Unified molecular dynamics/homogenization analysis for water fow in bentonite

摘要

The purpose of this paper is to identify physical reasons why water flow is strongly restricted in bentonite clay.Our means is a simulation procedure coupling the molecular dynamics method (MD) with the homogenization analysis (HA).We call this the unified MD/HA method,originally developed for analyzing the behavior of micro-inhomogeneous materials (Kawamura et al.~1).In this method MD is used for defining micro-scale material properties.and HA is introduced to extrapolate the microscopically inhomogeneous continuum model to be bulk-scale continuum model.