title: Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers.
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.
authors.affiliation: Thomas Young Centre and Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.
authors.forename: Stephen J
authors.initials: SJ
authors.lastname: Cox
authors.affiliation: Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA.
authors.forename: Shawn M
authors.initials: SM
authors.lastname: Kathmann
authors.affiliation: Thomas Young Centre and Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.
authors.forename: Ben
authors.initials: B
authors.lastname: Slater
authors.affiliation: Thomas Young Centre and Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.
authors.forename: Angelos
authors.initials: A
authors.lastname: Michaelides