Pressure and thermal effects on elastic properties of single crystal alpha-Al2O3 from Monte-Carlo simulation

A rectangular structural unit cell of a-Al2O3 is generated from its hexagonal one. For the rectangular structural crystal with a simple interatomic potential [Matsui, Mineral Mag. 58A, 571 (1994)], the relations of lattice constants to homogeneous pressure and temperature are calculated by using Monte-Carlo method at temperature 298K and 0 GPa, respectively. Both numerical results agree with experimental ones fairly well. By comparing pair distribution function, the crystal structure of a-Al2O3 has no phase transition in the range of systematic parameters. Based on the potential model, pressure dependence of isothermal bulk moduli is predicted. Under variation of general strains, which include of external and internal strains, elastic constants of a-Al2O3 in the different homogeneous load are determined. Along with increase of pressure, axial elastic constants increase appreciably, but nonaxial elastic constants are slowly changed.

Behaviour analysis of numerical solutions and simulation of coherent structures in compressible mixing layers

For understanding the correctness of simulations the behaviour of numerical solutions is analysed, Tn order to improve the accuracy of solutions three methods are presented. The method with GVC (group velocity control) is used to simulate coherent structures in compressible mixing layers. The effect of initial conditions for the mixing layer with convective Mach number 0.8 on coherent structures is discussed. For the given initial conditions two types of coherent structures in the mixing layer are obtained.

Gust-Induced Movement of Dusts Suspended in Atmosphere

在气固两相流的单向耦合模型框架下,研究大气悬浮沙尘在阵风作用下的运动轨迹及其随大气风速、沙尘粒径的变化,揭示了在Stokes阻力、Saffman力和重力共同作用下,沙尘悬移可能转换为跃移的现象。

Dynamics of collapsing fluidized beds and its application in the simulation of pulsed fluidized beds

A new method to study collapsing process of fluidized bed was proposed. The method is based on the analysis of the pressure variation during collapse. A model is proposed to describe the pressure variation on any location of the bed during collapse. Three kind of particles were fluidized by air and the pressure variation after shutting down the gas supply was measured by pressure transducers and simulated by the proposed model. The simulated results were in good agreement with the experimental data. The parameters of the fluidized bed, such as bubble fraction alpha(b), particle fraction in dense phase alpha(p), bubble velocity u(b) and slip velocity of particle u(i), can be estimated from the measured pressure data by using the proposed model. The model was also used to calculate the pressure variation in pulsed fluidized beds with low frequency.

Numerical Simulation and Experimental Investigation about Internal and External Flows

In this paper, TASCflow3D is used to solve inner and outer 3D viscous incompressible turbulent flow (R-e = 5.6 X 10(6)) around axisymmetric body with duct. The governing equation is a RANS equation with standard k-epsilon turbulence model. The discrete method used is a finite volume method based on the finite element approach. In this method, the description of geometry is very flexible and at the same time important conservative properties are retained. The multi-block and algebraic multi-grid techniques are used for the convergence acceleration. Agreement between experimental results and calculation is good. It indicates that this novel approach can be used to simulate complex flow such as the interaction between rotor and stator or propulsion systems containing tip clearance and cavitation.

Statistical Simulation of Rarefied Gas Flows in Micro-Channels

Rarefied gas flows through micro-channels are simulated using particle approaches, named as the information preservation (IP) method and the direct simulation Monte Carlo (DSMC) method. In simulating the low speed flows in long micro-channels the DSMC method encounters the problem of large sample size demand and the difficulty of regulating boundary conditions at the inlet and outlet. Some important computational issues in the calculation of long micro-channel flows by using the IP method, such as the use the conservative form of the mass conservation equation to guarantee the adjustment of the inlet and outlet boundary conditions and the super-relaxation scheme to accelerate the convergence process, are addressed. Stream-wise pressure distributions and mass fluxes through micro-channels given by the IP method agree well with experimental data measured in long micro-channels by Pong et al. (with a height to length ratio of 1.2:3000), Shih et al. (l.2:4800), Arkilic et al. and Arkilic (l.3:7500), respectively. The famous Knudsen minimum of normalized mass flux is observed in IP and DSMC calculations of a short micro-channel over the entire flow regime from continuum to free molecular, whereas the slip Navier-Stokes solution fails to predict it.

A Molecular Dynamics Simulation: the Effect of Finite Size on the Thermal Conductivity in a Single Crystal Silicon

Non-equilibrium molecular dynamics (NEMD) simulations are performed to calculate thermal conductivity. The environment-dependent interatomic potential (EDIP) potential on crystal silicon is adopted as a model system. The issues are related to nonlinear response, local thermal equilibrium and statistical averaging. The simulation results by non-equilibrium molecular dynamics show that the calculated thermal conductivity decreases almost linearly as the film thickness reduced at the nanometre scale. The effect of size on the thermal conductivity is also obtained by a theoretic analysis of the kinetic theory and formulas of the heat capacity. The analysis reveals that the contributions of phonon mean free path (MFP) and phonon number in a finite cell to thermal conductivity are very important.

Md Simulation Of Dislocation Mobility During Cutting With Diamond Tip On Silicon

By means of Tersoff and Morse potentials, a three-dimensional molecular dynamics simulation is performed to study atomic force microscopy cutting on silicon monocrystal surface. The interatomic forces between the workpiece and the pin tool and the atoms of workpiece themselves are simulated. Two partial edge dislocations are introduced into workpiece Si, it is found that the motion of dislocations does not occur during the atomic force microscopy cutting processing. Simulation results show that the shear stress acting on dislocations is far below the yield strength of Si. (c) 2008 Elsevier Ltd. All rights reserved.

Size-Dependent Elastic Properties Of Ni Nanofilms By Molecular Dynamics Simulation

Size-dependent elastic properties of Ni nanofilms are investigated by molecular dynamics ( MD) simulations with embedded atom method (EAM). The surface effects are considered by calculating the surface relaxation, surface energy, and surface stress. The Young's modulus and yield stress are obtained as functions of thickness and crystallographic orientation. It is shown that the surface relaxation has important effects on the the elastic properties at nanoscale. When the surface relaxation is outward, the Young's modulus decreases with the film thickness decreasing, and vice versa. The results also show that the yield stresses of the films increase with the films becoming thinner. With the thickness of the nanofilms decreasing, the surface effects on the elastic properties become dominant.

Molecular Dynamics Simulation Of Adhesion Forces In A Dipalmitoylphosphatidylcholine Membrane

Adhesion forces of Dipalmitoylphosphatidylcholine ( DPPC) membrane in the gel phase are investigated by molecular dynamics ( MD) simulation. In the simulations, individual DPPC molecules are pulled out of DPPC membranes with different rates and we get the maximum adhesion forces of DPPC membrane. We find that the maximum adhesion forces increase with pull rate, from about 400 to 700 pN when pull rates are from 0.001 to 0.03 nm/ps. We analyze the relationship between pull rate and adhesion forces of different origins using Brownian dynamics and notice that viscosity of solvent plays an important role in adhesion forces. Then we simulate the motion of a single DPPC molecule in solvent and it elucidates that the maximum drag force is almost linear with respect to the pull rate. We use Stokes' relation to describe the motion of a single DPPC molecule and deduce the effective length of a DPPC molecule. Conformational analyses indicate that the free energy variation of a DPPC molecule inside and outside of the DPPC membrane is an essential part of adhesion energy.

Numerical Simulation Of Horizontal Migration Of Proppant

The horizontal migration of proppant was numerically investigated with a two-fluid model, in which the interaction between fracturing fluid and proppant, along with that among proppants was taken into account through interphase forces. The migration process and the volumetric concentration of the proppant were examined under various conditions, and the. averaged volumetric concentration of the proppant was obtained. The present research might be useful in the process design of the hydraulic fracturing in the oilfields.