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First principles simulations of water-solid interfaces and the initial stages of ice nucleation

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Water is not easy to freeze! The homogeneous freezing point of pure water is some 30-40 degrees below zero. Invariably then when water freezes it does so heterogeneously on the surface of some foreign particle. In this talk I will discuss our recent first principles simulations of such heterogeneous ice nucleation events on a variety of solid surfaces. I will show how the subtle interplay of bonding within the overlayers and to the substrate conspires to yield a rich variety of structures, including even ice structures built from pentagons. I will also show how surprisingly strong quantum nuclear effects can lead to hydrogen bond symmetrisation in certain ice overlayers on metal surfaces

This talk is part of the Surfaces, Microstructure and Fracture Group series.

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