Structure and dynamics of ordered water in a thick nanofilm on ionic surfaces

doi:10.1088/1674-1056/22/1/016801

Abstract Structure and dynamics of water in thick film on an ionic surface are studied by molecular dynamic simulations. We find that there is a dense monolayer of water molecules in the vicinity of the surface. Water molecules within this layer not only show an upright hydrogen-down orientation, but also an upright hydrogen-up orientation. Thus, water molecules in this layer can form hydrogen bonds with water molecules in the next layer. Therefore, the two-dimensional hydrogen bond network of the first layer is disrupted, mainly due to the O atoms in this layer, which are affected by the next layer and are unstable. Moreover, these water molecules exhibit delayed dynamic behavior with relatively long residence time compared with those bulk-like molecules in the other layers. Our study should be helpful to further understand the influence of water film thickness on the interfacial water at the solid-liquid interface.

Keywords: water nanofilm solid surface hydrogen bond molecular dynamics simulation

Received: 23 May 2012
Revised: 20 August 2012
Accepted manuscript online:

PACS:	68.03.Hj	(Liquid surface structure: measurements and simulations)
	68.08.-p	(Liquid-solid interfaces)
	68.55.jd	(Thickness)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10975175, 90923002, and 21073222), the Postdoctoral Science Foundation of China (Grant No. 20100480645), the Postdoctoral Scientific Program of Shanghai, China (Grant No. 11R21418100), and Chinese Academy of Sciences (Grant No. KJCX2-EW-N03).

Corresponding Authors: Wang Chun-Lei
E-mail: wangchunlei@sinap.ac.cn

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Ren Xiu-Ping (任秀平), Zhou Bo (周波), Li Lan-Ting (李兰婷), Wang Chun-Lei (王春雷) Structure and dynamics of ordered water in a thick nanofilm on ionic surfaces 2013 Chin. Phys. B 22 016801

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Structure and dynamics of ordered water in a thick nanofilm on ionic surfaces

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