Geisa Lima, Matheus Esteves Ferreira, et al.
ACS Fall 2024
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.
Geisa Lima, Matheus Esteves Ferreira, et al.
ACS Fall 2024
Geisa Lima, Matheus Esteves Ferreira, et al.
Enbraer 2024
Alice Driessen, Susane Unger, et al.
ISMB 2023
Valery Weber, Cristiano Malossi, et al.
ISC 2016