A structural indicator for water built upon potential energy considerations

MONTES DE OCA, JOAN M.; SCIORTINO, FRANCESCO; APPIGNANESI, GUSTAVO A.

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: Chicago; Año: 2020 vol. 152 p. 244503 - 244510

0021-9606

We introduce a parameter-free structural indicator to classify local environments of water molecules in stable and supercooled liquid states, which reveals a clear two-peak distribution of local properties. The majority of molecules are tetrahedrally coordinated (T molecules), via low-energy hydrogen bonds. The minority component, whose relative concentration decreases with a decrease in the temperature at constant pressure, is characterized by prevalently three-coordinated molecules, giving rise to a distorted local network around them (D molecules). The inter-conversion between T and D molecules explains the increasing specific heat at constant pressure on cooling. The local structure around a T molecule resembles the one found experimentally in low-density amorphous ice (a network structure mostly composed by T molecules), while the local structure around a D molecule is reminiscent of the structural properties of high-density amorphous ice (a network structure composed by a mixture of T and D molecules).