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.

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.

Thermal fatigue on pistons induced by shaped high power laser. Part II: Design of spatial intensity distribution via numerical simulation

In the laser induced thermal fatigue simulation test on pistons, the high power laser was transformed from the incident Gaussian beam into a concentric multi-circular pattern with specific intensity ratio. The spatial intensity distribution of the shaped beam, which determines the temperature field in the piston, must be designed before a diffractive optical element (DOE) can be manufactured. In this paper, a reverse method based on finite element model (FEM) was proposed to design the intensity distribution in order to simulate the thermal loadings on pistons. Temperature fields were obtained by solving a transient three-dimensional heat conduction equation with convective boundary conditions at the surfaces of the piston workpiece. The numerical model then was validated by approaching the computational results to the experimental data. During the process, some important parameters including laser absorptivity, convective heat transfer coefficient, thermal conductivity and Biot number were also validated. Then, optimization procedure was processed to find favorable spatial intensity distribution for the shaped beam, with the aid of the validated FEM. The analysis shows that the reverse method incorporated with numerical simulation can reduce design cycle and design expense efficiently. This method can serve as a kind of virtual experimental vehicle as well, which makes the thermal fatigue simulation test more controllable and predictable. (C) 2007 Elsevier Ltd. All rights reserved.

Monte Carlo Simulation Of Thermal Fluctuations Below The Onset Of Rayleigh-Benard Convection

The density fluctuations below the onset of convection in the Rayleigh-Benard problem are studied with the direct simulation Monte Carlo method. The particle simulation results clearly show the connection between the static correlation functions of fluctuations below the critical Rayleigh number and the flow patterns above the onset of convection for small Knudsen number flows (Kn=0.01 and Kn=0.005). Furthermore, the physical nature for no convection in the Rayleigh-Benard problem under large Knudsen number conditions (Kn>0.028) is explained based on the dynamics of fluctuations.

Optical near-field simulation of Sb thin film thermal lens and its application in optical recording

Using the finite-difference-time-domain method, the near-field optical distribution and properties of Sb thin film thermal lens are calculated and simulated. The results show as follows. Within the near-field distance to the output plane of thermal lens, the spot size is approximately 100 nm, and its intensity is greatly enhanced, which is higher than that of incident light. The spot shape gradually changes from ellipse to round at the distance of more than 12 nm to the output plane. The above-simulated results are further demonstrated by the static optical recording experiment. (C) 2005 American Institute of Physics.

Mechanisms of upper-ocean thermal variability in a 1970-1988 simulation and observations

EXTRACT (SEE PDF FOR FULL ABSTRACT): Variations in temperature that occurred in the North Pacific thermocline (250 to 400 meters) during the 1970s and 1980s are described in both a numerical simulation and XBT observations.

Thermal building simulation using the UKCP09 probabilistic climate projections

This article investigates how to use UK probabilistic climate-change projections (UKCP09) in rigorous building energy analysis. Two office buildings (deep plan and shallow plan) are used as case studies to demonstrate the application of UKCP09. Three different methods for reducing the computational demands are explored: statistical reduction (Finkelstein-Schafer [F-S] statistics), simplification using degree-day theory and the use of metamodels. The first method, which is based on an established technique, can be used as reference because it provides the most accurate information. However, it is necessary to automatically choose weather files based on F-S statistic by using computer programming language because thousands of weather files created from UKCP09 weather generator need to be processed. A combination of the second (degree-day theory) and third method (metamodels) requires only a relatively small number of simulation runs, but still provides valuable information to further implement the uncertainty and sensitivity analyses. The article also demonstrates how grid computing can be used to speed up the calculation for many independent EnergyPlus models by harnessing the processing power of idle desktop computers. © 2011 International Building Performance Simulation Association (IBPSA).

Building performance simulation for the management of thermal performance risks in buildings subject to climate change

This paper reports on research that uses building performance simulation and uncertainty analysis to assess the risks that projected climate change poses to the thermal performance of buildings, and to their critical functions. The work takes meteorological climate change predictions as a starting point, but also takes into account developments and uncertainties in technology, occupancy, intervention and renovation, and others. Four cases are studied in depth to explore the prospects of the quantification of said climate change risks. The research concludes that quantification of the risks posed by climate change is possible, but only with many restrictive assumptions on the input side.

Numerical simulation of thermal loading produced by shaped high power laser onto engine parts

Recently a new method for simulating the thermal loading on pistons of diesel engines was reported. The spatially shaped high power laser is employed as the heat source, and some preliminary experimental and numerical work was carried out. In this paper, a further effort was made to extend this simulation method to some other important engine parts such as cylinder heads. The incident Gaussian beam was transformed into concentric multi-circular patterns of specific intensity distributions, with the aid of diffractive optical elements (DOEs). By incorporating the appropriate repetitive laser pulses, the designed transient temperature fields and thermal loadings in the engine parts could be simulated. Thermal-structural numerical models for pistons and cylinder heads were built to predict the transient temperature and thermal stress. The models were also employed to find the optimal intensity distributions of the transformed laser beam that could produce the target transient temperature fields. Comparison of experimental and numerical results demonstrated that this systematic approach is effective in simulating the thermal loading on the engine parts. (C) 2009 Elsevier Ltd. All rights reserved.

The numerical simulation of noncharring thermal degradation and its application to the prediction of compartment fire development

In this paper we present some work concerned with the development and testing of a simple solid fuel combustion model incorporated within a Computational Fluid Dynamics (CFD) framework. The model is intended for use in engineering applications of fire field modeling and represents an extension of this technique to situations involving the combustion of solid fuels. The CFD model is coupled with a simple thermal pyrolysis model for combustible solid noncharring fuels, a six-flux radiation model and an eddy-dissipation model for gaseous combustion. The model is then used to simulate a series of small-scale room fire experiments in which the target solid fuel is polymethylmethacrylate. The numerical predictions produced by this coupled model are found to be in very good agreement with experimental data. Furthermore, numerical predictions of the relationship between the air entrained into the fire compartment and the ventilation factor produce a characteristic linear correlation with constant of proportionality 0.38 kg/sm5/12. The simulation results also suggest that the model is capable of predicting the onset of "flashover" type behavior within the fire compartment.

Simulation of a collisionless planar electrostatic shock in a proton-electron plasma with a strong initial thermal pressure change

The localized deposition of the energy of a laser pulse, as it ablates a solid target, introduces high thermal pressure gradients in the plasma. The thermal expansion of this laser-heated plasma into the ambient medium (ionized residual gas) triggers the formation of non-linear structures in the collisionless plasma. Here an electron-proton plasma is modelled with a particle-in-cell simulation to reproduce aspects of this plasma expansion. A jump is introduced in the thermal pressure of the plasma, across which the otherwise spatially uniform temperature and density change by a factor of 100. The electrons from the hot plasma expand into the cold one and the charge imbalance drags a beam of cold electrons into the hot plasma. This double layer reduces the electron temperature gradient. The presence of the low-pressure plasma modifies the proton dynamics compared with the plasma expansion into a vacuum. The jump in the thermal pressure develops into a primary shock. The fast protons, which move from the hot into the cold plasma in the form of a beam, give rise to the formation of phase space holes in the electron and proton distributions. The proton phase space holes develop into a secondary shock that thermalizes the beam.