Investigation into Temperature and Size Effects on Behavior of Nano-scale Water Clusters

Abstract

Temperature and size effects on behavior of nano-scale water clusters are investigated by means of molecular dynamics simulations. Hydrogen bond properties and the dipole moment of the water clusters are examined in order to explore the effects of temperature and cluster size on the behaviors of the clusters. 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 average number of hydrogen bonds per water molecule decreases, while the average length of the hydrogen bond increases. Moreover, with a rise in temperature, the average dipole moment per water molecule will slightly decrease. The effect of cluster size, however, is less significant on the hydrogen bond properties and the dipole moment