Molecular dynamics analysis for rotational motions of water molecules encapsulated in a carbon nanotube

Abstract

To understand the phase transitionor or crossover of water inside a carbon nanotube (CNT), it is neseccary to know how the motions of the water molecules freeze as the temperature decreases. In this study, we perfomr the molecular dynamics simulation for the water inside the CNT (13,0). By using the the trajectories of the water molecules obtained from the simulations, we estimated the rotational autocorrelation functions, and the results suggest that water molcules can not rotate perfectly.