Modeling of Nuclear Waste Forms: State-of-the-Art and Perspectives

TL;DR

This paper reviews the current state and future perspectives of atomistic modeling in nuclear waste management, highlighting successful case studies and introducing new computational insights into radionuclide incorporation in cementitious materials.

Contribution

It introduces new computational results on Sr incorporation in calcium silicate hydrate phases, advancing atomistic modeling applications in nuclear waste safety.

Findings

Atomistic simulations can investigate uranium oxidation states effectively.

Cementitious materials can retain radionuclides like 226Ra and 90Sr.

Secondary peroxide phases can incorporate actinides such as Np and Am.

Abstract

Computational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear waste repositories. Here we discuss the state-of-the-art and perspectives of atomistic modeling for nuclear waste management on a few cases of successful synergy of atomistic simulations and experiments. In particular, we discuss here: (1) the potential of atomistic simulations to investigate the uranium oxidation state in mixed valence uranium oxides and (2) the ability of cementitious barrier materials to retain radionuclides such as 226Ra and 90Sr, and of studtite/metastudtite secondary peroxide phases to incorporate actinides such as Np and Am. The new contribution we make here is the computation of the incorporation of Sr by C-S-H (calcium silicate hydrate) phases.