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:
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1208721
- Report Number(s):
- PNNL-SA-111054
KC0301020
- DOE Contract Number:
- AC05-76RL01830
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Chemical Physics, 142(18):184705
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics, 142(18):184705
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Cox, Stephen J., Kathmann, Shawn M., Slater, B., and Michaelides, Angelos. Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers. United States: N. p., 2015.
Web. doi:10.1063/1.4919715.
Cox, Stephen J., Kathmann, Shawn M., Slater, B., & Michaelides, Angelos. Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers. United States. https://doi.org/10.1063/1.4919715
Cox, Stephen J., Kathmann, Shawn M., Slater, B., and Michaelides, Angelos. 2015.
"Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers". United States. https://doi.org/10.1063/1.4919715.
@article{osti_1208721,
title = {Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers},
author = {Cox, Stephen J. and Kathmann, Shawn M. and Slater, B. and Michaelides, Angelos},
abstractNote = {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.},
doi = {10.1063/1.4919715},
url = {https://www.osti.gov/biblio/1208721},
journal = {Journal of Chemical Physics, 142(18):184705},
number = ,
volume = ,
place = {United States},
year = {Thu May 14 00:00:00 EDT 2015},
month = {Thu May 14 00:00:00 EDT 2015}
}
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