title: Phase transitions induced by nanoconfinement in liquid water.
abstract: We present results from molecular dynamics simulations of water confined by two parallel atomically detailed hydrophobic walls. Simulations are performed at T = 300 K and wall-wall separation d = 0.6-1.6 nm. At 0.7 < or = d < or = 0.9 nm, 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 = 0.6 nm, 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.
authors.affiliation: Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York 11210 USA.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Giovambattista
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Rossky
authors.forename: Pablo G
authors.initials: PG
authors.lastname: Debenedetti
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D036103:Nanotechnology / Q000379:methods*; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water