Liquid water contains the building blocks of diverse ice phases.

Nat Commun

Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, UK.

Published: November 2020

Water molecules can arrange into a liquid with complex hydrogen-bond networks and at least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a puzzle how or whether this multitude of arrangements in different phases of water are related. Here we investigate the structural similarities between liquid water and a comprehensive set of 54 ice phases in simulations, by directly comparing their local environments using general atomic descriptors, and also by demonstrating that a machine-learning potential trained on liquid water alone can predict the densities, lattice energies, and vibrational properties of the ices. The finding that the local environments characterising the different ice phases are found in water sheds light on the phase behavior of water, and rationalizes the transferability of water models between different phases.

Download full-text PDF

Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7666157PMC
http://dx.doi.org/10.1038/s41467-020-19606-yDOI Listing

Publication Analysis

Top Keywords

ice phases
16
liquid water
12
phases water
12
local environments
8
water
7
phases
6
liquid
4
water building
4
building blocks
4
blocks diverse
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!