Nuclear Science and Techniques

《核技术》(英文版) ISSN 1001-8042 CN 31-1559/TL     2019 Impact factor 1.556

Nuclear Science and Techniques ›› 2014, Vol. 25 ›› Issue (2): 020502 doi: 10.13538/j.1001-8042/nst.25.020502

• NUCLEAR PHYSICS AND INTERDISCIPLINARY RESEARCH • Previous Articles     Next Articles

Ordered Water Monolayer on Ionic Model Substrates Studied by Molecular Dynamics Simulations

SHAO Shijing, GUO Pan, ZHAO Liang, WANG Chunlei   

  1. 1Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
    2University of Chinese Academy of Sciences, Beijing 100049, China
  • Contact: WANG Chunlei E-mail:wangchunlei@sinap.ac.cn
PDF ShareIt Export Citation
SHAO Shijing, GUO Pan, ZHAO Liang, WANG Chunlei. Ordered Water Monolayer on Ionic Model Substrates Studied by Molecular Dynamics Simulations.Nuclear Science and Techniques, 2014, 25(2): 020502     doi: 10.13538/j.1001-8042/nst.25.020502

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.

Key words: Ordered water monolayer, hydrogen bond, Molecular dynamics simulations