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Predicting heterogeneous ice nucleation with a data-driven approach.

Published version
Peer-reviewed

Type

Article

Change log

Authors

Pedevilla, Philipp 
Michaelides, Angelos  ORCID logo  https://orcid.org/0000-0002-9169-169X

Abstract

Water in nature predominantly freezes with the help of foreign materials through a process known as heterogeneous ice nucleation. Although this effect was exploited more than seven decades ago in Vonnegut's pioneering cloud seeding experiments, it remains unclear what makes a material a good ice former. Here, we show through a machine learning analysis of nucleation simulations on a database of diverse model substrates that a set of physical descriptors for heterogeneous ice nucleation can be identified. Our results reveal that, beyond Vonnegut's connection with the lattice match to ice, three new microscopic factors help to predict the ice nucleating ability. These are: local ordering induced in liquid water, density reduction of liquid water near the surface and corrugation of the adsorption energy landscape felt by water. With this we take a step towards quantitative understanding of heterogeneous ice nucleation and the in silico design of materials to control ice formation.

Description

Keywords

37 Earth Sciences, 3701 Atmospheric Sciences

Journal Title

Nat Commun

Conference Name

Journal ISSN

2041-1723
2041-1723

Volume Title

11

Publisher

Springer Science and Business Media LLC