Machine learning molecular dynamics study of hydrated kaolinite under high pressure

Kobayashi, Keita ; Yamaguchi, Akiko  ; Okumura, Masahiko   

Kaolinite is a basic clay mineral composed of alumina and silica. It is used in industries such as ceramics manufacturing and as an adsorbent for pollutants. It has been reported that kaolinite undergoes structural phase transitions and can stabilize in a hydrated state under high pressure. In this study, the material properties of kaolinite under high pressure were analyzed using machine learning molecular dynamics (MLMD). The MLMD simulations were able to reproduce the experimental data, including X-ray diffraction and infrared spectra, under high pressure. This indicates that MLMD is effective in understanding the complex behavior of minerals such as kaolinite in extreme environments.