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

Hiraguchi, Atsuki; Zheng, X.*; Underwood, T. R.*; Kobayashi, Keita ; Yamaguchi, Akiko  ; Itakura, Mitsuhiro  ; Machida, Masahiko  ; Rosso, K. M.*; Bourg, I. C.*; Okumura, Masahiko   

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.