Molecular dynamics simulation of observed c(4x4) and c(4x3) C60 alignments on the Si(100) reconstructed surface.

We have implemented a large-scale classical molecular dynamics simulation at constant temperature to provide a theoretical insight into the results of a recently performed experiment on the monolayer and multi-layer formations of molecular films on the Si(100) reconstructed dimerized surface. Our simulation has successfully reproduced all of the morphologies observed on the monolayer film by this experiment. We have obtained the formation of both c(4 4) and c(4 3) structures of the molecules and have also obtained phase transitions of the former into the latter.

The numerical modelling of multi-physics phenomena: The shape casting process

In this paper a computer simulation tool capable of modelling multi-physics processes in complex geometry has been developed and applied to the casting process. The quest for high-quality complex casting components demanded by the aerospace and automobile industries, requires more precise numerical modelling techniques and one that need to be generic and modular in its approach to modelling multi-processes problems. For such a computer model to be successful in shape casting, the complete casting process needs to be addressed, the major events being:-• Filling of hot liquid metal into a cavity mould • Solidification and latent heat evolution of liquid metal • Convection currents generated in liquid metal by thermal gradients • Deformation of cast and stress development in solidified metal • Macroscopic porosity formation The above phenomena combines the analysis of fluid flow, heat transfer, change of phase and thermal stress development. None of these events can be treated in isolation as they inexorably interact with each other in a complex way. Also conditions such as design of running system, location of feeders and chills, moulding materials and types of boundary conditions can all affect on the final cast quality and must be appropriately represented in the model.

PHYSICA - A software environment for the modelling of multi-physics phenomena

A brief description of a software environment in FORTRAN77 for the modelling of multi-physics phenomena is given. The numerical approach is based on finite volume methods but extended to unstructured meshes (ie. FV-UM). A range of interacting solution procedures for turbulent fluid flow, heat transfer with solidification/melting and elasto-visco-plastic solid mechanics are implemented in the first version of PHYSICA, which will be released in source code form to the academic community in late 1995.

Computational modelling of multi-physics processes on high performance parallel computer systems

The demands of the process of engineering design, particularly for structural integrity, have exploited computational modelling techniques and software tools for decades. Frequently, the shape of structural components or assemblies is determined to optimise the flow distribution or heat transfer characteristics, and to ensure that the structural performance in service is adequate. From the perspective of computational modelling these activities are typically separated into: • fluid flow and the associated heat transfer analysis (possibly with chemical reactions), based upon Computational Fluid Dynamics (CFD) technology • structural analysis again possibly with heat transfer, based upon finite element analysis (FEA) techniques.

Discretisation procedures for multi-physics phenomena

Procedures are described for solving the equations governing a multi-physics process. Finite volume techniques are used to discretise, using the same unstructured mesh, the equations of fluid flow, heat transfer with solidification, and solid deformation. These discretised equations are then solved in an integrated manner. The computational mechanics environment, PHYSICA, which facilitates the building of multi-physics models, is described. Comparisons between model predictions and experimental data are presented for the casting of metal components.

Parallel performance in multi-physics simulation

A comprehensive simulation of solidification/melting processes requires the simultaneous representation of free surface fluid flow, heat transfer, phase change, non-linear solid mechanics and, possibly, electromagnetics together with their interactions in what is now referred to as "multi-physics" simulation. A 3D computational procedure and software tool, PHYSICA, embedding the above multi-physics models using finite volume methods on unstructured meshes (FV-UM) has been developed. Multi-physics simulations are extremely compute intensive and a strategy to parallelise such codes has, therefore, been developed. This strategy has been applied to PHYSICA and evaluated on a range of challenging multi-physics problems drawn from actual industrial cases.

Heat and mass transfer in two-phase porous materials under intensive microwave heating

Computational results for the intensive microwave heating of porous materials are presented in this work. A multi-phase porous media model has been developed to predict the heating mechanism. Combined finite difference time-domain and finite volume methods were used to solve equations that describe the electromagnetic field and heat and mass transfer in porous media. The coupling between the two schemes is through a change in dielectric properties which were assumed to be dependent both on temperature and moisture content. The model was able to reflect the evolution of both temperature and moisture fields as well as energy penetration as the moisture in the porous medium evaporates. Moisture movement results from internal pressure gradients produced by the internal heating and phase change.

Investigation into the performance of turbulence models for fluid flow and heat transfer phenomena in electronic applications

Computational Fluid Dynamics (CFD) is gradually becoming a powerful and almost essential tool for the design, development and optimization of engineering applications. However the mathematical modelling of the erratic turbulent motion remains the key issue when tackling such flow phenomena. The reliability of CFD analysis depends heavily on the turbulence model employed together with the wall functions implemented. In order to resolve the abrupt changes in the turbulent energy and other parameters situated at near wall regions a particularly fine mesh is necessary which inevitably increases the computer storage and run-time requirements. Turbulence modelling can be considered to be one of the three key elements in CFD. Precise mathematical theories have evolved for the other two key elements, grid generation and algorithm development. The principal objective of turbulence modelling is to enhance computational procedures of efficient accuracy to reproduce the main structures of three dimensional fluid flows. The flow within an electronic system can be characterized as being in a transitional state due to the low velocities and relatively small dimensions encountered. This paper presents simulated CFD results for an investigation into the predictive capability of turbulence models when considering both fluid flow and heat transfer phenomena. Also a new two-layer hybrid kε / kl turbulence model for electronic application areas will be presented which holds the advantages of being cheap in terms of the computational mesh required and is also economical with regards to run-time.

Pseudo-spectral solutions for fluid flow and heat transfer in electro-metallurgical applications

The pseudo-spectral solution method offers a flexible and fast alternative to the more usual finite element/volume/difference methods, particularly when the long-time transient behaviour of a system is of interest. Since the exact solution is obtained at the grid collocation points superior accuracy can be achieved on modest grid resolution. Furthermore, the grid can be freely adapted with time and in space, to particular flow conditions or geometric variations. This is especially advantageous where strongly coupled, time-dependent, multi-physics solutions are investigated. Examples include metallurgical applications involving the interaction of electromagnetic fields and conducting liquids with a free sutface. The electromagnetic field then determines the instantaneous liquid volume shape and the liquid shape affects in turn the electromagnetic field. In AC applications a thin "skin effect" region results on the free surface that dominates grid requirements. Infinitesimally thin boundary cells can be introduced using Chebyshev polynomial expansions without detriment to the numerical accuracy. This paper presents a general methodology of the pseudo-spectral approach and outlines the solution procedures used. Several instructive example applications are given: the aluminium electrolysis MHD problem, induction melting and stirring and the dynamics of magnetically levitated droplets in AC and DC fields. Comparisons to available analytical solutions and to experimental measurements will be discussed.

Pseudo-spectral solutions for fluid flow and heat transfer in electro-metallurgical applications

The pseudo-spectral solution method offers a flexible and fast alternative to the more usual finite element and volume methods, particularly when the long-time transient behaviour of a system is of interest. The exact solution is obtained at grid collocation points leading to superior accuracy on modest grids. Furthermore, the grid can be freely adapted in time and space to particular flow conditions or geometric variations, especially useful where strongly coupled, time-dependent, multi-physics solutions are investigated. Examples include metallurgical applications involving the interaction of electromagnetic fields and conducting liquids with a free surface. The electromagnetic field determines the instantaneous liquid volume shape, which then affects the electromagnetic field. A general methodology of the pseudo-spectral approach is presented, with several instructive example applications: the aluminium electrolysis MHD problem, induction melting in a cold crucible and the dynamics of AC/DC magnetically levitated droplets. Finally, comparisons with available analytical solutions and to experimental measurements are discussed.

Modelling of jet-impingement cooling for power electronics

The use of an innovative jet impingement cooling system in a power electronics application is investigated using numerical analysis. The jet impingement system, outlined by Skuriat et al, consists of a series of cells each containing an array of holes. Cooling fluid is forced through the device, forming an array of impingement jets. The jets are arranged in a manner, which induces a high degree of mixing in the interface boundary layer. This increase in turbulent mixing is intended to induce higher Nusselt numbers and effective heat transfer coefficients. Enhanced cooling efficiency enables the power electronics module to operate at a lower temperature, greatly enhancing long-term reliability. The results obtained through numerical modelling deviates markedly from the experimentally derived data. The disparity is most likely due to the turbulence model selected and further analysis is required, involving evaluation of more advanced turbulence models.