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

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

doi:10.13538/j.1001-8042/nst.25.020502

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

NUCLEAR PHYSICS AND INTERDISCIPLINARY RESEARCH | Updated：2021-01-20

- Ordered water monolayer on ionic model substrates studied by molecular dynamics simulations
- Nuclear Science and Techniques Vol. 25, Issue 2, Article number: 020502(2014)
- Affiliations：
  
  1.Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai201800, China
  2.University of Chinese Academy of Sciences, Beijing100049, China
- Author bio：
  
  Corresponding author, wangchunlei@sinap.ac.cn
- Funds：
- DOI：10.13538/j.1001-8042/nst.25.020502
  CLC：
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Shi-Jing SHAO, Pan GUO, Liang ZHAO, et al. Ordered water monolayer on ionic model substrates studied by molecular dynamics simulations. [J]. Nuclear Science and Techniques 25(2):020502(2014)
DOI：

Shi-Jing SHAO, Pan GUO, Liang ZHAO, et al. Ordered water monolayer on ionic model substrates studied by molecular dynamics simulations. [J]. Nuclear Science and Techniques 25(2):020502(2014) DOI： 10.13538/j.1001-8042/nst.25.020502.

摘要

Abstract

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.

关键词

Keywords

Ordered water monolayerHydrogen bondMolecular dynamics simulations

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Related Institution

College of Education, Shanghai Normal University

School of Optical-Electrical Computer Engineering, University of Shanghai for Science and Technology

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