The anomalously high melting temperature of bilayer ice

N Kastelowitz and JC Johnston and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 132, 124511 (2010).

DOI: 10.1063/1.3368793

Confinement of water usually depresses its melting temperature. Here we use molecular dynamics simulations to determine the liquid-crystal equilibrium temperature for water confined between parallel hydrophobic or mildly hydrophilic plates as a function of the distance between the surfaces. We find that bilayer ice, an ice polymorph in which the local environment of each water molecule strongly departs from the most stable tetrahedral structure, has the highest melting temperature (T(m)) of the series of l-layer ices. The melting temperature of bilayer ice is not only unusually high compared to the other confined ices, but also above the melting point of bulk hexagonal ice. Recent force microscopy experiments of water confined between graphite and a tungsten tip reveal the formation of ice at room temperature K. B. Jinesh and J. W. M. Frenken, Phys. Rev. Lett. 101, 036101 (2008). Our results suggest that bilayer ice, for which we compute a T(m) as high as 310 K in hydrophobic confinement, is the crystal formed in those experiments.

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