The molecular dynamics investigation into the adsorptionbehaviour of water nanocluster on a solid substrate

• Main Authors: Jian-yuan Huang, 黃健源
• Other Authors: Chien-hsiang Chao
• Format: Others
• Language: zh-TW
• Published: 2006
• Online Access: http://ndltd.ncl.edu.tw/handle/51991828337537584316

碩士 === 國立中山大學 === 機械與機電工程學系研究所 === 94 === In this paper, molecular dynamics is used to investigate into the adsorption behaviour of water nanocluster on a solid substrate. The potential function of water molecule is F3C (Flexible three-Centered)model. Water nanocluster with radius of 5Ǻ, 7Ǻ and 10Ǻ were studied. Five adsorption parameters between water molecules and the substrate were used to represent the hydrophilic magnitude. The influences of different size and interaction on adsorption behaviour were investigated. The simulation results indicate that when the hydrophilic magnitude is increasing, the water molecule number of adsorption on solid substrate increases, the water nanocluster tends to spread flatly on the substrate, and the contact angle was very close to zero, which represents better wettability. The larger water nanocluster distribute widely upon a substrate.