Phase Transitions Induced by Nanoconfinement in Liquid Water

Nicolas Giovambattista, Peter J. Rossky, and Pablo G. Debenedetti
Phys. Rev. Lett. 102, 050603 – Published 6 February 2009

Abstract

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=0.61.6nm. At 0.7d0.9nm, 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.

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  • Received 20 September 2008

DOI:https://doi.org/10.1103/PhysRevLett.102.050603

©2009 American Physical Society

Authors & Affiliations

Nicolas Giovambattista1,2, Peter J. Rossky3, and Pablo G. Debenedetti2

  • 1Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York 11210 USA
  • 2Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544-5263 USA
  • 3Department of Chemistry and Biochemistry and Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712 USA

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Issue

Vol. 102, Iss. 5 — 6 February 2009

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