Adsorption mechanism of water molecules surrounding Au nanoparticles of different sizes

Molecular dynamic simulation is used to investigate the adsorption mechanism of water molecules surrounding Au nanoparticles with different sizes. Our results show that the adsorption mechanism of the water molecules in the first water shell will be influenced by the size of the Au nanoparticle. For the larger Au nanoparticles, the hydrogen bonding of water molecules adsorbed on the surface of the Au nanoparticles are arranged in a two-dimensional structure, while those adsorbed on the edge of the surface of the Au nanoparticles are arranged in a three-dimensional structure. However, in the case of the smallest Au nanoparticle, the hydrogen bonding of the water molecules on the first adsorbed layer are arranged only in a three-dimensional structure. The arrangement of the water molecules in the first water shell can be determined by orientation order parameter. The water molecules that adsorb on the larger Au nanoparticles tend to arrange in an irregular arrangement, while those adsorbed on the smallest Au nanoparticle tend to arrange a regular arrangement. Interestingly, the water molecules adsorbed on the smallest nanoparticle are arranged in a bulklike structure in the first shell.