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What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfaces

Pedevilla, P; Fitzner, M; Michaelides, A; (2017) What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfaces. Physical Review B , 96 , Article 115441. 10.1103/PhysRevB.96.115441. Green open access

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Abstract

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.

Type: Article
Title: What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfaces
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.96.115441
Publisher version: http://doi.org/10.1103/PhysRevB.96.115441
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery-pp.ucl.ac.uk/id/eprint/10025743
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