Aneesur Rahman Prize for Computational Physics Winner: Pablo G. DebenedettiA Computational Perspective on the Physics of Supercooled Water*

There has been uninterrupted interest in the physics of supercooled water since pioneering experiments by Speedy and Angell [1] first revealed pronounced increases in water’s response functions upon cooling. The preponderance of experimental evidence [2, 3] is consistent with the existence of a metastable critical point at deeply supercooled conditions. This point marks the termination of a locus of metastable liquid-liquid coexistence [4]. Free energy calculations [5], molecular dynamics simulations [6], and a combination of machine learning, computational chemistry, and advanced sampling [7, 8] support the existence of a second critical point in supercooled water, and illustrate the essential role that computer simulations have played in defining the frontiers of knowledge in this area. 

 

[1] R.J. Speedy and C.A. Angell, J. Chem. Phys., 65, 851 (1976).

[2] P. Gallo et al., Chem. Rev., 116, 7463 (2016).

[3] K.H. Kim et al., Science, 370, 978 (2020).

[4] O. Mishima and H.E. Stanley, Nature, 396, 329 (1998).

[5] J.C. Palmer et al., Nature, 510, 385 (2014).

[6] P.G. Debenedetti et al., Science, 369, 289 (2020).

[7] T.E. Gartner et al., PNAS, 117, 26040 (2020).

[8] P.M. Piaggi et al., PNAS, 119, e2207294119 (2022).