Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers
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 Lab. (PNNL), Richland, WA (United States)
- 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
Similar Records
Importance of aerosol composition, mixing state, and morphology for heterogeneous ice nucleation: A combined field and laboratory approach
A water activity based model of heterogeneous ice nucleation kinetics for freezing of water and aqueous solution droplets