Presentation Information

11:00 AM - 11:15 AM JST(2:00 AM - 2:15 AM UTC)

[3C06]Difference in the diffusion behavior of cesium and sodium ions in the interlayer space of montmorillonite using classical molecular dynamics simulations

*Atsuki Hiraguchi¹, Xiaojin Zheng², Thomas R. Underwood³, Keita Kobayashi¹, Akiko Yamaguchi¹, Mitsuhiro Itakura¹, Masahiko Machida¹, Kevin M. Rosso³, Ian C. Bourg², Masahiko Okumura¹ (1. JAEA, 2. Princeton Univ., 3. PNNL)

Keywords:

Molecular dynamics simulation,Clay mineral,Radioactive cesium

In order to evaluate the long-term safety of geological disposal of high-level radioactive waste, it is necessary to understand the migration behavior of radionuclides in clay minerals used as buffer materials. In this study, the difference in the diffusion behavior of cesium and sodium ions in Na-montmorillonite is analyzed by evaluating the free energy using classical molecular dynamics simulations.

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