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

SJ Cox and SM Kathmann and B Slater and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 142, 184704 (2015).

DOI: 10.1063/1.4919714

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. (C) 2015 Author( s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

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