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.

Molecular dynamics simulation of adsorption of Ag particles on a graphite substrate

We have performed for the first time a molecular dynamics simulation of the adsorption of gas-phase Ag particles on a graphite substrate to provide an insight into the results of a comprehensive STM-based experiment on this system. Both pair-wise and many-body interatomic potentials have been employed, and a Morse-type Ag–C potential was specifically constructed to describe the interactions at the interface. Our simulation has successfully reproduced a significant portion of the experimental findings. We have also observed the intercalation of silver in graphite.

Numerical simulation of the mass loss process in pyrolizing char materials

We present here a decoupling technique to tackle the entanglement of the nonlinear boundary condition and the movement of the char/virgin front for a thermal pyrolysis model for charring materials. Standard numerical techniques to solve moving front problems — often referred to as Stefan problems — encounter difficulties when dealing with nonlinear boundaries. While special integral methods have been developed to solve this problem, they suffer from several limitations which the technique described here overcomes. The newly developed technique is compared with the exact analytical solutions for some simple ideal situations which demonstrate that the numerical method is capable of producing accurate numerical solutions. The pyrolysis model is also used to simulate the mass loss process from a white pine sample exposed to a constant radiative flux in a nitrogen atmosphere. Comparison with experimental results demonstrates that the predictions of mass loss rates and temperature profile within the solid material are in good agreement with the experiment.

The numerical simulation of fire spread within a compartment using an integrated gas and solid phase combustion model

An integrated fire spread model is presented in this study including several sub-models representing different phenomena of gaseous and solid combustion. The integrated model comprises of the following sub-models: a gaseous combustion model, a thermal radiation model that includes the effects of soot, and a pyrolysis model for charring combustible solids. The interaction of the gaseous and solid phases are linked together through the boundary conditions of the governing equations for the flow domain and the solid region respectively. The integrated model is used to simulate a fire spread experiment conducted in a half-scale test compartment. Good qualitative and reasonable quantitative agreement is achieved between the experiment and numerical predictions.

Numerical modelling of adsorption of metallic particles on graphite substrate via molecular dynamics simulation

A computer-based numerical modelling of the adsorption process of gas phase metallic particles on the surface of a graphite substrate has been performed via the application of molecular dynamics simulation method. The simulation relates to an extensive STM-based experiment performed in this field, and reproduces part of the experimental results. Both two-body and many-body inter-atomic potentials have been employed. A Morse-type potential describing the metal-carbon interactions at the interface was specifically formulated for this modelling. Intercalation of silver in graphite has been observed as well as the correct alignments of monomers, dimers and two-dimensional islands on the surface. PACS numbers: 02.60.Cb, 07.05.Tp, 68.55.-a, 81.05.Tp

Liquid metal turbulent flow dynamics in a cylindrical container with free surface: experiment and numerical analysis

The liquid metal flow in induction crucible models is known to be unstable, turbulent and difficult to predict in the regime of medium frequencies when the electromagnetic skin-layer is of considerable extent. We present long term turbulent flow measurements by a permanent magnet incorporated potential difference velocity probe in a cylindrical container filled with eutectic melt In-Ga-Sn. The parallel numerical simulation of the long time scale development of the turbulent average flow is presented. The numerical flow model uses an implicit pseudo-spectral code and k-w turbulence model, which was recently developed for the transitional flow modelling. The results compare reasonably to the experiment and demonstrate the time development of the turbulent flow field and the turbulence energy.

Liquid metal turbulent flow dynamics in a cylindrical container with free surface: experiment and numerical analysis

The liquid metal flow in inducation crucible models is known to be higly unstable and turbutlen in the regim e of medium frequecies when the elctronmagnetic skin-layer is of considerable extent. We present long term turbulent flow measurements by a permanent magnet incorporated potential difference veolocity probe in a cylindirical container filled with eutecti mlt In-Ga-SN. The parallel numerical simulation of the long time scale development of the turbulen average flow is presented. The numerical lfow model uses a pseud-spectral code and k-w turbulence model, which was recently developed for the transitional flow modelling. The result compare reasonably to the experiment and demonstrate the time development of the turbulent flow field.

Predicting the likely impact of aircraft post crash fire on aircraft evacuation using fire and evacuation simulation

The SMARTFIRE Computational Fluid Dynamics (CFD) fire field model has successfully reproduced the observed characteristics including measured temperatures, species concentrations and time to flashover for a post-crash fire experiment conducted by the FAA within their C-133 cabin test facility. In this test only one exit was open in order to provide ventilation for the developing cabin fire. In real post-crash fires, many exits are likely to be open as passangers attempt to evacuate. In this paper, the likely impacts on evacuation of a post-crash fire in which various exiting combinations are available are investigated. The fire scenario, investigated using the SMARTFIRE software, is based on the C-133 experiment but with a fully furnished cabin and with four different exit availability options. The fire data is imported into the airEXODUS evacuation simulation software and the resulting evacuations examined. The combined fire and evacuation analysis reveals that even though the aircraft configuration is predicted to comfortably satisfy the evacuation certification requirement, when fire is included, a number of casualties result, even from the certification compliant exit configuration.