title: Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity.
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.
authors.affiliation: Thomas Young Centre and Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.
authors.forename: Stephen J
authors.initials: SJ
authors.lastname: Cox
authors.affiliation: Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA.
authors.forename: Shawn M
authors.initials: SM
authors.lastname: Kathmann
authors.affiliation: Thomas Young Centre and Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.
authors.forename: Ben
authors.initials: B
authors.lastname: Slater
authors.affiliation: Thomas Young Centre and Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.
authors.forename: Angelos
authors.initials: A
authors.lastname: Michaelides