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Figure 1

From: Molecular Simulation of MoS2 Exfoliation

Figure 1

Initial configuration of the shock-induced exfoliation simulation and formation of ice VII motif. (a) Shows the initial setup of the exfoliation simulation. Bulk MoS2 is represented by pink (Mo) and yellow (S) sheets. MoS2 is immersed in a solvent, consisting of water and IPA molecules (1:1 ratio by weight). For clarity, only 2% of the solvent molecules (Oxygen: red, Carbon: cyan, Hydrogen: white) are shown in the lower half of the MD box. The solvent contains a nanobubble of radius R = 4.7 nm. The stand-off parameter, d/R = 1.14, where d is the distance between the bubble center and the closest MoS2 surface. (b) Shows the radial distribution function for oxygen-oxygen in water (red) and oxygen in water and the center of mass of IPA (blue). (c) Shows one water molecule with 8 nearest neighbors. Six of them are H2O and two are IPA molecules.

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