Computational Studies of Gas Adsorption in Special Nuclear Materials (SNMs).

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In this project, atomistic simulations will be used to examine the adsorption and desorption in SNMs. There arealready extensive modelling studies of bulk PuO2, UO2, U3O8. Thus, the project will study the effect of Chlorine,H2, and N2 gas in bulk, where thermodynamic stability, oxidation state changes and electronic properties such asband gaps will be investigated. This will be expanded to surface studies, where common low index surfaces will be investigated. In particular the energetics of adsorption and desorption mechanisms of Cl- , Cl2 and H+, OH- N2, N3+, and H2O on these surfaces. The results will resolve understanding of material stability during storage and changes in SNMs properties. In order to link the modelling with experiment, a link has been set up with Birmingham in order to allow the student to perform some experimental studies, in particular into the influence ofCl on non-active model systems.