Figure 6
From: Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering
Snapshots represent configurations at different stages of simulations as described in the text: initial configuration of nanoparticles and water (A), after initial NVT simulation (B), and after initial NPT simulation (C). Water molecules are presented by red-white wireframes. Nanoparticles are illustrated by different isosurfaces representing the van der Waals radii of perimeter atoms. A schematic shows a slab region (blue) of 10 Å thickness in the z direction that we used to study the water expulsion from the simulated system during compression (D).
