Figure 3: Molecular simulation results of solubility of 2D materials in water.
From: Direct exfoliation and dispersion of two-dimensional materials in pure water via temperature control
Charge density of water around (a) pristine graphene, (b) –OH functionalized graphene, (c) –COOH functionalized graphene, (d) h-BN, and (e) MoS2. The isosurface is constructed from the COSMO-solvation model. The change of surface charge is much larger in polar nanoparticles. Water distributions around (f) pristine graphene, (g) –OH functionalized graphene, (h) –COOH functionalized graphene, (i) h-BN, and (j) MoS2.
