Journal of Physical Chemistry C;
JUN 6 2019.
Web of Science Citations:
Molecular dynamics simulations provide strong evidence of phase transitions of water confined in transition-metal dichalcogenide MoS2 nanotubes, mostly dictated by size effects. Structural transitions of water (from single-file to pentagonal ice to bulk-like) were found to correlate with the hydrogen bonding network as we increased the pore's diameter. Particularly, the smaller nanotube (0.9 nm diameter) leads water to present higher mobility, while we found a freezing state of water inside a 1.25 nm diameter-long MoS2 nanotube. For larger nanotubes (1.6 nm), bulk-like dynamics is observed. The density effect has been also investigated, being more noticeable inside the smaller nanotubes. The results indicate that the transport of water through MoS2 nanotubes can be as anomalous as in carbon nanotubes, with promising applications in nanofluidic devices such as nanofiltration and gas storage. (AU)