What Makes a Good Descriptor for Heterogeneous Ice Nucleation on OH-Patterned Surfaces

Freezing of water is arguably one of the most common phase transitions on Earth and almost always happens heterogeneously. Despite its importance, we lack a fundamental understanding of what makes substrates efficient ice nucleators. Here we address this by computing the ice nucleation (IN) ability...

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Bibliographic Details
Published in:arXiv.org 2017-09
Main Authors: Pedevilla, Philipp, Fitzner, Martin, Michaelides, Angelos
Format: Article
Language:English
Subjects:
Freezing
Nucleation
Phase transitions
Substrates
Online Access:Get full text
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Summary:Freezing of water is arguably one of the most common phase transitions on Earth and almost always happens heterogeneously. Despite its importance, we lack a fundamental understanding of what makes substrates efficient ice nucleators. Here we address this by computing the ice nucleation (IN) ability of numerous model hydroxylated substrates with diverse surface hydroxyl (OH) group arrangements. Overall, for the substrates considered, we find that neither the symmetry of the OH patterns nor the similarity between a substrate and ice correlate well with the IN ability. Instead, we find that the OH density and the substrate-water interaction strength are useful descriptors of a material's IN ability. This insight allows the rationalization of ice nucleation ability across a wide range of materials, and can aid the search and design of novel potent ice nucleators in the future.
ISSN:2331-8422
DOI:10.48550/arxiv.1709.03852