A Potential Energy Landscape Study of the Amorphous-Amorphous Transformation in H$_2$O

TL;DR

This study investigates the potential energy landscape of water during amorphous ice transformations, revealing multiple configurations and distinct landscape regions compared to equilibrium liquid states.

Contribution

It provides new insights into the energy landscape during amorphous-amorphous transitions in water, highlighting the existence of multiple stable configurations.

Findings

System does not return to the same landscape region after cycle

Transition regions differ from equilibrium liquid states

Supports multiple configurations for low density amorphous ice

Abstract

We study the potential energy landscape explored during a compression-decompression cycle for the SPC/E (extended simple point charge) model of water. During the cycle, the system changes from low density amorphous ice (LDA) to high density amorphous ice (HDA). After the cycle, the system does not return to the same region of the landscape, supporting the interesting possibility that more than one significantly different configuration corresponds to LDA. We find that the regions of the landscape explored during this transition have properties remarkably different from those explored in thermal equilibrium in the liquid phase.