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

在本计画中，将利用原子模拟来研究SNMs的吸附与脱附。已经对散装的PuO 2、UO 2、U3 O 8进行了广泛的模拟研究。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，氧化态变化和电子特性，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 ~-、Cl ~ 2和H ~+、OH ~-、N ~ 2、N ~（3+）和H ~ 2 O在这些表面上的吸附和脱附机理的能量学。这些结果将有助于理解储存期间材料的稳定性和SNM特性的变化。为了将建模与实验联系起来，与伯明翰建立了联系，以便让学生进行一些实验研究，特别是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.