Nuclear Science and Techniques ›› 2014, Vol. 25 ›› Issue (2):
• NUCLEAR PHYSICS AND INTERDISCIPLINARY RESEARCH •
SHAO Shijing, GUO Pan, ZHAO Liang, WANG Chunlei
The molecular behaviors of interfacial water molecules at the solid/liquid interface are of a fundamental significance in a diverse set of technical and scientific contexts, thus have drawn extensive attentions. On certain surfaces, the water monolayer may exhibit an ordered feature, which may result in the novel wetting phenomenon. In this article, based on the molecular dynamics simulations, we make a detailed structure analysis of the ordered water monolayer on ionic model surface with graphene-like hexagonal lattices under various charges and unit cell sizes. We carefully analyze the water density profiles and potential of mean force, which are the origin of the special hexagonal ordered water structures near the solid surface. The number of hydrogen bonds of the ordered water monolayer near the solid surface is carefully investigated.
Ordered water monolayer,
Molecular dynamics simulations
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