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

在这个项目中，原子模拟将用于研究SNMs中的吸附和解吸。已经有大量的PuO2， UO2， U3O8的建模研究。因此，该项目将研究氯、H2和N2气体的影响，其中热力学稳定性、氧化态变化和电子性质（如带隙）将被研究。这将扩展到表面研究，其中将调查常见的低指数表面。特别是Cl-， Cl2和H+， OH- N2， N3+和H2O在这些表面上的吸附和解吸机理的能量学。结果将有助于理解材料在储存过程中的稳定性和snm性质的变化。为了将建模与实验联系起来，已经与伯明翰建立了一个联系，以便让学生进行一些实验研究，特别是氯对非活动模型系统的影响。

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.