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.


About the speaker:


Pablo Debenedetti is the Class of 1950 Professor in Engineering and Applied Science and Professor of Chemical and Biological Engineering at Princeton University, where he served as Dean for Research between 2013 and 2023. His research interests include the thermodynamics and statistical mechanics of liquids and glasses, in particular water; the theory of hydrophobicity; the theory of nucleation; and chirality phenomena in liquids. He is the author of more than 300 scientific articles and one book, Metastable Liquids. He has received numerous awards in recognition of his research accomplishments, including the Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids from the American Chemical Society; the Rahman Prize in Computational Physics from the American Physical Society; and the Professional Progress, Walker, Institute Lecture and Alpha Chi Sigma Awards from the American Institute of Chemical Engineers. Pablo Debenedetti is a Fellow of the American Institute of Chemical Engineers, the American Association for the Advancement of Science, and the American Physical Society, and a member of the National Academy of Engineering, the National Academy of Sciences, and the American Academy of Arts and Sciences.