Phase Transitions Induced by Nanoconfinement in Liquid Water

We present results from molecular dynamics simulations of water confined by two parallel atomically detailed hydrophobic walls. Simulations are performed at T=300K and wall-wall separation d=0.6-1.6nm. At 0.7≤d≤0.9nm, a first order transition occurs between a bilayer liquid (BL) and a trilayer heterogeneous fluid (THF) as water density increases. The THF is characterized by a liquid (central) layer and two crystal-like layers next to the walls. The BL-THF transition involves freezing of the two surface layers in contact with the walls. At d=0.6nm, the THF transforms into a bilayer ice (BI) upon decompression. Both the BL-THF and BI-THF transitions are induced by the surface regular atomic-scale structure.