滑石
情感(语言学)
材料科学
曲面(拓扑)
极地的
化学工程
化学物理
化学
复合材料
物理
几何学
心理学
数学
天文
沟通
工程类
作者
Zhuangzhuang Chen,Chonghai Qi,Xuepeng Teng,Bo Zhou,Chunlei Wang
出处
期刊:Communications in Theoretical Physics
[IOP Publishing]
日期:2021-09-27
卷期号:73 (11): 115501-115501
被引量:4
标识
DOI:10.1088/1572-9494/ac213f
摘要
Based on molecular dynamics simulations, we have studied the wetting behaviors of water on the talc-like surface with different surface polarity by modifying the charge distribution of surface hydroxyl (–OH) groups. With the change of the charge of the hydrogen atom (denoted as δq) in –OH group, the contact angle decreases from 91° to 50° and then remains constant. On the surfaces with the larger charge of hydrogen atoms (δq ≥ 0.2 e), a water droplet is formed above a water monolayer, which is exactly contacted on the surface. Each water molecule in the monolayer forms one hydrogen bond (H bond) with surface –OH groups, without participating in any H bond with the water molecules within the monolayer or with the water molecules above the monolayer. The polarity of the –OH group also has a great influence on the dynamic behaviors of the interface water, such as residence time, hydrogen bond lifetime and self-diffusion coefficient. The diffusion of water molecules in the water monolayer near the highly polar surface is greatly suppressed, and the residence time of water molecules in the water monolayer even exceeds 12 ns.
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