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)


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.