Dynamic Behavior of Interfacial Water on Mg(OH)2 (001) Surface: A Molecular Dynamics Simulation Work

As a chemical and structural simple hydrophilic material, Mg(OH)2 exhibits great potential in water environment remediation. In this work, we use molecular dynamics (MD) simulation to investigate the distribution of water molecules on the Mg(OH)2 (001) surface as well as the dynamic behaviors of interfacial water. Even though Mg(OH)2 substrate can considerably affect the density profile of water molecules as well as the water dipole orientations, no specific adsorption sites for water can be observed on the surface of Mg(OH)2. Meanwhile, the interaction of water molecules with Mg(OH)2 substrate does not disturb the hydrogen bonds between interfacial water molecules. More interestingly, the substrate has modest effect on the dynamic behaviors of interfacial water, e.g., the residence time, hydrogen bond lifetime, and self-diffusion coefficient, which is in sharp contrast to many other hydrophilic materials.