Structure and dynamics of nano-confined water between parallel graphite plates

• Main Authors: Zeng, Jing-Rong, 曾敬容
• Other Authors: Wu, Ten-Ming
• Format: Others
• Language: zh-TW
• Published: 2015
• Online Access: http://ndltd.ncl.edu.tw/handle/11551484375569025977

碩士 === 國立交通大學 === 物理研究所 === 103 === In this paper, we performed molecular dynamics (MD) simulations by LAMMPS to study structural and dynamic properties of the extended simple point charge (SPC/E) model of water molecules confined between two graphite plates separated by at distance (h) 20, 15, 10 and 7Å. Our MD simulations indicate that nano-confined water shows layer structures parallel to the graphite plates and behaves more solid-like as the confined distance between graphite plates varies from 20 to 7Å. The water molecules belonging to different layers have various dynamical behaviors in the direction parallel or perpendicular to the graphite plates. By decreasing h from 20 to 7Å, a blue shift in the power spectrum of velocity autocorrelation function of oxygen atoms was observed in all water layers. In the direction parallel to an OH-bond, the power spectrum of the angular velocity autocorrelation function shows two peaks for water molecules in the central layer within the two graphite plates, and a blue shift for molecules in the layers closest to the graphite wall.