Details

Autor(en) / Beteiligte

• Cox, Stephen J
• Kathmann, Shawn M
• Slater, Ben
• Michaelides, Angelos

Titel

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

Ist Teil von

• The Journal of chemical physics, 2015-05, Vol.142 (18), p.184704-184704

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2015

Quelle

Scitation (American Institute of Physics)

Beschreibungen/Notizen

• 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.