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.
Revised: July 29, 2015 |
Published: May 14, 2015
Citation
Cox S.J., S.M. Kathmann, B. Slater, and A. Michaelides. 2015.Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers.Journal of Chemical Physics 142, no. 18:184705.PNNL-SA-111054.doi:10.1063/1.4919715