Molecular Structural Transformation of 2:1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method
Figure 2
Relaxation behavior of the dehydrated mica bearing an octahedral layer charge of +2e under zero normal pressure. Only the cell size change is allowed. The initial interlayer spacing = 9.5 Å. (a) Evolution of the average unbalanced forces per atom. (b) Evolution of the average momentum per atom. (c) Evolution of the atomic level internal stress tensor. (d) Evolution of the simulation cell tensor indicating cell size changes.
