Water Ice Compression: Principles and Applications

TL;DR

This paper explores the fundamental physics of water ice compression, emphasizing the roles of inter-oxygen repulsion, polarization effects, and coupled hydrogen bonding and electronic dynamics, with implications for other molecular crystals.

Contribution

It provides new insights into the core physics and chemistry of water ice under compression, highlighting the importance of electronic and hydrogen bonding interactions.

Findings

Inter-oxygen repulsion reduces compressibility.

Polarization increases bandgap and dielectric permittivity.

Coupled hydrogen bonding and electronic dynamics are essential.

Abstract

The inter oxygen repulsion opposes compression minimizing the compressibility. Polarization enlarges the bandgap and the dielectric permittivity of water ice by raising the nonbonding states above the Fermi energy. Progress evidences the efficiency and essentiality of the coupled hydrogen bonding and electronic dynamics in revealing the core physics and chemistry of water ice, which could extend to other molecular crystals such as energetic materials.