Chemistry Commons^™

Vertical Ionization Energies From The Average Local Electron Energy Function, Amer Marwan El-Samman

Electronic Thesis and Dissertation Repository

It is a non-intuitive but well-established fact that the first and higher vertical ionization energies (VIE) of any N-electron system are encoded in the system's ground-state electronic wave function. This makes it possible to compute VIEs of any atom or molecule from its ground-state wave function directly, without performing calculations on the (N-1)-electron states. In practice, VIEs can be extracted from the wave function by using the (extended) Koopmans' theorem or by taking the asymptotic limit of certain wave-function-based quantities such as the ratio of kinetic energy density to the electron density. However, when the wave function is expanded in …

The Electrochemistry Of Hydrogen Peroxide On Uranium Dioxide And The Modelling Of Used Nuclear Fuel Corrosion Under Permanent Disposal Conditions, Linda Wu

Electronic Thesis and Dissertation Repository

This thesis reports a series of investigations examining the corrosion process of used nuclear fuel under permanent disposal conditions. The motivation of the project is that the safety assessment of deep geological disposal of spent nuclear fuel requires a fundamental understanding of the processes controlling fuel corrosion which could lead to the release of radionuclides to the geosphere from a failed container.

One primary objective of this project was to develop a computational model in order to simulate fuel corrosion under the disposal conditions. A series of simulations based on COMSOL were designed and developed to determine the influence of …