Insight of molecular simulation to better assess deformation and failure of clay-rich rocks in compression and extension

Clay minerals constituent an essential component of clayey rocks. Macroscopic mechanical behaviors those rocks can be significantly driven by local deformation and failure processes clay minerals. In this study, the behavior Montmorillonite (MMT) crystal at atomistic scale is investigated using molecular dynamics (MD) simulations. accordance with macroscopic laboratory tests, both triaxial compression extension constant mean stress are considered. A series MD simulations performed for these two loading paths different values respectively applied in parallel perpendicular directions to layers. It found that MMT exhibits a clear dissymmetry between tension, strong anisotropy along orientations important dependency on stress. The inter-layer space collapse atomic sheet bending mechanisms structure. results issued from provide microscopic insight into clay-rich