Abstract
Recently, ice with stacking disorder structure, consisting of random sequences of cubic ice (Ic) and hexagonal ice (Ih) layers, was reported to be more stable than pure Ih/Ic. Due to a much lower free energy barrier of heterogeneous nucleation, in practice, the freezing process of water is controlled by heterogeneous nucleation triggered by an external medium. Therefore, we carry out molecular dynamic simulations to explore how ice polymorphism depends on the lattice structure of the crystalline substrates on which the ice is grown, focusing on the primary source of atmospheric aerosols, carbon materials. It turns out that, during the nucleation stage, the polymorph of ice nuclei is strongly affected by graphene substrates. For ice nucleation on graphene, we find Ih is the dominant polymorph. This can be attributed to structural similarities between graphene and basal face of Ih. Our results also suggest that the substrate only affects the polymorph of ice close to the graphene surface, with the preference for Ih diminishing as the ice layer grows.
Highlights
Ice nucleation is important in the physical environment and biological systems [1,2,3]
Homogeneous ice nucleation was considered, but in practice, it is almost impossible to eliminate the influence of impurities or external boundaries on ice nucleation [15,16]
The results suggest that the graphene substrate has a preferential selectivity to Ih over Ic, which we attribute to the fact that Ih and graphene share the same hexagonal structure and have a similar lattice structure
Summary
Ice nucleation is important in the physical environment and biological systems [1,2,3]. For the stage of ice nucleation, ice growth, and water freezing completely, respectively, which is consistent with previous reports (about 55%) [5,6,7,35].
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