Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 24, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0010895
Keywords
-
Funding
- CONICET
- ANPCyT [PICT2015/1893, PICT2017/3127]
- MIUR-PRIN 2018 [2017Z55KCW]
- UNS
Ask authors/readers for more resources
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).
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available