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

研究成果: Article同行評審

6 引文 斯高帕斯(Scopus)

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 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.

原文English
頁(從 - 到)359-364
頁數6
期刊Computational Materials Science
39
發行號2
DOIs
出版狀態Published - 2007 4月

All Science Journal Classification (ASJC) codes

  • 一般電腦科學
  • 一般化學
  • 一般材料科學
  • 材料力學
  • 一般物理與天文學
  • 計算數學

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