultrasonic field in magnesium alloy melt.The effects of insertion depth and tip shape of the ultrasonic rods,input pressures and their ratio on the acoustic field distribution were discussed in detail.Additionally,the spacing,angle,and insertion depth of two ultrasonic rods significantly affect the interaction between distinct ultrasounds.As a result,various acoustic pressure distributions and cavitation regions are obtained.The spherical rods mitigate the longitudinal and transversal attenuation of acoustic pressure and expand the cavitation volume by 53.7%and 31.7%,respectively,compared to the plate and conical rods.Increasing the input pressure will enlarge the cavitation region but has no effect on the acoustic pressure distribution pattern.The acoustic pressure ratio significantly affects the pressure distribution and the cavitation region,and the best cavitation effect is obtained at the ratio of 2:1(P15:P20).

Utility and Application of a Versatile Analytical Method for MMF Calculation in AC Machines

A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.

Progressive fragmentation of granular assemblies within rockslides: Insights from discrete-continuous numerical modeling

Rock fragmentation plays a critical role in rock avalanches,yet conventional approaches such as classical granular flow models or the bonded particle model have limitations in accurately characterizing the progressive disintegration and kinematics of multi-deformable rock blocks during rockslides.The present study proposes a discrete-continuous numerical model,based on a cohesive zone model,to explicitly incorporate the progressive fragmentation and intricate interparticle interactions inherent in rockslides.Breakable rock granular assemblies are released along an inclined plane and flow onto a horizontal plane.The numerical scenarios are established to incorporate variations in slope angle,initial height,friction coefficient,and particle number.The evolutions of fragmentation,kinematic,runout and depositional characteristics are quantitatively analyzed and compared with experimental and field data.A positive linear relationship between the equivalent friction coefficient and the apparent friction coefficient is identified.In general,the granular mass predominantly exhibits characteristics of a dense granular flow,with the Savage number exhibiting a decreasing trend as the volume of mass increases.The process of particle breakage gradually occurs in a bottom-up manner,leading to a significant increase in the angular velocities of the rock blocks with increasing depth.The simulation results reproduce the field observations of inverse grading and source stratigraphy preservation in the deposit.We propose a disintegration index that incorporates factors such as drop height,rock mass volume,and rock strength.Our findings demonstrate a consistent linear relationship between this index and the fragmentation degree in all tested scenarios.

High-throughput calculation-based rational design of Fe-doped MoS_(2) nanosheets for electrocatalytic p H-universal overall water splitting

Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs.

A Transient-Pressure-Based Numerical Approach for Interlayer Identification in Sand Reservoirs

Almost all sandstone reservoirs contain interlayers. The identification and characterization of these interlayers iscritical for minimizing the uncertainty associated with oilfield development and improving oil and gas recovery.Identifying interlayers outside wells using identification methods based on logging data and machine learning isdifficult and seismic-based identification techniques are expensive. Herein, a numerical model based on seepageand well-testing theories is introduced to identify interlayers using transient pressure data. The proposed modelrelies on the open-source MATLAB Reservoir Simulation Toolbox. The effects of the interlayer thickness, position,and width on the pressure response are thoroughly investigated. A procedure for inverting interlayer parametersin the reservoir using the bottom-hole pressure is also proposed. This method uses only transient pressuredata during well testing and can effectively identify the interlayer distribution near the wellbore at an extremelylow cost. The reliability of the model is verified using effective oilfield examples.

A Hybrid SIR-Fuzzy Model for Epidemic Dynamics:A Numerical Study

This study focuses on the urgent requirement for improved accuracy in diseasemodeling by introducing a newcomputational framework called the Hybrid SIR-Fuzzy Model.By integrating the traditional Susceptible-Infectious-Recovered(SIR)modelwith fuzzy logic,ourmethod effectively addresses the complex nature of epidemic dynamics by accurately accounting for uncertainties and imprecisions in both data and model parameters.The main aim of this research is to provide a model for disease transmission using fuzzy theory,which can successfully address uncertainty in mathematical modeling.Our main emphasis is on the imprecise transmission rate parameter,utilizing a three-part description of its membership level.This enhances the representation of disease processes with greater complexity and tackles the difficulties related to quantifying uncertainty in mathematical models.We investigate equilibrium points for three separate scenarios and perform a comprehensive sensitivity analysis,providing insight into the complex correlation betweenmodel parameters and epidemic results.In order to facilitate a quantitative analysis of the fuzzy model,we propose the implementation of a resilient numerical scheme.The convergence study of the scheme demonstrates its trustworthiness,providing a conditionally positive solution,which represents a significant improvement compared to current forward Euler schemes.The numerical findings demonstrate themodel’s effectiveness in accurately representing the dynamics of disease transmission.Significantly,when the mortality coefficient rises,both the susceptible and infected populations decrease,highlighting the model’s sensitivity to important epidemiological factors.Moreover,there is a direct relationship between higher Holling type rate values and a decrease in the number of individuals who are infected,as well as an increase in the number of susceptible individuals.This correlation offers a significant understanding of how many elements affect the consequences of an epidemic.Our objective is to enhance decision-making in public health by providing a thorough quantitative analysis of the Hybrid SIR-Fuzzy Model.Our approach not only tackles the existing constraints in disease modeling,but also paves the way for additional investigation,providing a vital instrument for researchers and policymakers alike.

An intelligent control method based on artificial neural network for numerical flight simulation of the basic finner projectile with pitching maneuver

In this paper,an intelligent control method applying on numerical virtual flight is proposed.The proposed algorithm is verified and evaluated by combining with the case of the basic finner projectile model and shows a good application prospect.Firstly,a numerical virtual flight simulation model based on overlapping dynamic mesh technology is constructed.In order to verify the accuracy of the dynamic grid technology and the calculation of unsteady flow,a numerical simulation of the basic finner projectile without control is carried out.The simulation results are in good agreement with the experiment data which shows that the algorithm used in this paper can also be used in the design and evaluation of the intelligent controller in the numerical virtual flight simulation.Secondly,combined with the real-time control requirements of aerodynamic,attitude and displacement parameters of the projectile during the flight process,the numerical simulations of the basic finner projectile’s pitch channel are carried out under the traditional PID(Proportional-Integral-Derivative)control strategy and the intelligent PID control strategy respectively.The intelligent PID controller based on BP(Back Propagation)neural network can realize online learning and self-optimization of control parameters according to the acquired real-time flight parameters.Compared with the traditional PID controller,the concerned control variable overshoot,rise time,transition time and steady state error and other performance indicators have been greatly improved,and the higher the learning efficiency or the inertia coefficient,the faster the system,the larger the overshoot,and the smaller the stability error.The intelligent control method applying on numerical virtual flight is capable of solving the complicated unsteady motion and flow with the intelligent PID control strategy and has a strong promotion to engineering application.

Numerical simulation on sand sedimentation and erosion characteristics around HDPE sheet sand barrier under different wind angles

For the safety of railroad operations,sand barriers are utilized to mitigate wind-sand disaster effects.These disasters,characterized by multi-directional wind patterns,result in diverse angles among the barriers.In this study,using numerical simulations,we examined the behavior of High Density Polyethylene(HDPE)sheet sand barriers under different wind angles,focusing on flow field distribution,windproof efficiency,and sedimentation erosion dynamics.This study discovered that at a steady wind speed,airflow velocity varies as the angle between the airflow and the HDPE barrier changes.Specifically,a 90°angle results in the widest low-speed airflow area on the barrier’s downwind side.If the airflow is not perpendicular to the barrier,it prompts a lateral airflow movement which decreases as the angle expands.The windproof efficiency correlates directly with this angle but inversely with the wind’s speed.Notably,with a wind angle of 90°,wind speed drops by 81%.The minimum wind speed is found at 5.1H(the sand barrier height)on the barrier’s downwind side.As the angle grows,the barrier’s windproof efficiency improves,extending its protective reach.Sedimentation is most prominent on the barrier’s downwind side,as the wind angle shifts from 30°to 90°,the sand sedimentation area on the barrier’s downwind side enlarges by 14.8H.As the angle grows,sedimentation intensifies,eventually overtakes the forward erosion and enlarges the sedimentation area.

Explosion resistance performance of reinforced concrete box girder coated with polyurea:Model test and numerical simulation

To study the anti-explosion protection effect of polyurea coating on reinforced concrete box girder,two segmental girder specimens were made at a scale of 1:3,numbered as G(without polyurea coating)and PCG(with polyurea coating).The failure characteristics and dynamic responses of the specimens were compared through conducting explosion tests.The reliability of the numerical simulation using LS-DYNA software was verified by the test results.The effects of different scaled distances,reinforcement ratios,concrete strengths,coating thicknesses and ranges of polyurea were studied.The results show that the polyurea coating can effectively enhance the anti-explosion performance of the girder.The top plate of middle chamber in specimen G forms an elliptical penetrating hole,while that in specimen PCG only shows a very slight local dent.The peak vertical displacement and residual displacement of PCG decrease by 74.8% and 73.7%,respectively,compared with those of specimen G.For the TNT explosion with small equivalent,the polyurea coating has a more significant protective effect on reducing the size of fracture.With the increase of TNT equivalent,the protective effect of polyurea on reducing girder displacement becomes more significant.The optimal reinforcement ratio,concrete strength,thickness and range of polyurea coating were also drawn.