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Coarse grained molecular dynamics simulations are presented in which thesensitivity of the ice nucleation rate to the hydrophilicity of a graphenenanoflake is investigated. We find that an optimal interaction strength forpromoting ice nucleation exists, which coincides with that found previously fora face centered cubic (111) surface. We further investigate the role that thelayering of interfacial water plays in heterogeneous ice nucleation anddemonstrate that the extent of layering is not a good indicator of icenucleating ability for all surfaces. Our results suggest that to be anefficient ice nucleating agent, a surface should not bind water too strongly ifit is able to accommodate high coverages of water.

Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers