Fig. 4: Density functional theory-molecular dynamics simulations on the stabilization of the interphase.
From: Identification of a quasi-liquid phase at solid–liquid interface
a Snapshots of the trajectory (1, 4, 7, 10 ps) of the dynamic structure under the electrically neutral condition. The electrically neutral model contained 40 In atoms (labeled from 240 to 279) and 80 H2O molecules in a cubic box with a length of 15.31 Å. b Charge of selected In atoms as a function of time under the electrically neutral condition. These atoms are labeled in a. c Snapshots of the trajectory of the dynamic structure (1, 4, 7, 10 ps) under positively charged condition. The In atoms are labeled from 200 to 239. d Charge of the selected In atoms as a function of time under positively charged condition. These particles are labeled in c. Atom color code: red, O; white, H; Other colors, In.
