(614b) Complex Behavior of Ordered and Ice-like Water in Carbon Nanotubes Near the Bulk Boiling Point

We report the results of extensive molecular dynamics (MD) simulation of water in a carbon nanotube (CNT) with a specific diameter over a wide range of temperature from 343 K to 423 K. In order to characterize the nature of water we have computed the Kirkwood g-factor, the ten Wolde parameter, the radial distribution, cage correlation, and the intermediate scattering functions, the mean-square displacements of the water molecules, and the connectivity of the oxygen atoms. The computed properties provide evidence for a complex behavior. Some of the properties indicate an ice-like structure, while others point to ordered (but not frozen) water. The connectivity is close to 9. The ordered water exists both below and above the bulk boiling point. The order is identified based on the ten Wolde parameter and may explain, along with the dynamic slow down, the recent discovery of “ice” in CNTs near the bulk boiling point.