结构非弹性动力响应的力模拟法

提出了基于力模拟法研究受动力荷载作用的结构非线性特性的一种新的算法，与传统改变刚度矩阵的方法不同，该算法是通过改变结构位移场来进行非弹性分析。结构的每一个非弹性变形代表一个自由度，因而结构所有的非弹性特性可通过一个方程表示。这个算法在计算时间上是非常有效的，因为它仅需使用初始刚度矩阵，且当运动动力分析中的状态空间数值积分法时，可以达到很高的数值精度。而且，这个算法在分析结构应变硬化性质、弹塑性性质和应变软化性质时都是稳定的。通过将这种算法与已有的非弹性动力分析软件程序相比较，说明了这个算法是的、高效的。最后，通过对一个6层医院建筑动力响应分析的应用，演示了该算法在分析实际结构中的完整的非弹性分析过程。

Numerical study of fatigue damage of asphalt concrete using cohesive zone model

In order to investigate the fatigue behavior of asphalt concrete, a new numerical approach based on a bi-linear cohesive zone model （CZM） is developed. Integrated with the CZM, a fatigue damage evolution model is established to indicate the gradual degradation of cohesive properties of asphalt concrete under cyclic loading. Then the model is implemented in the finite element software ABAQUS through a user-defined subroutine. Based on the proposed model, an indirect tensile fatigue test is finally simulated. The fatigue lives obtained through numerical analysis show good agreement with laboratory results. Fatigue damage accumulates in a nonlinear manner during the cyclic loading process and damage initiation phase is the major part of fatigue failure. As the stress ratio increases, the time of the steady damage growth stage decreases significantly. It is found that the proposed fatigue damage evolution model can serve as an accurate and efficient tool for the prediction of fatigue damage of asphalt concrete.

Wavefield simulation in porous media saturated with two immiscible fluids

Wavefields in porous media saturated by two immiscible fluids are simulated in this paper.Based on the sealed system theory,the medium model considers both the relative motion between the fluids and the solid skeleton and the relaxation mechanisms of porosity and saturation（capillary pressure）.So it accurately simulates the numerical attenuation property of the wavefields and is much closer to actual earth media in exploration than the equivalent liquid model and the unsaturated porous medium model on the basis of open system theory.The velocity and attenuation for different wave modes in this medium have been discussed in previous literature but studies of the complete wave-field have not been reported.In our work,wave equations with the relaxation mechanisms of capillary pressure and the porosity are derived.Furthermore,the wavefield and its characteristics are studied using the numerical finite element method.The results show that the slow P3-wave in the non-wetting phase can be observed clearly in the seismic band.The relaxation of capillary pressure and the porosity greatly affect the displacement of the non-wetting phase.More specifically,the displacement decreases with increasing relaxation coefficient.

Numerical Simulation of Extrusion Pressure in the Process of Hydrostatic Extrusion

In order to study the laws of the extrusion pressure changing with the extrusion parameters in the process of hydrostatic extrusion for the tungsten alloys, the large deformation elasto plastic theory and the software of ANSYS 5 5 are used to carry out the numerical simulation research. The laws of the extrusion pressure changing with the extrusion parameters, such as the die angle, extrusion ratio, and friction coefficient, are obtained. The simulation results are in good agreement with the experimental ones, and the simulated results are believable.

Simulation study on non-linear effects of initial melt temperatures on microstructures during solidification process of liquid Mg_7Zn_3 alloy

The non-linear effects of different initial melt temperatures on the microstructure evolution during the solidification process of liquid Mg7Zn3 alloys were investigated by molecular dynamics simulation, The microstructure transformation mechanisms were analyzed by several methods. The system was found to be solidified into amorphous structures from different initial melt temperatures at the same cooling rate of 1×10^12 K/s, and the 1551 bond-type and the icosahedron basic cluster （12 0 12 0 ） played a key role in the microstructure transition. Different initial melt temperatures had significant effects on the final microstructures. These effects only can be clearly observed below the glass transition temperature Tg; and these effects are non-linearly related to the initial melt temperatures, and fluctuated in a certain range. However, the changes of the average atomic energy of the systems are still linearly related with the initial melt temperatures, namely, the higher the initial melt temperature is, the more stable the amorphous structure is and the stronger the glass forming ability will be.

Anisotropy of Thermal-expansion for β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine： Quantum Chemistry Calculation and Molecular Dynamics Simulation

Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don＇t change. The coefficient of thermal expansion （CTE） values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates （100%-105%） along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal＇s thermal expansion, the determinate molecular packing style, is elucidated.

Characterization on the hydrodynamics of a covering-plate Rushton impeller

A modified Rushton impeller with two circular covering-plates mounted on the upper and lower sides of the blades was designed.There are gaps between the plates and the blades.The turbulent hydrodynamics was analyzed by the computational fluid dynamics(CFD) method.Firstly,the reliability of the numerical model and simulation method was verified by comparing with the experimental results from literature.Subsequently,the power consumption,flow pattern,mean velocity and mixing time of the covering-plate Rushton impeller(RT-C) were studied and compared with the standard Rushton impeller(RT) operated under the same conditions.Results show that the power consumption can be decreased about 18%.Compared with the almost unchanged flow field in the lower stirred tank,the mean velocity was increased at the upper half of the stirred tank.And in the impeller region,the mean axial and radial velocities were increased,the mean tangential velocity was decreased.In addition,the average mixing time of RT-C was shortened about 4.14% than the counterpart of RT.The conclusions obtained here indicated that RT-C has a more effective mixing performance and it can be used as an alternative of RT in the process industries.

Effect of heterogeneity on mechanical and acoustic emission characteristics of rock specimen

The influence of heterogeneity on mechanical and acoustic emission characteristics of rock specimen under uniaxial compress was studied with numerical simulation methods.Weibull distribution function was adopted to describe the mesoscopic heterogeneity of rocks.The failure process of heterogeneous rock specimen under uniaxial loading was simulated using FLAC 3D software.Five schemes were adopted to investigate the influence of heterogeneity.The results demonstrate that as the homogeneity increases,the peak strength and brittleness of rocks increase,and the macro elastic modulus improves as well.Heterogeneity has great influence on macro elastic modulus and strength when the homogeneity coefficient is less than 20.0.The volume expansion is not so obvious when the homogeneity increases.As the homogeneity coefficient increases the acoustic emissions modes change from swarm shock to main shock.When the homogeneity coefficient is high,the cumulative acoustic emission events-axial strain curve is gentle before the rock failure.The numerical results agree with the previously numerical results and earlier experimental measurements.

Reliability analysis for seismic stability of tunnel faces in soft rock masses based on a 3D stochastic collapse model

A new horn failure mechanism was constructed for tunnel faces in the soft rock mass by means of the logarithmic spiral curve. The seismic action was incorporated into the horn failure mechanism using the pseudo-static method. Considering the randomness of rock mass parameters and loads, a three-dimensional (3D) stochastic collapse model was established. Reliability analysis of seismic stability of tunnel faces was presented via the kinematical approach and the response surface method. The results show that, the reliability of tunnel faces is significantly affected by the supporting pressure, geological strength index, uniaxial compressive strength, rock bulk density and seismic forces. It is worth noting that, if the effect of seismic force was not considered, the stability of tunnel faces would be obviously overestimated. However, the correlation between horizontal and vertical seismic forces can be ignored under the condition of low calculation accuracy.

Accurate level set method for simulations of liquid atomization

Computational fluid dynamics is an efficient numerical approach for spray atomization study, but it is challenging to accurately capture the gas-liquid interface. In this work, an accurate conservative level set method is intro- duced to accurately track the gas-liquid interfaces in liquid atomization. To validate the capability of this method, binary drop collision and drop impacting on liquid film are investigated. The results are in good agreement with experiment observations. In addition, primary atomization （swirling sheet atomization） is studied using this method. To the swirling sheet atomization, it is found that Rayleigh-Taylor instability in the azimuthal direction causes the primary breakup of liquid sheet and complex vortex structures are clustered around the rim of the liq- uid sheet. The effects of central gas velocity and liquid-gas density ratio on atomization are also investigated. This work lays a solid foundation for further studvin~ the mechanism of s^rav atomization.

Mesomechanical simulation of direct shear test on outwash deposits with granular discrete element method

The mechanical properties of outwash deposits which are taken as unconsolidated geo-materials with the characteristics of non-uniformity, heterogeneity and multiphase have attracted much attention in engineering. According to the results of laboratory direct shear test on the remolded samples, the soil particle parameters of numerical model based on in-situ particle size cumulative curves and 3D granular discrete element method were determined. Then, numerical experiments on different lithology, stone content and gradation composition were conducted. The results show that it is not a flat surface but a shear band that yields in the sample. The curve of particle velocity vs distance from the designed shear surface of test model that is taken as a datum plane in the vertical section of sample shows in "S" shape. The shear disturbance area is about twice the maximum diameter of stone blocks. The greater the stiffness of stone is, the rougher the shear surface is. The shear strength of outwash deposits is largely controlled by lithology and stone content, and the bite force between stone blocks is the root reason of larger friction angle. It is also shown that strain hardening and low shear dilatancy occur under high confining pressure as well as possibility of shear shrinkage. But it is easy to behave shear dilatation and strain softening under low confining pressure. The relationship between particle frictional coefficient and stone content presents an approximately quadratic parabola increase. The strain energy first increases and then drops with the increase of frictional energy. The cohesion increases with soil stiffness increasing but decreases with stone stiffness increasing. Numerical results are consistent with the laboratory test results of remolded samples, which indicate that this method can be a beneficial supplement to determine the parameters of engineering deposit bodies.

Riser VIV and its numerical simulation

This paper summarizes some of the typical riser vortex-induced vibration （VIV） problems in subsea oil and gas developments, and presents the corresponding computational fluid dynamics （CFD） time domain simula- tion results to address these problems. First, the CFD time domain simulation approach was applied to analyze the wake field behind a stationary cylinder and a vibrating cylinder. Then a vertical riser VIV response under uniform current was studied. The VIV response time histories revealed some valuable clues that could lead to explanation of the higher harmonics. After that, a vertical riser VIV response under shear current was investigated. A 3 000 ft （1 ft=-0.304 8 m） water depth top tensioned riser was sized, and its VIV responses under uniform and shear current were studied. Then this paper continues to discuss one catenary flexible riser VIV response during normal lay. Last, the time domain simulation approach was applied to a partially submerged flexible jumper, to study the jumper VIV behavior, and dynamic motion envelopes. It was demonstrated that the time domain simulation ap- proach is able to disclose details of the flow field, vortex shedding pattern, and riser dynamic behavior, and han- dle different tvoes of risers under different Woe of currents.

Deformation tests and failure process analysis of an anchorage structure

In order to study the failure process of an anchorage structure and the evolution law of the body＇s defor- mation field, anchor push-out tests were carried out based on digital speckle correlation methods （DSCM）. The stress distribution of the anchorage interface was investigated using the particle flow numerical simulation method. The results indicate that there are three stages in the deformation and fail- ure process of an anchorage structure： elastic bonding stage, a de-bonding stage and a failure stage. The stress distribution in the interface controls the stability of the structure. In the elastic bonding stage, the shear stress peak point of the interface is close to the loading end, and the displacement field gradually develops into a ＂V＂ shape, in the de-bonding stage, there is a shear stress plateau in the center of the anchorage section, and shear strain localization begins to form in the deformation field. In the failure stage, the bonding of the interface fails rapidly and the shear stress peak point moves to the anchorage free end. The anchorage structure moves integrally along the macro-cracl~ The de-bonding stage is a research focus in the deformation and failure process of an anchorage structure, and plays an important guiding role in roadway support design and prediction of the stability of the surrounding rock.

A stability study of goaf based on mechanical properties degradation of rock caused by rheological and disturbing loads

Based on the classical static theory and static numerical simulation,the static method could not accurately reflect the stability of goaf where the rocks on the pillar and roof are influenced by Theological and blasting disturbance for a long time.According to the test from the site,an experimental study was made in Theological and dynamic disturbance.After that,on the basis of variable rock mechanics parameters from the experimental data,numerical simulation was used to analyze the vertical stress distribution of goaf,vertical displacement and plastic area of roof in the "deterioration" caused by Theological and blasting,which shows that the mechanics properties of the rock were greatly influenced by Theological,and dynamic disturbance.The results of the experimental study and numerical simulation show that the mechanics properties of rock are greatly influenced by Theological and dynamic disturbance.As a result,the stability of goaf is greatly reduced.Finally,by comparing golf monitoring results with the analysis of theoretical calculation,it was found that the results were approximately the same,which testifies the reliability of the method.This method provides a new way of studying the stability of goaf as well as laying a basic foundation for future safety management.

Numerical simulation and experimental study of the hydrodynamics of a modeled reef located within a current

The hydrodynamic forces and flow field of artificial reef models in steady flow were numerically investigated using the RNG κ-ε turbulent model. The numerical simulation results are consistent with results observed by experimental means. A comparative study indicates that the corresponding errors of forces between calculated values and values observed in the experiment vary in the range of2.3%-11.2% and that the corresponding errors of velocities vary in the range of 1.3%-15.8%. The flow field numerical results show that upstream and vortices exist when the current passes over and through the surface of the reef model. This study suggests that the numerical simulation method can be applied to predict the forces and flow field associated with artificial reefs.

An integrated model for predicting the flame propagation in crimped ribbon flame arresters

Crimped ribbon flame arresters are important safety devices in the chemical industry, especially for the danger- ous situations. Although proper design of arresters by the numerical simulation method is promising, its reliabil- ity and accuracy are dependent upon the mathematical model. In this work, an integrated mathematical model for the microchannel in the crimped ribbon flame attesters was set up; the fluid flow behavior and the sensitiv- ities of four chemical kinetics mechanisms of propane-air on the accuracy were analysed. It is shown that turbu- lence is predominant in the microchannel of the crimped ribbon flame arresters under the defiagration and detonation conditions, and a new quenching criterion for the numerical simulation is proposed. The kinetics mechanism of Mansouri et al. among the four ones is the most accurate due to the best agreement of the pre- dicted outlet temperature at the experimental flameproof velocity with the autoignition temperature of propane-air. The species mass fraction profiles and the temperature distribution, which are too difficult to mea- sure due to the tiny dimension of the microchannel in experiments, are captured. The fundamental insights into chemical reactions and heat loss are well portrayed. It can be concluded that the integrated mathematical model established in this work can be used as a reliable tool for modeling, selecting and designing such type of crimped ribbon flame attesters with the propane-air medium in the future.

CFD simulation of an industrial hydrocyclone with Eulerian-Eulerian approach: A case study

In the present study, a three-dimensional computational fluid dynamics simulation together with experimental field measurements was applied to optimize the performance of an industrial hydrocyclone at Sarcheshmeh copper complex. In the simulation, the Eulerian–Eulerian approach was used for solid and liquid phases, the latter being water. In this approach, nine continuous phases were considered for the solid particles with different sizes and one continuous phase for water. The continuity and momentum equations with inclusion of buoyancy and drag forces were solved by the finite volume method. The k–e RNG turbulence model was used for modeling of turbulency. There was a good agreement between the simulation results and the experimental data. After validation of the model accuracy, the effect of inlet solid percentage, pulp inlet velocity, rod inserting in the middle of the hydrocyclone and apex diameter on hydrocyclone performance was investigated. The results showed that by decreasing the inlet solid percentage and increasing the pulp inlet velocity, the efficiency of hydrocyclone increased. Decreasing the apex diameter caused an increase in the hydrocyclone efficiency.

Clustering Algorithms to Analyze Molecular Dynamics Simulation Trajectories for Complex Chemical and Biological Systems

Molecular dynamics （MD） simulation has become a powerful tool to investigate the structure- function relationship of proteins and other biological macromolecules at atomic resolution and biologically relevant timescales. MD simulations often produce massive datasets con- taining millions of snapshots describing proteins in motion. Therefore, clustering algorithms have been in high demand to be developed and applied to classify these MD snapshots and gain biological insights. There mainly exist two categories of clustering algorithms that aim to group protein conformations into clusters based on the similarity of their shape （geometric clustering） and kinetics （kinetic clustering）. In this paper, we review a series of frequently used clustering algorithms applied in MD simulations, including divisive algorithms, ag- glomerative algorithms （single-linkage, complete-linkage, average-linkage, centroid-linkage and ward-linkage）, center-based algorithms （K-Means, K-Medoids, K-Centers, and APM）, density-based algorithms （neighbor-based, DBSCAN, density-peaks, and Robust-DB）, and spectral-based algorithms （PCCA and PCCA＋）. In particular, differences between geomet- ric and kinetic clustering metrics will be discussed along with the performances of diflhrent clustering algorithms. We note that there does not exist a one-size-fits-all algorithm in the classification of MD datasets. For a specific application, the right choice of clustering algo- rithm should be based on the purpose of clustering, and the intrinsic properties of the MD conformational ensembles. Therefore, a main focus of our review is to describe the merits and limitations of each clustering algorithm. We expect that this review would be helpful to guide researchers to choose appropriate clustering algorithms for their own MD datasets.

Numerical simulation of a direct internal reforming solid oxide fuel cell using computational fluid dynamics method

A detailed mathematical model of a direct internal reforming solid oxide fuel cell(DIR-SOFC) incorporating with simulation of chemical and physical processes in the fuel cell is presented. The model is developed based on the reforming and electrochemical reaction mechanisms,mass and energy conservation,and heat transfer. A computational fluid dynamics(CFD) method is used for solving the complicated multiple partial differential equations(PDEs) to obtain the numerical approximations. The resulting distributions of chemical species concentrations,temperature and current density in a cross-flow DIR-SOFC are given and analyzed in detail. Further,the influence between distributions of chemical species concentrations,temperature and current density during the simulation is illustrated and discussed. The heat and mass transfer,and the kinetics of reforming and electrochemical reactions have significant effects on the parameter distributions within the cell. The results show the particular characteristics of the DIR-SOFC among fuel cells,and can aid in stack design and control.

Analysis of Static Pressure in Area between Back Plate and Cylinder of a Carding Machine with CFD

To analyze static pressure between back plate and cylinder in an A186 carding machine,a fluid model is established. The model takes into account static pressure of airflow near back plate with the numerical simulation method of Computational Fluid Dynamics (CFD) in FLUENT software. The result of the simulation in the model shows that static pressure in this area quickly increases to its maximum then rapidly decreases to a lower fixed value from inlet to outlet along a zone between back plate and cylinder. Both rotating speeds of the cylinder and the taker-in affect static pressure from the inlet to the outlet,of which the cylinder rotating speed has more influence than that of taker-in. Numerical simulations reveal that static pressure on surface of back plate are in good agreement with the former result of experimental analysis.