Title :
Investigation into Temperature and Size Effects on Behavior of Nano-scale Water Clusters
Author :
Liao, M.L. ; Ju, S.P. ; Lin, Y.S. ; Yang, S.H.
Author_Institution :
Dept. of Aircraft Eng., Air Force Inst. of Technol., Kaohsiung
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
Keywords :
hydrogen bonds; molecular clusters; molecular dynamics method; molecular moments; nanoparticles; water; H2O; cluster size; dipole moment; hydrogen bond property; molecular dynamics simulations; nanoscale water clusters; size effect; temperature effect; water potential; Aerospace engineering; Aircraft; Bonding; Chemicals; Computer simulation; Hydrogen; Nanobioscience; Systems engineering and theory; Temperature dependence; Water; Dipole moment; Hydrogen bond; Molecular dynamics simulations; Nano-scale water clusters; Temperature and size effects;
Conference_Titel :
Nano/Micro Engineered and Molecular Systems, 2006. NEMS '06. 1st IEEE International Conference on
Conference_Location :
Zhuhai
Print_ISBN :
1-4244-0139-9
Electronic_ISBN :
1-4244-0140-2
DOI :
10.1109/NEMS.2006.334793
