Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers

Journal Article · Thu May 14 04:00:00 EDT 2015 · Journal of Chemical Physics, 142(18):184705

DOI:https://doi.org/10.1063/1.4919715· OSTI ID:1208721

Cox, Stephen J.; Kathmann, Shawn M.; Slater, B.; Michaelides, Angelos

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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1208721
• Report Number(s): PNNL-SA-111054; KC0301020
• Journal Information: Journal of Chemical Physics, 142(18):184705, Journal Name: Journal of Chemical Physics, 142(18):184705
• Country of Publication: United States
• Language: English