Properties of molecules in tunnel junctions

Molecular tunnel junctions involve studying the behaviour of a single molecule sandwiched between metal leads. When a molecule makes contact with electrodes, it becomes open to the environment which can heavily influence its properties, such as electronegativity and electron transport. While the most common computational approaches remain to be single particle approximations, in this thesis it is shown that a more explicit treatment of electron interactions can be required. By studying an open atomic chain junction, it is found that including electron correlations corrects the strong lead-molecule interaction seen by the ΔSCF approximation, and has an impact on junction I − V properties. The need for an accurate description of electronegativity is highlighted by studying a correlated model of hexatriene-di-thiol with a systematically varied correlation parameter and comparing the results to various electronic structure treatments. The results indicating an overestimation of the band gap and underestimation of charge transfer in the Hartree-Fock regime is equivalent to not treating electron-electron correlations. While in the opposite limit, over-compensating for electron-electron interaction leads to underestimated band gap and too high an electron current as seen in DFT/LDA treatment. It is emphasised in this thesis that correcting electronegativity is equivalent to maximising the overlap of the approximate density matrix to the exact reduced density matrix found at the exact many-body solution. In this work, the complex absorbing potential (CAP) formalism which allows for the inclusion metal electrodes into explicit wavefunction many-body formalisms is further developed. The CAP methodology is applied to study the electron state lifetimes and shifts as the junction is made open.

Estimating the flow rate capacity of an overturned rail carriage end exit in the presence of smoke

While incidents requiring the rapid egress of passengers from trains are infrequent, perhaps the most challenging scenario for passengers involves the evacuation from an overturned carriage subjected to fire. In this paper we attempt to estimate the flow rate capacity of an overturned rail carriage end exit. This was achieved through two full-scale evacuation experiments, in one of which the participants were subjected to non-toxic smoke. The experiments were conducted as part of a pilot study into evacuation from rail carriages. In reviewing the experimental results, it should be noted that only a single run of each trial was undertaken with a limited — though varied — population. As a result it is not possible to test the statistical significance of the evacuation times quoted and so the results should be treated as indicative rather than definitive. The carriage used in the experiments was a standard class Mark IID which, while an old carriage design, shares many features with those carriages commonly found on the British rail network. In the evacuation involving smoke, the carriage end exit was found to achieve an average flow rate capacity of approximately 5.0 persons/min. The average flow rate capacity of the exit without smoke was found to be approximately 9.2 persons/min. It was noted that the presence of smoke tended to reduce significantly the exit flow rate. Due to the nature of the experimental conditions, these flow rates are considered optimistic. Finally, the authors make several recommendations for improving survivability in rail accidents. Copyright © 2000 John Wiley & Sons, Ltd.

Computational fire engineering - do we have what we need?

This presentation will attempt to address the issue of whether the engineering design community has the knowledge, data and tool sets required to undertake advanced evacuation analysis. In discussing this issue I want to draw on examples not only from the building industry but more widely from where ever people come into contact with an environment fashioned by man. Prescriptive design regulations the world over suggest that if we follow a particular set of essentially configurational regulations concerning travel distances, number of exits, exit widths, etc it should be possible to evacuate a structure within a pre-defined acceptable amount of time. In the U.K. for public buildings this turns out to be 2.5 minutes, internationally in the aviation industry this is 90 seconds, in the UK rail industry this is 90 seconds and the international standard adopted by the maritime industry is 60 minutes. The difficulties and short comings of this approach are well known and so I will not repeat them here, save to say that this approach is usually littered with “magic numbers” that do not stand up to scrutiny. As we are focusing on human behaviour issues, it is also worth noting that more generally, the approach fails to take into account how people actually behave, preferring to adopt an engineer’s view of what people should do in order to make their design work. Examples of the failure of this approach are legion and include the; Manchester Boeing 737 fire, Kings Cross underground station fire, Piper Alpha oil platform explosion, Ladbroke Grove Rail crash and fire, Mont Blanc tunnel fire, Scandinavian Star ferry fire and the Station Nightclub fire.

A study of modelling approaches for rail vehicle collision behaviour

A rigid wall model has been used widely in the numerical simulation of rail vehicle impacts. Finite element impact modelling of rail vehicles is generally based on a half-width and full-length or half-length structure, depending on the symmetry. The structure and components of rail vehicles are normally designed to cope with proof loading to ensure adequate ride performance. In this paper, the authors present a study of a rail vehicle with driving cab focused on improving the modelling approach and exploring the intrinsic structural weaknesses to enhance its crashworthiness. The underpinning research used finite element analysis and compared the behaviour of the rail vehicle in different impact scenarios. It was found that the simulation of a rigid wall impact can mask structural weaknesses; that even a completely symmetrical impact may lead to an asymmetrical result; that downward bending is an intrinsic weakness of conventional rail vehicles and that a rigid part of the vehicle structure, such as the body bolster, may cause uncoordinated deformation and shear fracture between the vehicle sections. These findings have significance for impact simulation, the full-scale testing of rail vehicles and rail vehicle design in general.

Analysis of crush behaviours of a rail cab car and structural modifications for improved crashworthiness

In this paper, the authors present a crashworthiness assessment and suggestions for modification of a conventionally designed rail vehicle with a driving cab (cab car). The analytical approach, based on numerical analysis, consisted of two stages. Firstly, the crashworthiness of the cab car was assessed by simulating a collision between the cab car and a rigid wall. Then, after analysing structural weaknesses, the design of the cab car was modified and simulated again in the same scenario. It was found that downward bending is an intrinsic weakness in conventional rail vehicles and that jackknifing is a main form of failures in conventional rail vehicle components. The cab car, as modified by the authors, overcomes the original weaknesses and shows the desired progressive collapse behaviour in simulation. The conclusions have general relevance for other studies but more importantly, point to the need for a rethink of some aspects of rail vehicle design.

An introduction to China's rail transport Part 1: History, present and future of China's railways

In this paper an introduction is given to the history, current situation and future plans of China's railway industry. The history of China's railway is divided into four development phases: the phase in Imperial China, the phase in the Republic of China and the phases before and after the economic rejuvenation of the People's Republic of China. An introduction to the current situation and future plans includes the major projects under construction and development trends of China's railways. The environment of China's railways is also presented. This is the first of two papers on the railway scene in China.

An introduction to China's rail transport Part 2: Urban rail transit systems, highway transport and the reform of China's railways

In this paper, an introduction is provided to some of the components of China's transport system. The authors include the urban rail transit systems, the highway transport systems and its competition for China's railways and the reform of China's railway industry. This is the second of two papers on the situation of rail transport in China.

Modelling collisions of rail vehicles with deformable objects

This study utilized the latest computing techniques to analyze the driver's cab of a railroad vehicle colliding with deformable objects. It explored the differences between a collision with a deformable object and a collision with a rigid object. It also examined the differences between a collision with a large simple shaped object and a collision with a life-like object. Tools of analysis included vehicle dynamics analysis and finite element analysis.

Analysis of the structural characteristics of an intermediate rail vehicle and their effect on vehicle crash performance

In the current paper, the authors present an analysis of the structural characteristics of an intermediate rail vehicle and their effects on crash performance of the vehicle. Theirs is a simulation based analysis involving four stages. First, the crashworthiness of the vehicle is assessed by simulating an impact of the vehicle with a rigid wall. Second, the structural characteristics of the vehicle are analysed based on the structural behaviour during this impact and then the structure is modified. Third, the modified vehicle is tested again in the same impact scenario with a rigid wall. Finally, the modified vehicle is subjected to a modelled head-on impact which mirrors the real-life impact interface between two intermediate vehicles in a train impact. The emphasis of the current study is on the structural characteristics of the intermediate vehicle and the differences compared to an impact of a leading vehicle. The study shows that, similar to a leading vehicle, bending, or jackknifing is a main form of failure in this conventionally designed intermediate vehicle. It has also been found that the location of the door openings creates a major difference in the behaviour of an intermediate vehicle. It causes instability of the vehicle in the door area and leads to high stresses at the joint of the end beam with the solebar and shear stresses at the joint of the inner pillar with the cantrail. Apart from this, the shapes of the vehicle ends and impact interfaces are also different and have an effect on the crash performance of the vehicles. The simulation results allow the identification of the structural characteristics and show the effectiveness of relevant modifications. The conclusions have general relevance for the crashworthiness of rail vehicle design

Atomic excitation during recollision-free ultrafast multi-electron tunnel ionization

Modern intense ultrafast pulsed lasers generate an electric field of sufficient strength to permit tunnel ionization of the valence electrons in atoms(1). This process is usually treated as a rapid succession of isolated events, in which the states of the remaining electrons are neglected(2). Such electronic interactions are predicted to be weak, the exception being recollision excitation and ionization caused by linearly polarized radiation(3). In contrast, it has recently been suggested that intense field ionization may be accompanied by a two-stage 'shake-up' reaction(4). Here we report a unique combination of experimental techniques(5-8) that allows us to accurately measure the tunnel ionization probability for argon exposed to 50-fs laser pulses. Most significantly for the current study, this measurement is independent of the optical focal geometry(7,8), equivalent to a homogenous electric field. Furthermore, circularly polarized radiation negates recollision. The present measurements indicate that tunnel ionization results in simultaneous excitation of one or more remaining electrons through shake-up(9). From an atomic physics standpoint, it may be possible to induce ionization from specific states, and will influence the development of coherent attosecond extreme-ultraviolet-radiation sources(10). Such pulses have vital scientific and economic potential in areas such as high-resolution imaging of in vivo cells and nanoscale extreme-ultraviolet lithography.

On the recollision-free excitation of krypton during ultrafast multi-electron tunnel ionization

The probability of multiple ionization of krypton by 50 femtosecond circularly polarized laser pulses, independent of the optical focal geometry, has been obtained for the first time. The excellent agreement over the intensity range 100 TW cm-2 to 100 PW cm-2 with the recent predictions of Kornev et al (2003 Phys. Rev. A 68 043414) provides the first experimental confirmation that non-recollisional electronic excitation can occur in strong-field ionization. This is particularly true for higher stages of ionization, when the laser intensity exceeds 10 PW cm-2 as the energetic departure of the ionized electron(s) diabatically distorts the wavefunctions of the bound electrons. By scaling the probability of ionization by the focal volume, we discuss why this mechanism was not apparent in previous studies.