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Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity

Cox, SJ; Kathmann, SM; Slater, B; Michaelides, A; (2015) Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity. Journal of Chemical Physics , 142 (18) 10.1063/1.4919714. Green open access

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Abstract

Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material’s surface affect its ability to form ice has remained elusive. Here, we use molecular dynamics simulations to directly probe heterogeneous ice nucleation at a hexagonal surface of a nanoparticle of varying hydrophilicity. Surprisingly, we find that structurally identical surfaces can both inhibit and promote ice formation and analogous to a chemical catalyst, it is found that an optimal interaction between the surface and the water exists for promoting ice nucleation. We use our microscopic understanding of the mechanism to design a modified surface in silico with enhanced ice nucleating ability.

Type: Article
Title: Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4919714
Publisher version: http://dx.doi.org/10.1063/1.4919714
Language: English
Additional information: © 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
Keywords: Science & technology, physical sciences, chemistry, physical, physics, atomic, molecular & chemical, chemistry, physics, supercooled water, kaolinite, crystallization, adsorption, catalysts, dynamics, design, clouds, carbon, films.
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 Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1480739
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