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

• Published in: 2006 1st IEEE International Conference on Nano/Micro Engineered and Molecular Systems pp. 434 - 437
• Main Authors: Liao, M.L., Ju, S.P., Lin, Y.S., Yang, S.H.
• Format: Conference Proceeding
• Language: English
• Published: IEEE 01.01.2006
• Subjects: Aerospace engineering; Aircraft; Bonding; Chemicals; Computer simulation; Dipole moment; Hydrogen; Hydrogen bond; Molecular dynamics simulations; Nano-scale water clusters; Nanobioscience; Systems engineering and theory; Temperature and size effects; Temperature dependence; Water
• ISBN: 1424401399; 9781424401390
• DOI: 10.1109/NEMS.2006.334793

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