Investigation into Temperature and Size Effects on Behaviors of Water Nanoclusters

• Main Authors: Sheng-Hui Yang, 楊勝輝
• Other Authors: Shin-Pon Ju
• Format: Others
• Language: zh-TW
• Published: 2006
• Online Access: http://ndltd.ncl.edu.tw/handle/25027517322540011509

碩士 === 國立中山大學 === 機械與機電工程學系研究所 === 94 === Structure properties of water clusters are investigated in this study by means of molecular dynamics simulations. The oxygen density profile, dipole moment and hydrogen bond properties of water clusters are all examined. The temperature dependence and size dependence of the structure properties are also explored in the present study. Upon the molecular dynamics simulations, the flexible three-centered (F3C) water potential is used to model the inter- and intra-actions of the water molecule. It is found that as the temperature rises, the density of the oxygen and the average number of hydrogen bonds per water molecule will decrease. The effect of cluster size, however, is less significant on the structure properties. The differences between the structural properties for the surface region and those for the interior region of the cluster are also investigated. It is found that as the temperature rises, the average number of hydrogen bonds per water molecule decreases, but the ratio of surface water molecules increases. After comparing the water densities in interior regions and the average number of hydrogen bonds in those regions, we find there is no apparent size effect on water molecules in the interior region, whereas the size of the water cluster has a significant influence on the behavior of water molecules at the surface region.