Rheology and Structure of Model Smectite Clay: Insights From Molecular Dynamics

Abstract

AbstractThe low frictional strength of smectite minerals, such as montmorillonite, is thought to play a critical role in controlling the rheology and the stability of clay‐rich faults. In this study, we perform molecular dynamics simulations on a model clay system. Clay platelets are simplified as oblate ellipsoids interacting via the Gay‐Berne potential. We study the rheology and structural development during shear in this model system, which is sheared at constant strain rates for 10 strains after compression and equilibrium. We find that the system exhibits velocity‐strengthening behavior over a range of normal stresses from 1.68 to 56.18 MPa and a range of strain rates from 6.93 × 105 to 6.93 × 108/s. The relationship between shear stress and strain rate follows the Herschel‐Bulkley model. Shear localization is observed at lower strain rates despite the velocity‐strengthening friction, while homogeneous shear is realized at higher strain rates. The structure change due to shear is analyzed from various aspects: the porosity, particle orientation, velocity profile, and the parallel radial distribution function. We find that particle rearrangement and compaction dominate at the early stage of shear when the shear stress increases. The shear band starts to form in the later stage as the shear stress decreases and relaxes to a steady‐state value. The structural development at low strain rates is similar to previous experimental observations. The stacking structure is reduced during shear and restores logarithmically with time in the rest period.