[3H11-13] Development and Application of Simulation Method

4:05 PM - 4:20 PM JST(7:05 AM - 7:20 AM UTC)

[3H13] Estimation of free energy landscapes of cesium adsorption/diffusion in clay minerals-water systems using classical molecular dynamics simulation

*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 clarify and model the migration behavior of radionuclides in clay minerals used as buffer material on a molecular scale. In this study, we perform classical molecular dynamics simulations in clay minerals-water systems and evaluate free-energy profiles of clay minerals to clarify and model the diffusion behavior of cesium on a molecular scale.