Ordered water monolayer on ionic model substrates studied by molecular dynamics simulations

分类： 物理学 >> 核物理学 提交时间： 2023-06-18 合作期刊: 《Nuclear Science and Techniques》

SHAO Shi-Jing GUO Pan ZHAO Liang WANG Chun-Lei

摘要： 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.

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