Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations.

ABSTRACT: Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water whereby two distinct liquid phases of different densities coexist. Analyzing long molecular dynamics simulations performed using deep neural-network force fields trained to accurate quantum mechanical data, we demonstrate that the low-density liquid phase displays a strong propensity toward spontaneous polarization, as witnessed by large and long-lived collective dipole fluctuations. Our findings suggest that the dynamical stability of the low-density phase, and hence the transition from high-density to low-density liquid, is triggered by a collective process involving an accumulation of rotational angular jumps, which could ignite lar

SUBMITTER: Malosso C 

PROVIDER: S-EPMC11317578 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature