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.

5 pages; 3 figures; Title changed from previous version on arXiv

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Cited by in corpus (8)

• Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
• The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity
• Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
• Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
• What Makes a Good Descriptor for Heterogeneous Ice Nucleation on OH-Patterned Surfaces
• Stabilization of AgI's polar surfaces by the aqueous environment, and its implications for ice formation
• Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
• Simulations of water nano-confined between corrugated planes