Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model.

ABSTRACT: Liquid water can be supercooled up to about 50 K below the melting point before undergoing homogeneous ice nucleation. Based on experimental thermodynamic observations and computer simulations, it was hypothesized that below this temperature and at pressures of several kbar, water undergoes a liquid-liquid phase transition (LLPT) and the transition line ends at a second critical point. However, challenges in experiments and simulations at such deep cooling leave doubts about the nature of the LLPT and the existence of the critical point. Here, we use molecular dynamics simulations with a highly accurate and computationally efficient polarizable water model to establish the character of the LLPT and identify the location of the second critical point. Our microsecond-long simulations provide

SUBMITTER: Wang LP 

PROVIDER: S-EPMC12846770 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature