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.
@article{arxiv.1501.01883,
title = {Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers},
author = {Stephen J. Cox and Shawn M. Kathmann and Ben Slater and Angelos Michaelides},
journal= {arXiv preprint arXiv:1501.01883},
year = {2015}
}
Comments
7 pages; 8 figures; 1 table; Title modified from previous version on arXiv