[3H08-10] Machine Learning 2

3:00 PM - 3:15 PM JST(6:00 AM - 6:15 AM UTC)

[3H09] Analysis of Clay Minerals-Water Molecules Interactions Using Machine Learning Molecular Dynamics

*Masahiko Okumura¹, Akiko Yamaguchi¹, Keita Kobayashi¹ (1. JAEA)

Keywords:

Machine Learning,Molecular Dyanmics,Clay Minerals

Clay minerals are important materials that act as a population barrier for radionuclides in the geological disposal of high-level radioactive waste. In order to understand the details of the interaction between clay minerals and radionuclides, large-scale classical molecular dynamics simulation studies are being actively conducted. However, the accuracy of these studies needs to be verified. In this study, we report on the results of our analysis of the interaction between clay minerals and water molecules using the machine learning potentials we have developed.