第３部門①

[2C01-06-02] Analysis of Water Molecules and Cations Distribution in Montmorillonite Interlayer by Molecular Dynamics Simulations

*Itsuki Morimoto¹, Kazushi Kimoto¹, Katsuyuki Kawamura² (1. Okayama University, 2. Tokyo Institute of Technology)

Keywords:montmorillonite, molecular dynamics, interlayer water, interlayer cation, distribution

As an effort to establish computational methods for predicting and evaluating swelling behavior of montmorillonite, the distributions of water molecules and cations in Na- and Ca-montmorillonite interlayer were analyzed using molecular dynamics simulations. The results indicate that the coordination structure of water molecules differs depending on the type of cation and hydration state.