Molecular Dynamics Simulation of Structure and Dynamics Properties of Water Near an Au Nanoparticle

Classical molecular dynamics simulations were employed to investigate the structural and dynamical properties of water near an Au nanoparticle at room temperature. The simulation results showed that a well-defined multilayered structure of water was formed close to the surface of the Au nanoparticle and the orientation of water molecules in the interfacial region changed gradually from the random arrangement to the ordered arrangement with the reduction in the radial distance. By analyzing the mean square displacement and Occupation time distribution in different water layers, we found that water molecules in the first and second layers display very low diffusivity. whereas water molecules in the third and fourth layers could migrate from the interfacial region to the bulk region at short time. Additionally. the average number of hydrogen bonds per water Molecule in the interfacial region was higher than that in the bulk phase.