CCB Seminar: A Computational Perspective on the Metastable Phase Behavior of Water (Pablo Debenedetti, Ph.D.)

Speaker:  Pablo Debenedetti, Ph.D., Princeton University

Topic: A computational perspective on the metastable phase behavior of water

The preponderance of experimental evidence is consistent with the existence of a metastable first-order transition between two liquid phases in supercooled water [e.g., 1-3]. Computer simulation has played a major role in defining the frontiers of knowledge in this area [4]. Results from a broad range of computational and theoretical approaches, including molecular dynamics [5], free energy calculations [6], the theory of critical phenomena [5], density functional theory [7,8] and machine learning [7,8], 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.

[1] Kim, K.H. et al., Science, 358, 1589 (2017.)
[2] Kim, K.H. et al., Science, 370, 978 (2020.)
[3] Bachler, J. et al., PNAS, 118, e21081944118 (2021.)
[4] Palmer, J.C. et al., Chem. Rev., 118, 9129 (2018.)
[5] Debenedetti, P.G. et al., Science, 369, 289 (2020.)
[6] Palmer, J.C., Nature, 510, 385 (2014.)
[7] Gartner, T.E. et al., PNAS, 117, 26040 (2020.)
[8] Gartner, T.E. et al., Phys. Rev. Lett., 129, 255702 (2022.)