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

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.

Computer modelling of human behaviour in aircraft fire accidents

The mathematical simulation of the evacuation process has a wide and largely untapped scope of application within the aircraft industry. The function of the mathematical model is to provide insight into complex behaviour by allowing designers, legislators, and investigators to ask ‘what if’ questions. Such a model, EXODUS, is currently under development, and this paper describes its evolution and potential applications. EXODUS is an egress model designed to simulate the evacuation of large numbers of individuals from an enclosure, such as an aircraft. The model tracks the trajectory of each individual as they make their way out of the enclosure or are overcome by fire hazards, such as heat and toxic gases. The software is expert system-based, the progressive motion and behaviour of each individual being determined by a set of heuristics or rules. EXODUS comprises five core interacting components: (i) the Movement Submodel — controls the physical movement of individual passengers from their current position to the most suitable neighbouring location; (ii) the Behaviour Submodel — determines an individual's response to the current prevailing situation; (iii) the Passenger Submodel — describes an individual as a collection of 22 defining attributes and variables; (iv) the Hazard Submodel — controls the atmospheric and physical environment; and (v) the Toxicity Submodel — determines the effects on an individual exposed to the fire products, heat, and narcotic gases through the Fractional Effective Dose calculations. These components are briefly described and their capabilities and limitations are demonstrated through comparison with experimental data and several hypothetical evacuation scenarios.

A multi-scale atomistic-continuum modelling of crack propagation in a two-dimensional macroscopic plate

A novel multi-scale seamless model of brittle-crack propagation is proposed and applied to the simulation of fracture growth in a two-dimensional Ag plate with macroscopic dimensions. The model represents the crack propagation at the macroscopic scale as the drift-diffusion motion of the crack tip alone. The diffusive motion is associated with the crack-tip coordinates in the position space, and reflects the oscillations observed in the crack velocity following its critical value. The model couples the crack dynamics at the macroscales and nanoscales via an intermediate mesoscale continuum. The finite-element method is employed to make the transition from the macroscale to the nanoscale by computing the continuum-based displacements of the atoms at the boundary of an atomic lattice embedded within the plate and surrounding the tip. Molecular dynamics (MD) simulation then drives the crack tip forward, producing the tip critical velocity and its diffusion constant. These are then used in the Ito stochastic calculus to make the reverse transition from the nanoscale back to the macroscale. The MD-level modelling is based on the use of a many-body potential. The model successfully reproduces the crack-velocity oscillations, roughening transitions of the crack surfaces, as well as the macroscopic crack trajectory. The implications for a 3-D modelling are discussed.

Multiscale numerical modelling of crack propagation in two-dimensional metal plate

A novel multiscale model of brittle crack propagation in an Ag plate with macroscopic dimensions has been developed. The model represents crack propagation as stochastic drift-diffusion motion of the crack tip atom through the material, and couples the dynamics across three different length scales. It integrates the nanomechanics of bond rupture at the crack tip with the displacement and stress field equations of continuum based fracture theories. The finite element method is employed to obtain the continuum based displacement and stress fields over the macroscopic plate, and these are then used to drive the crack tip forward at the atomic level using the molecular dynamics simulation method based on many-body interatomic potentials. The linkage from the nanoscopic scale back to the macroscopic scale is established via the Ito stochastic calculus, the stochastic differential equation of which advances the tip to a new position on the macroscopic scale using the crack velocity and diffusion constant obtained on the nanoscale. Well known crack characteristics, such as the roughening transitions of the crack surfaces, crack velocity oscillations, as well as the macroscopic crack trajectories, are obtained.

The numerical simulation of aircraft evacuation and its application to aircraft design and certification

Computer based mathematical models describing the aircraft evacuation process have a vital role to play in the design and development of safer aircraft, in the implementation of safer and more rigorous certification criteria and in cabin crew training and post mortuum accident investigation. As the risk of personal injury and costs involved in performing large-scale evacuation experiments for the next generation `Ultra High Capacity Aircraft' (UHCA) are expected to be high, the development and use of these evacuation modelling tools may become essential if these aircraft are to prove a viable reality. This paper describes the capabilities and limitations of the airEXODUS evacuation model and some attempts at validation, including its successful application to the prediction of a recent certification trial, prior to the actual trial taking place, is described. Also described is a newly defined parameter known as OPS which can be used as a measure of evacuation trial optimality. In addition, sample evacuation simulations in the presence of fire atmospheres are described.

The numerical simulation of aircraft evacuation and its application to aircraft design and certification

Computer based mathematical models describing the aircraft evacuation process have a vital role to play in the design and development of safer aircraft, the implementation of safer and more rigorous certification criteria, in cabin crew training and post-mortem accident investigation. As the risk of personal injury and the costs involved in performing large-scale evacuation experiments for the next generation ultra high capacity aircraft (UHCA) are expected to be high, the development and use of these evacuation modelling tools may become essential if these aircraft are to prove a viable reality. This paper describes the capabilities and limitations of the airEXODUS evacuation model and some attempts at validation, including its successful application to the prediction of a recent certification trial, prior to the actual trial taking place. Also described is a newly defined performance parameter known as OPS that can be used as a measure of evacuation trial optimality. In addition, sample evacuation simulations in the presence of fire atmospheres are described.

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.

A review of the methodologies used in the computer simulation of evacuation from the built environment

Computer based analysis of evacuation can be performed using one of three different approaches, namely optimisation, simulation or risk assessment. Furthermore, within each approach different means of representing the enclosure, the population, and the behaviour of the population are possible. The myriad of approaches which are available has led to the development of some 22 different evacuation models. This article attempts to describe each of the modelling approaches adopted and critically review the inherent capabilities of each approach. The review is based on available published literature.

The numerical simulation of the noncharring pyrolysis process and fire development within a compartment

A pyrolysis model for noncharring solid fuels is presented in this paper. Model predictions are compared with experimental data for the mass loss rates of polymethylmethacrylate (PMMA) and very good agreement is achieved. Using a three-dimensional CFD environment, the pyrolysis model is then coupled with a gas-phase combustion model and a thermal radiation model to simulate fire development within a small compartment. 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 post-flashover linear correlation with constant of proportionality 0.38 kg/sm5=2. The simulation results also suggest that the model is capable of predicting the onset of "flashover" and "post-flashover" type behaviour within the fire compartment.

Fire field modelling using the SMARTFIRE automated dynamic solution control environment

SMARTFIRE is a fire field model based on an open architecture integrated CFD code and knowledge-based system. It makes use of the expert system to assist the user in setting up the problem specification and new computational techniques such as Group Solvers to reduce the computational effort involved in solving the equations. This paper concentrates on recent research into the use of artificial intelligence techniques to assist in dynamic solution control of fire scenarios being simulated using fire field modelling techniques. This is designed to improve the convergence capabilities of the software while further decreasing the computational overheads. The technique automatically controls solver relaxations using an integrated production rule engine with a blackboard to monitor and implement the required control changes during solution processing. Initial results for a two-dimensional fire simulation are presented that demonstrate the potential for considerable savings in simulation run-times when compared with control sets from various sources. Furthermore, the results demonstrate enhanced solution reliability due to obtaining acceptable convergence within each time step unlike some of the comparison simulations.

A review of the methodologies used in evacuation modelling

Computer based analysis of evacuation can be performed using one of three different approaches, namely optimization, simulation and risk assessment. Furthermore, within each approach different means of representing the enclosure, the population and the behaviour of the population are possible. The myriad of approaches that are available has led to the development of some 22 different evacuation models. This review attempts to describe each of the modelling approaches adopted and critically review the inherent capabilities of each approach. The review is based on available published literature.