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Predicting heterogeneous ice nucleation with a data-driven approach

Published version
Peer-reviewed

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Authors

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

Abstract

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

Funder: EC | EC Seventh Framework Programm | FP7 Ideas: European Research Council (FP7-IDEAS-ERC - Specific Programme: "Ideas" Implementing the Seventh Framework Programme of the European Community for Research, Technological Development and Demonstration Activities (2007 to 2013)); doi: https://doi.org/10.13039/100011199; Grant(s): 616121

Keywords

Article, /639/638/440/94, /639/638/563/981, /639/705/1042, /639/766/530/2795, /119/118, /129, /139, article

Journal Title

Nature Communications

Conference Name

Journal ISSN

2041-1723

Volume Title

11

Publisher

Nature Publishing Group UK
Sponsorship
RCUK | Engineering and Physical Sciences Research Council (EPSRC) (EP/L000202, EP/P020194/1)