DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes

Structures of the [M(bpy)(3)](2+) complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy)(3) ](2+) which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the E-1 MLCT excited state. (C) 2008 Elsevier B.V. All rights reserved.

The airEXODUS evacuation model and its application to evacuation certification, crew training and accident investigation.

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, cabin crew training and in 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. In this paper the capabilities and limitations of the airEXODUS evacuation model are described. 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. Finally, the data requiremnets of the airEXODUS evacuation model is discussed along with several projects currently underway at the the Univesity of Greenwich designed to obtain this data. Included in this discussion is a description of the AASK - Aircraft Accident Statistics and Knowledge - data base which contains detailed information from aircraft accident survivors.

The airEXODUS evacuation model and its application to aircraft safety

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 full-scale certification trials are high, the development and use of these evacuation modelling tools are essential. Furthermore, evacuation models provide insight into the evacuation process that is impossible to derive from a single certification trial. The airEXODUS evacuation model has been under development since 1989 with support from the UK CAA and the aviation industry. In addition to describing the capabilities of the airEXODUS evacuation model, this paper describes the findings of a recent CAA project aimed at investigating model accuracy in predicting past certification trials. Furthermore, airEXODUS is used to examine issues related to the Blended Wing Body (BWB) and Very Large Transport Aircraft (VLTA). These radical new aircraft concepts pose considerable challenges to designers, operators and certification authorities. BWB concepts involving one or two decks with possibly four or more aisles offer even greater challenges. Can the largest exits currently available cope with passenger flow arising from four or five aisles? Do we need to consider new concepts in exit design? Should the main aisle be made wider to accommodate more passengers? In this paper we discuss various issues evacuation related issues associated VLTA and BWB aircraft and demonstrate how computer based evacuation models can be used to investigage these issues through examination of aisle/exit configurations for BWB cabin layouts.

Use of a coupled mechanical-acoustic computational model to identify failure mechanisms in paper production

In this paper, a couple mechanical-acoustic system of equations is solved to determine the relationship between emitted sound and damage mechanisims in paper under controlled stress conditions. The simple classical expression describing the frequency of a plucked string to its material properties is used to generate a numberical representation of the microscopic structue of the paper, and the resulting numerical model is then used to simulate the vibration of a range of simple fibre structures when undergoing two distinct types of damange mechanisms: (a)fibre/fibre bond failure, (b) fibre failure. The numercial results are analysed to determine whether there is any detectable systematic difference between the resulting acoustic emissions of the two damage processes. Fourier techniques are then used to compare th computeed results against experimental measurements. Distinct frequency components identifying each type of damage are shown to exist, and in this respect theory and experiments show good correspondece. Hence, it is shown, that althrough the mathematical model represents a grossly-simplified view of the complex structure of the paper, it nevertheless provides a good understanding of the underlying micro-mechanisms characterising its proeperties as a stress-resisting structure. Use of the model and acoompanying software will enable operators to identify approaching failure conditions in the continuous production of paper from emitted sound signals and take preventative action.

The development of dynamic CFD model of the magnetic semi-levitation of liquid metals

In the casting of reactive metals, such as titanium alloys, contamination can be prevented if there is no contact between the hot liquid metal and solid crucible. This can be achieved by containing the liquid metal by means of high frequency AC magnetic field. A water cooled current-carrying coil, surrounding the metal can then provide the required Lorentz forces, and at the same time the current induced in the metal can provide the heating required to melt it. This ‘attractive’ processing solution has however many problems, the most serious being that of the control and containment of the liquid metal envelope, which requires a balance of the gravity and induced inertia forces on the one side, and the containing Lorentz and surface tension forces on the other. To model this process requires a fully coupled dyna ic solution of the flow fields, magnetic field and heat transfer/melding process to account for. A simplified solution has been published previously providing quasi-static solutions only, by taking the irrotational ‘magnetic pressure’ term of the Lorentz force into account. The authors remedy this deficiency by modelling the full problem using CFD techniques. The salient features of these techniques are included in this paper, as space allows.