Details

Autor(en) / Beteiligte

• Cox, Stephen J
• Kathmann, Shawn M
• Slater, Ben
• Michaelides, Angelos

Titel

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

Ist Teil von

• The Journal of chemical physics, 2015-05, Vol.142 (18), p.184705-184705

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2015

Quelle

美国小型学会期刊集（AIP Scitation平台）

Beschreibungen/Notizen

• 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.