Coalescence Behavior of Water Nanoclusters: Temperature and Size Effects

Temperature and size effects on coalescence behavior of water nanoclusters are investigated in this paper by means of molecular dynamics simulations. The flexible three-centered (F3C) water model is employed in the molecular dynamics simulations. To discuss the coalescence behavior, the whole coalescence process is separated into three stages, including the approaching stage, the coalescing stage, and the coalesced stage, according to the shrinkage evolution of the coalescence process. It is observed from the present study that, with a higher initial temperature and a smaller cluster size, the coalescence rate will amplify. The temperature and temperature fluctuation are highest at the coalescing stage, and the fluctuation is more apparent for a higher initial temperature and a smaller cluster size. Moreover, the average number of hydrogen bonds per water molecule will grow slightly after the coalescence of the water nanoclusters. Variations in the average number of hydrogen bonds during the coalescence increase for a higher initial temperature and a smaller cluster size.