The behavior of water molecules nanoconfined between parallel Au plates

Yng Ching Wu, Jenn Sen Lin, Shin Pon Ju, Wen Jay Lee, Yong Sheng Lin, Chi Chuan Hwang

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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 Å 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 Å 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, nHB, with increasing distance from the bottom Au plate with different lattice structures. The distributions of nHB between the Au plates with different lattice structures are significant different.

Original languageEnglish
Pages (from-to)359-364
Number of pages6
JournalComputational Materials Science
Issue number2
Publication statusPublished - 2007 Apr

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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