New Approach for Predicting the Long-Term Behavior of Bentonite: The Unified Method of Molecular Dynamics and Homogenization Analysis

Abstract

ABSTRACTFor predicting the long-term behavior of bentonite, we present a new and unified simulation procedure of Molecular Dynamics Method (MD) and Homogenization Analysis (HA). The MD is applied to establish molecular-scale bentonite properties and the HA is introduced to extrapolate the molecular model to the bulk-scale continuum model.