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It is surprisingly difficult to freeze water. Almost all ice that forms under"mild" conditions (temperatures > -40 degrees Celsius) requires the presence ofa nucleating agent - a solid particle that facilitates the freezing process -such as clay mineral dust, soot or bacteria. In a computer simulation, thepresence of such ice nucleating agents does not necessarily alleviate thedifficulties associated with forming ice on accessible timescales.Nevertheless, in this work we present results from molecular dynamicssimulations in which we systematically compare homogeneous and heterogeneousice nucleation, using the atmospherically important clay mineral kaolinite asour model ice nucleating agent. From our simulations, we do indeed find thatkaolinite is an excellent ice nucleating agent but that contrary toconventional thought, non-basal faces of ice can nucleate at the basal face ofkaolinite. We see that in the liquid phase, the kaolinite surface has a drasticeffect on the density profile of water, with water forming a dense, tightlybound first contact layer. Monitoring the time evolution of the water densityreveals that changes away from the interface may play an important role in thenucleation mechanism. The findings from this work suggest that heterogeneousice nucleating agents may not only enhance the ice nucleation rate, but alsoalter the macroscopic structure of the ice crystals that form.

The Microscopic Features of Heterogeneous Ice Nucleation May Affect the Macroscopic Morphology of Atmospheric Ice Crystals