Modelling of glasses as nuclear waste forms

该提案解决了迫切需要找到合适的方法来安全地封装核废料的问题。这是为了使核工业可持续发展所必需的，也是出于环境原因所必需的，因为已经积累了大量的遗留废物。我们将新型玻璃建模为封装基质，并进行最先进的分子动力学模拟，以了解玻璃的稳定性及其对核废料长期封装的适用性。我们计算了几个重要的性质，包括新的玻璃组合物的晶化和相分离的激活能以及结构。我们比较我们的结果与我们的美国合作伙伴进行的结构和热力学实验。这将使我们能够在微观水平上对控制玻璃稳定性的因素进行原子级理解，并预测其长期性能。

This proposal addresses the pressing need to find suitable methods to safely encapsulate nuclear waste. This is required in order to make the nuclear industry sustainable and is also necessary for the environmental reasons due to large amount of legacy waste already accumulated. We model new types of glasses as encapsulation matrices and perform state-of-the-art molecular dynamics simulations to understand the stability of glasses and their suitability for long-term encapsulation of nuclear waste. We calculate several important properties of novel glass compositions including the activation energy for crystallization and phase separation as well as structure. We compare our results with the structural and thermodynamic experiments performed by our US partners. This will enable us to gain atomistic understanding of what governs stability of glasses at the microscopic level and predict their long-term performance.