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arXiv · 1501.01883

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

Stephen J. Cox·Shawn M. Kathmann·Ben Slater·Angelos Michaelides
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Abstract

Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice nucleation exists, which coincides with that found previously for a face centered cubic (111) surface. We further investigate the role that the layering of interfacial water plays in heterogeneous ice nucleation and demonstrate that the extent of layering is not a good indicator of ice nucleating ability for all surfaces. Our results suggest that to be an efficient ice nucleating agent, a surface should not bind water too strongly if it is able to accommodate high coverages of water.

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Stephen J. Cox, Shawn M. Kathmann, Ben Slater, Angelos Michaelides. 2015-01-08. Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers. https://doi.org/10.1063/1.4919715

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