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

Journal Article · Thu May 14 04:00:00 EDT 2015 · Journal of Chemical Physics, 142(18):184704

DOI:https://doi.org/10.1063/1.4919714· OSTI ID:1208720

Cox, Stephen J.; Kathmann, Shawn M.; Slater, B.; Michaelides, Angelos

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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1208720
• Report Number(s): PNNL-SA-111053; KC0301020
• Journal Information: Journal of Chemical Physics, 142(18):184704, Journal Name: Journal of Chemical Physics, 142(18):184704
• Country of Publication: United States
• Language: English