AlbaNova Colloquium

A computational perspective on the metastable phase behavior of liquid water

by Pablo G. Debenedetti (Department of Chemical and Biological Engineering Princeton University)

Europe/Stockholm
Description

The preponderance of experimental evidence is consistent with the existence of a metastable first-order transition between two liquid phases in supercooled water. Computer simulation has played a major role in defining the frontiers of knowledge in this area. Results from a broad range of computational and theoretical approaches, including molecular dynamics, free energy calculations, the theory of critical phenomena, density functional theory and machine learning, support the existence of a metastable critical point in supercooled water. This has important consequences for the observed behavior of ordinary, stable liquid water at ambient conditions.