Formation of quasi two-dimensional bilayer ice in hydrophobic slits: A possible candidate for ice XIII?

We performed molecular dynamics simulations of water confined to hydrophobic slit nanopores. Two five-site potential models of water were employed: the ST2 model and the TIP5P model. The simulations confirm our previous simulation results on basis of the four-site TIP4P model of water, that is, upon cooling the confined liquid water may undergo a first-order phase transition to either a bilayer crystalline ice phase or to a bilayer amorphous ice. The selection of the bilayer crystalline phase occurs at the constant normal pressure condition whereas the selection of the bilayer amorphous ice phase is likely to occur at the fixed pore-width condition. This computer-simulation generated ice form, if confirmed by crystallographic or spectroscopic experiments, may be a candidate for ice XIII, provided that purely quasi two-dimensional ice forms (metastable in vacuum) can be viewed as a stand-alone solid phase of ice.