Molecular dynamics simulation of inhibition mechanism of 3,5-dibromo salicylaldehyde Schiff's base

In the initial of adsorbed configuration, the inhibitor molecules are oriented vertically attached on the metal surface as shown in Fig. 2. After the simulation, the result shows that the existence of water molecules have a great influence on Schiff base inhibitor molecules, according to movement of surrounding water molecules, they occur a slight vibrations. When the inhibitor molecules continue move to the bottom of the solvent layer, they interact with water molecules, the inhibitor molecules continue tilt slowly until parallel to metal surface (Fig. 8).