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.
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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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