On the increase of the melting temperature of water confined in one-dimensional nano-cavities

Abstract

Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water is extremely challenging for theory, simulations, and experiments. In particular, determining the melting temperature of quasi-one-dimensional ice polymorphs confined in carbon nanotubes has proven to be an exceptionally difficult task, with previous experimental and classical simulations approaches report values ranging from ∼ 180 K up to ∼ 450 K at ambient pressure. In this work, we use a machine learning potential that delivers first principles accuracy to study the phase diagram of water for confinement diameters 9.5 < d < 12.5 A ̊ . We find that several distinct ice polymorphs melt in a surprisingly narrow range between ∼ 280 K and ∼ 310 K, with a melting mechanism that depends on the nanotube diameter. These results shed new light on the melting of ice in one-dimension and have implications for the operating conditions of carbon-based filtration and desalination devices.