The behavior of water molecules nanoconfined between parallel Au plates

摘要

Molecular dynamics simulation is utilized to investigate the behavior of water molecules confined between two Au plates with three different lattice structures, (1 0 0), (1 1 0) and (1 1 1) for 10.2 angstrom gap size. The simulation results indicate that the arrangements of the water molecules are dependent on Au plate surface structures. Owing to insufficient space between the two plates, a gap size of 10.2 angstrom supports 3 layers of water molecular. The adsorption of the plate creates flat water layers in the proximity of each plate surface for (1 0 0) and (1 1 1) cases, but wave-like water layer for Au (1 1 0) plate. The absorbed water layer is the most close to plate surface for (1 1 0) lattice structure. In the central area of the gap, most water molecules lie flat between (1 0 0) or (1 1 1) plates, but arrange randomly orientation for (1 1 0) case. Moreover, the variation in the average number of H-bonds per water molecule, n(HB), with increasing distance from the bottom Au plate with different lattice structures. The distributions of n(HB) between the Au plates with different lattice structures are significant different. (c) 2006 Elsevier B.V. All rights reserved.