Fig. 6: Illustration and analysis of the electrolyte/solid interface system of the anatase TiO2 (101) surface and NaCl in water solution.
From: Machine learning of charges and long-range interactions from energies and forces
a A representative snapshot of the anatase TiO2 (101) surface and NaCl in water solution, randomly selected from the training set. Atom colors are as follows: H (white), O (red), Na (purple), Cl (green), and Ti (gray). b, c Plane-averaged ion density ρ (b) and predicted latent Ewald summation (LES) charges q on atoms (c) along the z-direction (normal to the surface) for the TiO2-NaCl solution interface obtained from short-range (SR) and long-range (LR) machine learning interatomic potential MD simulations at 600 K.
